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 09:26:45 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_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.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/c84a/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 09:27:32 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/c84/analyzed_input/analyzed_15.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -946.064 COOR>REMARK E-NOE_restraints: 47.0868 COOR>REMARK E-CDIH_restraints: 2.13969 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.532804E-02 COOR>REMARK RMS-CDIH_restraints: 0.43571 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 1 1 3 25 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:23:28 created by user: COOR>ATOM 1 HA MET 1 1.619 -0.711 -1.921 1.00 0.00 COOR>ATOM 2 CB MET 1 2.016 1.393 -1.876 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 21:04:29 $ X-PLOR>!$RCSfile: waterrefine15.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.391000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.100000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.836000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.777000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.801000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.440000 X-PLOR>evaluate ($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= 1981(MAXA= 36000) NBOND= 1999(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 135(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= 2629(MAXA= 36000) NBOND= 2431(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 351(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= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(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= 2305(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 3723(MAXT= 36000) NGRP= 243(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= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(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= 2488(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 304(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= 3136(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 520(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= 2692(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 372(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= 3340(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 588(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= 2692(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 372(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= 3340(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 588(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= 2749(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 391(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= 3397(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 607(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= 2896(MAXA= 36000) NBOND= 2609(MAXB= 36000) NTHETA= 3920(MAXT= 36000) NGRP= 440(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= 3544(MAXA= 36000) NBOND= 3041(MAXB= 36000) NTHETA= 4136(MAXT= 36000) NGRP= 656(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3118(MAXA= 36000) NBOND= 2757(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 514(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= 3766(MAXA= 36000) NBOND= 3189(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 730(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= 3343(MAXA= 36000) NBOND= 2907(MAXB= 36000) NTHETA= 4069(MAXT= 36000) NGRP= 589(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= 3991(MAXA= 36000) NBOND= 3339(MAXB= 36000) NTHETA= 4285(MAXT= 36000) NGRP= 805(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= 3457(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 627(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= 4105(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 843(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= 3457(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 627(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= 4105(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 843(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= 3664(MAXA= 36000) NBOND= 3121(MAXB= 36000) NTHETA= 4176(MAXT= 36000) NGRP= 696(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= 4312(MAXA= 36000) NBOND= 3553(MAXB= 36000) NTHETA= 4392(MAXT= 36000) NGRP= 912(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= 3688(MAXA= 36000) NBOND= 3137(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 704(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= 4336(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 4400(MAXT= 36000) NGRP= 920(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= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(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= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(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= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(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= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4502(MAXT= 36000) NGRP= 1022(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= 4186(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 4350(MAXT= 36000) NGRP= 870(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= 4834(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4566(MAXT= 36000) NGRP= 1086(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= 4372(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4412(MAXT= 36000) NGRP= 932(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= 5020(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4628(MAXT= 36000) NGRP= 1148(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= 4372(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4412(MAXT= 36000) NGRP= 932(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= 5020(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4628(MAXT= 36000) NGRP= 1148(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= 4372(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4412(MAXT= 36000) NGRP= 932(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= 5020(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4628(MAXT= 36000) NGRP= 1148(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= 4372(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4412(MAXT= 36000) NGRP= 932(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= 5020(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4628(MAXT= 36000) NGRP= 1148(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= 4372(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4412(MAXT= 36000) NGRP= 932(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= 5020(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4628(MAXT= 36000) NGRP= 1148(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= 4372(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4412(MAXT= 36000) NGRP= 932(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= 5020(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4628(MAXT= 36000) NGRP= 1148(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= 4375(MAXA= 36000) NBOND= 3595(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 933(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= 5023(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1149(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= 4504(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4456(MAXT= 36000) NGRP= 976(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= 5152(MAXA= 36000) NBOND= 4113(MAXB= 36000) NTHETA= 4672(MAXT= 36000) NGRP= 1192(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= 4630(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4498(MAXT= 36000) NGRP= 1018(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= 5278(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4714(MAXT= 36000) NGRP= 1234(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= 4630(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4498(MAXT= 36000) NGRP= 1018(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= 5278(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4714(MAXT= 36000) NGRP= 1234(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= 4693(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 4519(MAXT= 36000) NGRP= 1039(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= 5341(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1255(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5647(MAXA= 36000) NBOND= 4443(MAXB= 36000) NTHETA= 4837(MAXT= 36000) NGRP= 1357(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= 5206(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4690(MAXT= 36000) NGRP= 1210(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= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(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= 5206(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4690(MAXT= 36000) NGRP= 1210(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= 5854(MAXA= 36000) NBOND= 4581(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1426(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= 5239(MAXA= 36000) NBOND= 4171(MAXB= 36000) NTHETA= 4701(MAXT= 36000) NGRP= 1221(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= 5887(MAXA= 36000) NBOND= 4603(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1437(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= 5437(MAXA= 36000) NBOND= 4303(MAXB= 36000) NTHETA= 4767(MAXT= 36000) NGRP= 1287(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= 6085(MAXA= 36000) NBOND= 4735(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1503(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= 5464(MAXA= 36000) NBOND= 4321(MAXB= 36000) NTHETA= 4776(MAXT= 36000) NGRP= 1296(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= 6112(MAXA= 36000) NBOND= 4753(MAXB= 36000) NTHETA= 4992(MAXT= 36000) NGRP= 1512(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= 5464(MAXA= 36000) NBOND= 4321(MAXB= 36000) NTHETA= 4776(MAXT= 36000) NGRP= 1296(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= 6112(MAXA= 36000) NBOND= 4753(MAXB= 36000) NTHETA= 4992(MAXT= 36000) NGRP= 1512(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= 5464(MAXA= 36000) NBOND= 4321(MAXB= 36000) NTHETA= 4776(MAXT= 36000) NGRP= 1296(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= 6112(MAXA= 36000) NBOND= 4753(MAXB= 36000) NTHETA= 4992(MAXT= 36000) NGRP= 1512(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= 5464(MAXA= 36000) NBOND= 4321(MAXB= 36000) NTHETA= 4776(MAXT= 36000) NGRP= 1296(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= 6112(MAXA= 36000) NBOND= 4753(MAXB= 36000) NTHETA= 4992(MAXT= 36000) NGRP= 1512(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= 5464(MAXA= 36000) NBOND= 4321(MAXB= 36000) NTHETA= 4776(MAXT= 36000) NGRP= 1296(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= 6112(MAXA= 36000) NBOND= 4753(MAXB= 36000) NTHETA= 4992(MAXT= 36000) NGRP= 1512(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= 5464(MAXA= 36000) NBOND= 4321(MAXB= 36000) NTHETA= 4776(MAXT= 36000) NGRP= 1296(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= 6112(MAXA= 36000) NBOND= 4753(MAXB= 36000) NTHETA= 4992(MAXT= 36000) NGRP= 1512(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= 5464(MAXA= 36000) NBOND= 4321(MAXB= 36000) NTHETA= 4776(MAXT= 36000) NGRP= 1296(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= 6112(MAXA= 36000) NBOND= 4753(MAXB= 36000) NTHETA= 4992(MAXT= 36000) NGRP= 1512(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6163(MAXA= 36000) NBOND= 4787(MAXB= 36000) NTHETA= 5009(MAXT= 36000) NGRP= 1529(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= 5557(MAXA= 36000) NBOND= 4383(MAXB= 36000) NTHETA= 4807(MAXT= 36000) NGRP= 1327(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= 6205(MAXA= 36000) NBOND= 4815(MAXB= 36000) NTHETA= 5023(MAXT= 36000) NGRP= 1543(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= 5557(MAXA= 36000) NBOND= 4383(MAXB= 36000) NTHETA= 4807(MAXT= 36000) NGRP= 1327(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= 6205(MAXA= 36000) NBOND= 4815(MAXB= 36000) NTHETA= 5023(MAXT= 36000) NGRP= 1543(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= 5563(MAXA= 36000) NBOND= 4387(MAXB= 36000) NTHETA= 4809(MAXT= 36000) NGRP= 1329(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= 6211(MAXA= 36000) NBOND= 4819(MAXB= 36000) NTHETA= 5025(MAXT= 36000) NGRP= 1545(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= 5728(MAXA= 36000) NBOND= 4497(MAXB= 36000) NTHETA= 4864(MAXT= 36000) NGRP= 1384(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= 6376(MAXA= 36000) NBOND= 4929(MAXB= 36000) NTHETA= 5080(MAXT= 36000) NGRP= 1600(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= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(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= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(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= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(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= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(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= 5782(MAXA= 36000) NBOND= 4533(MAXB= 36000) NTHETA= 4882(MAXT= 36000) NGRP= 1402(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= 6430(MAXA= 36000) NBOND= 4965(MAXB= 36000) NTHETA= 5098(MAXT= 36000) NGRP= 1618(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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 5836 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/c84a/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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 2 atoms have been selected out of 5836 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 3 atoms have been selected out of 5836 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5836 SELRPN: 2 atoms have been selected out of 5836 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 3 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 6 atoms have been selected out of 5836 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 5836 SELRPN: 2 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN: 1 atoms have been selected out of 5836 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/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 5836 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5836 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5836 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5836 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3876 atoms have been selected out of 5836 SELRPN: 3876 atoms have been selected out of 5836 SELRPN: 3876 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5836 SELRPN: 1960 atoms have been selected out of 5836 SELRPN: 1960 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 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 5836 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11628 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14924 exclusions, 5050 interactions(1-4) and 9874 GB exclusions NBONDS: found 566702 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11361.002 grad(E)=14.158 E(BOND)=146.377 E(ANGL)=82.500 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1048.759 E(ELEC)=-13605.933 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11450.838 grad(E)=13.060 E(BOND)=150.469 E(ANGL)=88.459 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1040.420 E(ELEC)=-13697.480 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11607.968 grad(E)=12.470 E(BOND)=248.473 E(ANGL)=226.818 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1009.061 E(ELEC)=-14059.613 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11791.482 grad(E)=11.467 E(BOND)=386.957 E(ANGL)=142.155 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=985.604 E(ELEC)=-14273.492 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11867.807 grad(E)=11.786 E(BOND)=637.080 E(ANGL)=92.166 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=960.699 E(ELEC)=-14525.046 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12126.629 grad(E)=11.425 E(BOND)=681.078 E(ANGL)=95.493 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=966.522 E(ELEC)=-14837.016 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12295.345 grad(E)=13.041 E(BOND)=1022.510 E(ANGL)=122.189 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=994.692 E(ELEC)=-15402.029 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12679.639 grad(E)=15.561 E(BOND)=855.027 E(ANGL)=193.944 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1060.828 E(ELEC)=-15756.732 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12683.656 grad(E)=14.824 E(BOND)=856.289 E(ANGL)=166.313 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1051.639 E(ELEC)=-15725.190 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13113.579 grad(E)=13.020 E(BOND)=799.559 E(ANGL)=154.347 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1105.600 E(ELEC)=-16140.378 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13113.663 grad(E)=12.960 E(BOND)=798.408 E(ANGL)=151.066 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1104.446 E(ELEC)=-16134.877 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13275.505 grad(E)=12.007 E(BOND)=531.352 E(ANGL)=133.435 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1088.483 E(ELEC)=-15996.069 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13282.215 grad(E)=11.459 E(BOND)=562.621 E(ANGL)=116.551 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1090.652 E(ELEC)=-16019.334 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-13361.812 grad(E)=11.007 E(BOND)=467.450 E(ANGL)=96.356 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1087.103 E(ELEC)=-15980.014 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13377.346 grad(E)=11.330 E(BOND)=421.199 E(ANGL)=102.315 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1085.181 E(ELEC)=-15953.335 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13447.501 grad(E)=11.596 E(BOND)=352.538 E(ANGL)=187.527 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1067.758 E(ELEC)=-16022.618 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13448.653 grad(E)=11.388 E(BOND)=358.588 E(ANGL)=170.771 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1069.499 E(ELEC)=-16014.805 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13567.387 grad(E)=11.210 E(BOND)=313.152 E(ANGL)=160.090 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1057.323 E(ELEC)=-16065.246 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13666.711 grad(E)=12.128 E(BOND)=333.898 E(ANGL)=152.951 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1047.033 E(ELEC)=-16167.886 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566816 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13902.486 grad(E)=12.324 E(BOND)=491.478 E(ANGL)=128.724 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1011.822 E(ELEC)=-16501.805 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13904.249 grad(E)=12.559 E(BOND)=516.337 E(ANGL)=135.269 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1010.282 E(ELEC)=-16533.431 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13926.473 grad(E)=13.437 E(BOND)=927.688 E(ANGL)=182.752 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=972.130 E(ELEC)=-16976.337 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-14030.487 grad(E)=11.055 E(BOND)=682.878 E(ANGL)=100.070 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=986.412 E(ELEC)=-16767.142 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14074.946 grad(E)=10.888 E(BOND)=619.749 E(ANGL)=98.882 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=983.835 E(ELEC)=-16744.706 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-14119.417 grad(E)=11.184 E(BOND)=522.161 E(ANGL)=104.044 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=978.725 E(ELEC)=-16691.641 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-14160.732 grad(E)=12.489 E(BOND)=468.743 E(ANGL)=188.550 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=995.406 E(ELEC)=-16780.725 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-14178.821 grad(E)=11.391 E(BOND)=480.149 E(ANGL)=135.035 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=988.553 E(ELEC)=-16749.851 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14262.102 grad(E)=11.249 E(BOND)=454.804 E(ANGL)=139.415 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1010.227 E(ELEC)=-16833.842 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14278.615 grad(E)=11.591 E(BOND)=465.723 E(ANGL)=152.901 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1030.695 E(ELEC)=-16895.227 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14317.477 grad(E)=12.287 E(BOND)=426.636 E(ANGL)=130.707 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1046.365 E(ELEC)=-16888.479 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-14339.774 grad(E)=11.110 E(BOND)=436.151 E(ANGL)=107.955 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1039.858 E(ELEC)=-16891.031 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14397.146 grad(E)=10.880 E(BOND)=451.580 E(ANGL)=104.228 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1047.608 E(ELEC)=-16967.856 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-14462.679 grad(E)=11.522 E(BOND)=574.131 E(ANGL)=131.747 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1080.341 E(ELEC)=-17216.193 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-14466.516 grad(E)=11.185 E(BOND)=542.636 E(ANGL)=119.910 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1073.299 E(ELEC)=-17169.655 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567191 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-14563.862 grad(E)=11.679 E(BOND)=647.187 E(ANGL)=129.068 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1122.869 E(ELEC)=-17430.279 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-14564.608 grad(E)=11.526 E(BOND)=633.708 E(ANGL)=124.700 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1117.552 E(ELEC)=-17407.862 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14666.542 grad(E)=11.375 E(BOND)=573.848 E(ANGL)=117.839 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1175.252 E(ELEC)=-17500.774 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-14667.717 grad(E)=11.207 E(BOND)=574.748 E(ANGL)=113.124 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1168.958 E(ELEC)=-17491.841 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-14743.495 grad(E)=10.872 E(BOND)=511.620 E(ANGL)=114.263 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1201.100 E(ELEC)=-17537.771 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-14748.634 grad(E)=10.999 E(BOND)=500.651 E(ANGL)=123.104 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1213.382 E(ELEC)=-17553.064 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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 | ------------------------------------------------------------------------------- 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 5836 X-PLOR> vector do (refx=x) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5836 SELRPN: 0 atoms have been selected out of 5836 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17508 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14924 exclusions, 5050 interactions(1-4) and 9874 GB exclusions NBONDS: found 567465 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 =-14748.634 grad(E)=10.999 E(BOND)=500.651 E(ANGL)=123.104 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1213.382 E(ELEC)=-17553.064 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14729.701 grad(E)=10.789 E(BOND)=493.062 E(ANGL)=122.080 | | E(DIHE)=917.823 E(IMPR)=29.974 E(VDW )=1211.448 E(ELEC)=-17553.155 | | E(HARM)=0.001 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=46.972 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.918 grad(E)=11.026 E(BOND)=499.942 E(ANGL)=123.009 | | E(DIHE)=917.886 E(IMPR)=29.903 E(VDW )=1213.203 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=47.076 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14748.642 grad(E)=10.999 E(BOND)=500.645 E(ANGL)=123.103 | | E(DIHE)=917.892 E(IMPR)=0.175 E(VDW )=1213.380 E(ELEC)=-17553.064 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=47.087 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.144 grad(E)=10.987 E(BOND)=500.293 E(ANGL)=123.056 | | E(DIHE)=917.889 E(IMPR)=0.175 E(VDW )=1213.292 E(ELEC)=-17553.068 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=47.081 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.395 grad(E)=10.980 E(BOND)=500.118 E(ANGL)=123.032 | | E(DIHE)=917.887 E(IMPR)=0.175 E(VDW )=1213.247 E(ELEC)=-17553.070 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=47.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.521 grad(E)=10.977 E(BOND)=500.030 E(ANGL)=123.020 | | E(DIHE)=917.887 E(IMPR)=0.175 E(VDW )=1213.225 E(ELEC)=-17553.071 | | E(HARM)=0.000 E(CDIH)=2.136 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.856 grad(E)=11.027 E(BOND)=499.986 E(ANGL)=123.015 | | E(DIHE)=917.886 E(IMPR)=29.903 E(VDW )=1213.214 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.521 grad(E)=10.977 E(BOND)=500.030 E(ANGL)=123.020 | | E(DIHE)=917.887 E(IMPR)=0.175 E(VDW )=1213.225 E(ELEC)=-17553.071 | | E(HARM)=0.000 E(CDIH)=2.136 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.552 grad(E)=10.977 E(BOND)=500.008 E(ANGL)=123.018 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.220 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.568 grad(E)=10.976 E(BOND)=499.997 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.217 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.848 grad(E)=11.028 E(BOND)=499.992 E(ANGL)=123.015 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.568 grad(E)=10.976 E(BOND)=499.997 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.217 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.572 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.846 grad(E)=11.028 E(BOND)=499.993 E(ANGL)=123.015 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.572 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.572 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.572 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.846 grad(E)=11.028 E(BOND)=499.993 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.572 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.993 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.572 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.572 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.993 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.572 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.572 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17508 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14730.610 grad(E)=10.767 E(BOND)=492.426 E(ANGL)=121.994 | | E(DIHE)=917.817 E(IMPR)=29.981 E(VDW )=1211.282 E(ELEC)=-17553.164 | | E(HARM)=0.001 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=46.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14720.846 grad(E)=11.004 E(BOND)=499.289 E(ANGL)=122.920 | | E(DIHE)=917.880 E(IMPR)=29.910 E(VDW )=1213.038 E(ELEC)=-17553.080 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=47.066 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.854 grad(E)=11.028 E(BOND)=499.988 E(ANGL)=123.015 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.215 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14719.845 grad(E)=11.028 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=29.902 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.77644 -6.88286 5.39288 velocity [A/ps] : 0.00872 -0.01128 0.00440 ang. mom. [amu A/ps] : 36692.73751 7918.42703 207297.42198 kin. ener. [Kcal/mol] : 0.07768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77644 -6.88286 5.39288 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13057.308 E(kin)=1692.264 temperature=97.280 | | Etotal =-14749.573 grad(E)=10.976 E(BOND)=499.994 E(ANGL)=123.016 | | E(DIHE)=917.886 E(IMPR)=0.175 E(VDW )=1213.216 E(ELEC)=-17553.072 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=47.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12782.583 E(kin)=1739.047 temperature=99.969 | | Etotal =-14521.630 grad(E)=14.653 E(BOND)=809.616 E(ANGL)=527.083 | | E(DIHE)=880.529 E(IMPR)=64.556 E(VDW )=793.493 E(ELEC)=-18387.571 | | E(HARM)=762.931 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=25.489 | | 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)=-12744.415 E(kin)=1705.193 temperature=98.023 | | Etotal =-14449.608 grad(E)=13.922 E(BOND)=702.140 E(ANGL)=432.358 | | E(DIHE)=892.066 E(IMPR)=46.365 E(VDW )=790.013 E(ELEC)=-17994.306 | | E(HARM)=653.769 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=22.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.363 E(kin)=127.758 temperature=7.344 | | Etotal =115.311 grad(E)=1.350 E(BOND)=65.015 E(ANGL)=90.806 | | E(DIHE)=9.614 E(IMPR)=11.068 E(VDW )=132.695 E(ELEC)=261.700 | | E(HARM)=296.146 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=10.259 | | 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 568039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13137.521 E(kin)=1786.638 temperature=102.705 | | Etotal =-14924.159 grad(E)=13.934 E(BOND)=633.198 E(ANGL)=537.864 | | E(DIHE)=869.238 E(IMPR)=82.974 E(VDW )=790.888 E(ELEC)=-18624.418 | | E(HARM)=758.850 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=23.677 | | 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)=-12979.712 E(kin)=1799.750 temperature=103.458 | | Etotal =-14779.462 grad(E)=13.547 E(BOND)=689.780 E(ANGL)=506.803 | | E(DIHE)=872.748 E(IMPR)=80.008 E(VDW )=820.159 E(ELEC)=-18574.631 | | E(HARM)=794.135 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=27.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.357 E(kin)=71.805 temperature=4.128 | | Etotal =105.977 grad(E)=0.925 E(BOND)=54.199 E(ANGL)=35.952 | | E(DIHE)=3.105 E(IMPR)=5.877 E(VDW )=21.224 E(ELEC)=92.322 | | E(HARM)=20.849 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=3.039 | | 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)=-12862.063 E(kin)=1752.471 temperature=100.741 | | Etotal =-14614.535 grad(E)=13.735 E(BOND)=695.960 E(ANGL)=469.581 | | E(DIHE)=882.407 E(IMPR)=63.186 E(VDW )=805.086 E(ELEC)=-18284.468 | | E(HARM)=723.952 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=25.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.798 E(kin)=113.905 temperature=6.548 | | Etotal =198.657 grad(E)=1.172 E(BOND)=60.170 E(ANGL)=78.452 | | E(DIHE)=12.014 E(IMPR)=19.012 E(VDW )=96.210 E(ELEC)=350.285 | | E(HARM)=221.346 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=7.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13246.356 E(kin)=1777.947 temperature=102.205 | | Etotal =-15024.303 grad(E)=12.765 E(BOND)=675.197 E(ANGL)=437.482 | | E(DIHE)=871.510 E(IMPR)=58.691 E(VDW )=777.480 E(ELEC)=-18614.869 | | E(HARM)=748.533 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=18.607 | | 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)=-13220.531 E(kin)=1756.921 temperature=100.996 | | Etotal =-14977.452 grad(E)=13.088 E(BOND)=672.247 E(ANGL)=471.717 | | E(DIHE)=869.687 E(IMPR)=73.577 E(VDW )=802.121 E(ELEC)=-18624.662 | | E(HARM)=732.011 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=21.820 | | 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)=31.369 E(kin)=61.055 temperature=3.510 | | Etotal =59.361 grad(E)=0.820 E(BOND)=51.674 E(ANGL)=25.842 | | E(DIHE)=2.922 E(IMPR)=6.025 E(VDW )=17.448 E(ELEC)=21.120 | | E(HARM)=14.332 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12981.552 E(kin)=1753.955 temperature=100.826 | | Etotal =-14735.507 grad(E)=13.519 E(BOND)=688.056 E(ANGL)=470.293 | | E(DIHE)=878.167 E(IMPR)=66.650 E(VDW )=804.098 E(ELEC)=-18397.866 | | E(HARM)=726.638 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=24.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.797 E(kin)=99.481 temperature=5.719 | | Etotal =238.229 grad(E)=1.111 E(BOND)=58.555 E(ANGL)=65.778 | | E(DIHE)=11.620 E(IMPR)=16.646 E(VDW )=79.211 E(ELEC)=328.126 | | E(HARM)=180.958 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=6.866 | | 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 567391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13329.967 E(kin)=1711.459 temperature=98.383 | | Etotal =-15041.426 grad(E)=12.990 E(BOND)=699.778 E(ANGL)=443.186 | | E(DIHE)=888.532 E(IMPR)=52.364 E(VDW )=808.343 E(ELEC)=-18652.801 | | E(HARM)=692.186 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=23.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13280.262 E(kin)=1752.690 temperature=100.753 | | Etotal =-15032.952 grad(E)=12.985 E(BOND)=664.789 E(ANGL)=448.443 | | E(DIHE)=882.638 E(IMPR)=56.292 E(VDW )=796.735 E(ELEC)=-18630.033 | | E(HARM)=721.978 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=22.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.756 E(kin)=44.847 temperature=2.578 | | Etotal =48.866 grad(E)=0.559 E(BOND)=38.257 E(ANGL)=18.005 | | E(DIHE)=5.198 E(IMPR)=3.113 E(VDW )=11.583 E(ELEC)=22.881 | | E(HARM)=22.151 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=1.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13056.230 E(kin)=1753.639 temperature=100.808 | | Etotal =-14809.868 grad(E)=13.386 E(BOND)=682.239 E(ANGL)=464.830 | | E(DIHE)=879.285 E(IMPR)=64.060 E(VDW )=802.257 E(ELEC)=-18455.908 | | E(HARM)=725.473 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=23.647 | | 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 200 steps ----------------------- | E(kin)+E(total)=224.704 E(kin)=89.025 temperature=5.118 | | Etotal =244.439 grad(E)=1.028 E(BOND)=55.126 E(ANGL)=58.443 | | E(DIHE)=10.572 E(IMPR)=15.177 E(VDW )=68.916 E(ELEC)=301.641 | | E(HARM)=157.118 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77766 -6.88499 5.39751 velocity [A/ps] : 0.01890 -0.01822 -0.02727 ang. mom. [amu A/ps] : 31940.20729 99835.07935 114494.53315 kin. ener. [Kcal/mol] : 0.49953 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.77766 -6.88499 5.39751 velocity [A/ps] : 0.01440 0.02445 -0.02293 ang. mom. [amu A/ps] : 97972.49168 76533.56174 67690.84271 kin. ener. [Kcal/mol] : 0.46410 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77766 -6.88499 5.39751 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12204.660 E(kin)=3528.952 temperature=202.861 | | Etotal =-15733.612 grad(E)=12.851 E(BOND)=699.778 E(ANGL)=443.186 | | E(DIHE)=888.532 E(IMPR)=52.364 E(VDW )=808.343 E(ELEC)=-18652.801 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=23.625 | | 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 567387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10017.733 E(kin)=3218.726 temperature=185.028 | | Etotal =-13236.459 grad(E)=22.873 E(BOND)=1433.687 E(ANGL)=966.813 | | E(DIHE)=857.272 E(IMPR)=92.888 E(VDW )=670.339 E(ELEC)=-18469.608 | | E(HARM)=1182.466 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=21.485 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10878.993 E(kin)=3121.268 temperature=179.426 | | Etotal =-14000.261 grad(E)=20.295 E(BOND)=1163.372 E(ANGL)=798.064 | | E(DIHE)=872.751 E(IMPR)=73.812 E(VDW )=733.849 E(ELEC)=-18598.571 | | E(HARM)=924.508 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=26.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=707.195 E(kin)=221.602 temperature=12.739 | | Etotal =598.551 grad(E)=1.975 E(BOND)=134.739 E(ANGL)=117.945 | | E(DIHE)=9.572 E(IMPR)=11.791 E(VDW )=49.162 E(ELEC)=74.276 | | E(HARM)=418.324 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=4.261 | | 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 567831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10119.899 E(kin)=3470.562 temperature=199.505 | | Etotal =-13590.460 grad(E)=22.467 E(BOND)=1171.968 E(ANGL)=981.267 | | E(DIHE)=849.274 E(IMPR)=97.065 E(VDW )=838.976 E(ELEC)=-18658.236 | | E(HARM)=1091.063 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=32.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10026.429 E(kin)=3503.951 temperature=201.424 | | Etotal =-13530.380 grad(E)=21.693 E(BOND)=1253.623 E(ANGL)=915.734 | | E(DIHE)=851.216 E(IMPR)=96.875 E(VDW )=761.061 E(ELEC)=-18570.372 | | E(HARM)=1126.465 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=27.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.955 E(kin)=145.845 temperature=8.384 | | Etotal =149.558 grad(E)=1.198 E(BOND)=99.638 E(ANGL)=73.850 | | E(DIHE)=4.445 E(IMPR)=1.768 E(VDW )=48.822 E(ELEC)=72.347 | | E(HARM)=22.983 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=4.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10452.711 E(kin)=3312.609 temperature=190.425 | | Etotal =-13765.320 grad(E)=20.994 E(BOND)=1208.498 E(ANGL)=856.899 | | E(DIHE)=861.984 E(IMPR)=85.344 E(VDW )=747.455 E(ELEC)=-18584.472 | | E(HARM)=1025.486 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=26.577 | | 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 100 steps ----------------------- | E(kin)+E(total)=657.902 E(kin)=267.957 temperature=15.403 | | Etotal =495.492 grad(E)=1.777 E(BOND)=126.797 E(ANGL)=114.647 | | E(DIHE)=13.101 E(IMPR)=14.284 E(VDW )=50.846 E(ELEC)=74.661 | | E(HARM)=312.983 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=4.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10097.219 E(kin)=3540.184 temperature=203.507 | | Etotal =-13637.402 grad(E)=21.033 E(BOND)=1239.017 E(ANGL)=832.375 | | E(DIHE)=855.117 E(IMPR)=76.670 E(VDW )=719.719 E(ELEC)=-18483.108 | | E(HARM)=1084.690 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=31.694 | | 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)=-10126.012 E(kin)=3476.655 temperature=199.855 | | Etotal =-13602.667 grad(E)=21.498 E(BOND)=1243.712 E(ANGL)=889.107 | | E(DIHE)=847.325 E(IMPR)=84.358 E(VDW )=797.815 E(ELEC)=-18578.823 | | E(HARM)=1075.611 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=31.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.597 E(kin)=122.501 temperature=7.042 | | Etotal =118.559 grad(E)=1.035 E(BOND)=84.626 E(ANGL)=55.943 | | E(DIHE)=4.016 E(IMPR)=5.038 E(VDW )=48.776 E(ELEC)=67.841 | | E(HARM)=13.667 E(CDIH)=1.279 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 150 steps ----------------------------- | E(kin)+E(total)=-10343.811 E(kin)=3367.291 temperature=193.568 | | Etotal =-13711.103 grad(E)=21.162 E(BOND)=1220.236 E(ANGL)=867.635 | | E(DIHE)=857.097 E(IMPR)=85.015 E(VDW )=764.242 E(ELEC)=-18582.589 | | E(HARM)=1042.195 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=28.347 | | 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 150 steps ----------------------- | E(kin)+E(total)=558.955 E(kin)=242.589 temperature=13.945 | | Etotal =417.420 grad(E)=1.587 E(BOND)=115.676 E(ANGL)=100.181 | | E(DIHE)=12.944 E(IMPR)=12.029 E(VDW )=55.499 E(ELEC)=72.508 | | E(HARM)=256.761 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=5.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10106.755 E(kin)=3420.044 temperature=196.601 | | Etotal =-13526.799 grad(E)=21.568 E(BOND)=1302.863 E(ANGL)=828.466 | | E(DIHE)=878.468 E(IMPR)=68.850 E(VDW )=847.290 E(ELEC)=-18482.767 | | E(HARM)=992.459 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=30.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10116.352 E(kin)=3479.218 temperature=200.003 | | Etotal =-13595.570 grad(E)=21.535 E(BOND)=1238.727 E(ANGL)=871.912 | | E(DIHE)=865.280 E(IMPR)=75.512 E(VDW )=714.608 E(ELEC)=-18450.603 | | E(HARM)=1056.828 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=25.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.160 E(kin)=84.333 temperature=4.848 | | Etotal =81.316 grad(E)=0.586 E(BOND)=66.416 E(ANGL)=40.081 | | E(DIHE)=6.958 E(IMPR)=3.137 E(VDW )=45.945 E(ELEC)=28.257 | | E(HARM)=29.719 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=5.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10286.946 E(kin)=3395.273 temperature=195.177 | | Etotal =-13682.220 grad(E)=21.255 E(BOND)=1224.858 E(ANGL)=868.704 | | E(DIHE)=859.143 E(IMPR)=82.639 E(VDW )=751.833 E(ELEC)=-18549.592 | | E(HARM)=1045.853 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=27.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=494.090 E(kin)=219.691 temperature=12.629 | | Etotal =367.199 grad(E)=1.414 E(BOND)=105.843 E(ANGL)=89.063 | | E(DIHE)=12.261 E(IMPR)=11.310 E(VDW )=57.444 E(ELEC)=86.076 | | E(HARM)=222.947 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=5.747 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78088 -6.88177 5.39710 velocity [A/ps] : -0.00954 -0.01977 -0.00752 ang. mom. [amu A/ps] : -79147.21382 18912.95189 56191.49669 kin. ener. [Kcal/mol] : 0.18779 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78088 -6.88177 5.39710 velocity [A/ps] : -0.01244 0.02996 0.00766 ang. mom. [amu A/ps] : -98032.16027 63822.27106 214690.23652 kin. ener. [Kcal/mol] : 0.38735 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78088 -6.88177 5.39710 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9297.737 E(kin)=5221.522 temperature=300.159 | | Etotal =-14519.259 grad(E)=21.165 E(BOND)=1302.863 E(ANGL)=828.466 | | E(DIHE)=878.468 E(IMPR)=68.850 E(VDW )=847.290 E(ELEC)=-18482.767 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=30.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6597.707 E(kin)=5038.977 temperature=289.665 | | Etotal =-11636.684 grad(E)=28.883 E(BOND)=1994.442 E(ANGL)=1345.236 | | E(DIHE)=850.132 E(IMPR)=99.837 E(VDW )=665.747 E(ELEC)=-18260.842 | | E(HARM)=1618.280 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=45.597 | | 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)=-7703.219 E(kin)=4777.599 temperature=274.640 | | Etotal =-12480.818 grad(E)=26.724 E(BOND)=1734.905 E(ANGL)=1202.197 | | E(DIHE)=864.292 E(IMPR)=89.227 E(VDW )=770.770 E(ELEC)=-18422.897 | | E(HARM)=1241.750 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=30.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=887.762 E(kin)=237.141 temperature=13.632 | | Etotal =765.077 grad(E)=1.689 E(BOND)=146.391 E(ANGL)=129.172 | | E(DIHE)=6.232 E(IMPR)=7.170 E(VDW )=99.150 E(ELEC)=105.427 | | E(HARM)=549.284 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=6.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6681.607 E(kin)=5179.550 temperature=297.746 | | Etotal =-11861.157 grad(E)=29.169 E(BOND)=1852.734 E(ANGL)=1412.212 | | E(DIHE)=853.002 E(IMPR)=111.920 E(VDW )=826.563 E(ELEC)=-18456.493 | | E(HARM)=1483.750 E(CDIH)=13.516 E(NCS )=0.000 E(NOE )=41.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6650.128 E(kin)=5237.354 temperature=301.069 | | Etotal =-11887.482 grad(E)=28.189 E(BOND)=1881.685 E(ANGL)=1332.033 | | E(DIHE)=849.578 E(IMPR)=110.282 E(VDW )=776.341 E(ELEC)=-18378.812 | | E(HARM)=1496.878 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=35.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.855 E(kin)=117.101 temperature=6.732 | | Etotal =117.450 grad(E)=1.010 E(BOND)=65.660 E(ANGL)=72.348 | | E(DIHE)=3.160 E(IMPR)=4.587 E(VDW )=39.611 E(ELEC)=50.928 | | E(HARM)=31.515 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=6.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7176.674 E(kin)=5007.476 temperature=287.854 | | Etotal =-12184.150 grad(E)=27.457 E(BOND)=1808.295 E(ANGL)=1267.115 | | E(DIHE)=856.935 E(IMPR)=99.755 E(VDW )=773.556 E(ELEC)=-18400.855 | | E(HARM)=1369.314 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=33.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=819.728 E(kin)=296.341 temperature=17.035 | | Etotal =622.560 grad(E)=1.573 E(BOND)=135.118 E(ANGL)=123.184 | | E(DIHE)=8.862 E(IMPR)=12.126 E(VDW )=75.549 E(ELEC)=85.674 | | E(HARM)=409.421 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=7.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6676.857 E(kin)=5255.235 temperature=302.097 | | Etotal =-11932.092 grad(E)=27.541 E(BOND)=1861.560 E(ANGL)=1292.577 | | E(DIHE)=859.144 E(IMPR)=103.489 E(VDW )=781.365 E(ELEC)=-18319.013 | | E(HARM)=1448.768 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=33.738 | | 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)=-6709.299 E(kin)=5217.644 temperature=299.936 | | Etotal =-11926.943 grad(E)=28.012 E(BOND)=1867.813 E(ANGL)=1316.829 | | E(DIHE)=852.049 E(IMPR)=112.586 E(VDW )=826.734 E(ELEC)=-18416.310 | | E(HARM)=1465.097 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=38.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.135 E(kin)=98.954 temperature=5.688 | | Etotal =99.363 grad(E)=0.853 E(BOND)=63.798 E(ANGL)=60.798 | | E(DIHE)=2.272 E(IMPR)=4.164 E(VDW )=19.306 E(ELEC)=45.643 | | E(HARM)=12.214 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=5.291 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7020.882 E(kin)=5077.532 temperature=291.881 | | Etotal =-12098.414 grad(E)=27.642 E(BOND)=1828.134 E(ANGL)=1283.686 | | E(DIHE)=855.306 E(IMPR)=104.032 E(VDW )=791.282 E(ELEC)=-18406.006 | | E(HARM)=1401.242 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=35.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=704.705 E(kin)=267.628 temperature=15.385 | | Etotal =525.718 grad(E)=1.400 E(BOND)=119.646 E(ANGL)=109.075 | | E(DIHE)=7.706 E(IMPR)=11.849 E(VDW )=67.511 E(ELEC)=75.106 | | E(HARM)=337.400 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=7.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6812.390 E(kin)=5336.784 temperature=306.785 | | Etotal =-12149.174 grad(E)=27.055 E(BOND)=1789.494 E(ANGL)=1237.315 | | E(DIHE)=881.584 E(IMPR)=86.940 E(VDW )=788.823 E(ELEC)=-18310.387 | | E(HARM)=1327.453 E(CDIH)=9.934 E(NCS )=0.000 E(NOE )=39.671 | | 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)=-6739.998 E(kin)=5243.996 temperature=301.451 | | Etotal =-11983.993 grad(E)=27.970 E(BOND)=1865.768 E(ANGL)=1307.238 | | E(DIHE)=874.359 E(IMPR)=96.259 E(VDW )=757.594 E(ELEC)=-18375.447 | | E(HARM)=1445.246 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=35.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.044 E(kin)=71.814 temperature=4.128 | | Etotal =79.998 grad(E)=0.602 E(BOND)=43.059 E(ANGL)=46.819 | | E(DIHE)=6.498 E(IMPR)=6.076 E(VDW )=14.235 E(ELEC)=30.373 | | E(HARM)=52.939 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=3.541 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6950.661 E(kin)=5119.148 temperature=294.274 | | Etotal =-12069.809 grad(E)=27.724 E(BOND)=1837.543 E(ANGL)=1289.574 | | E(DIHE)=860.069 E(IMPR)=102.088 E(VDW )=782.860 E(ELEC)=-18398.367 | | E(HARM)=1412.243 E(CDIH)=8.808 E(NCS )=0.000 E(NOE )=35.372 | | 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)=622.541 E(kin)=245.364 temperature=14.105 | | Etotal =459.717 grad(E)=1.257 E(BOND)=107.077 E(ANGL)=97.852 | | E(DIHE)=11.098 E(IMPR)=11.218 E(VDW )=60.678 E(ELEC)=68.091 | | E(HARM)=294.012 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78168 -6.88507 5.39806 velocity [A/ps] : -0.00779 -0.03537 -0.02482 ang. mom. [amu A/ps] : 246859.76025 214527.48260 91107.21658 kin. ener. [Kcal/mol] : 0.67218 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78168 -6.88507 5.39806 velocity [A/ps] : 0.02275 -0.02124 -0.00244 ang. mom. [amu A/ps] : -56741.60928 93866.65070-299536.42732 kin. ener. [Kcal/mol] : 0.33980 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78168 -6.88507 5.39806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6629.378 E(kin)=6847.249 temperature=393.613 | | Etotal =-13476.627 grad(E)=26.611 E(BOND)=1789.494 E(ANGL)=1237.315 | | E(DIHE)=881.584 E(IMPR)=86.940 E(VDW )=788.823 E(ELEC)=-18310.387 | | E(HARM)=0.000 E(CDIH)=9.934 E(NCS )=0.000 E(NOE )=39.671 | | 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 567788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3123.268 E(kin)=6786.760 temperature=390.136 | | Etotal =-9910.028 grad(E)=33.972 E(BOND)=2581.190 E(ANGL)=1783.967 | | E(DIHE)=862.146 E(IMPR)=125.986 E(VDW )=613.814 E(ELEC)=-17923.665 | | E(HARM)=1994.325 E(CDIH)=12.288 E(NCS )=0.000 E(NOE )=39.920 | | 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)=-4587.356 E(kin)=6385.600 temperature=367.076 | | Etotal =-10972.956 grad(E)=31.835 E(BOND)=2314.134 E(ANGL)=1619.329 | | E(DIHE)=872.469 E(IMPR)=108.276 E(VDW )=771.843 E(ELEC)=-18240.730 | | E(HARM)=1536.193 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=36.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1152.271 E(kin)=271.863 temperature=15.628 | | Etotal =1003.031 grad(E)=1.745 E(BOND)=178.512 E(ANGL)=140.317 | | E(DIHE)=4.271 E(IMPR)=10.324 E(VDW )=89.470 E(ELEC)=160.878 | | E(HARM)=697.803 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3305.470 E(kin)=6876.948 temperature=395.321 | | Etotal =-10182.418 grad(E)=34.379 E(BOND)=2542.638 E(ANGL)=1878.179 | | E(DIHE)=848.720 E(IMPR)=122.320 E(VDW )=825.220 E(ELEC)=-18270.749 | | E(HARM)=1820.716 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=42.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3213.469 E(kin)=6992.466 temperature=401.961 | | Etotal =-10205.935 grad(E)=33.540 E(BOND)=2520.270 E(ANGL)=1749.323 | | E(DIHE)=851.941 E(IMPR)=125.481 E(VDW )=710.694 E(ELEC)=-18025.882 | | E(HARM)=1808.934 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=40.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.231 E(kin)=105.453 temperature=6.062 | | Etotal =120.345 grad(E)=0.723 E(BOND)=68.827 E(ANGL)=83.577 | | E(DIHE)=3.921 E(IMPR)=3.682 E(VDW )=67.064 E(ELEC)=126.814 | | E(HARM)=46.597 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=2.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3900.413 E(kin)=6689.033 temperature=384.518 | | Etotal =-10589.445 grad(E)=32.688 E(BOND)=2417.202 E(ANGL)=1684.326 | | E(DIHE)=862.205 E(IMPR)=116.878 E(VDW )=741.268 E(ELEC)=-18133.306 | | E(HARM)=1672.564 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=38.284 | | 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 100 steps ----------------------- | E(kin)+E(total)=1066.908 E(kin)=366.861 temperature=21.089 | | Etotal =810.776 grad(E)=1.585 E(BOND)=170.073 E(ANGL)=132.520 | | E(DIHE)=11.053 E(IMPR)=11.579 E(VDW )=84.770 E(ELEC)=180.337 | | E(HARM)=512.979 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=3.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3269.942 E(kin)=6983.018 temperature=401.418 | | Etotal =-10252.960 grad(E)=33.317 E(BOND)=2452.254 E(ANGL)=1776.314 | | E(DIHE)=854.720 E(IMPR)=122.235 E(VDW )=734.244 E(ELEC)=-18019.096 | | E(HARM)=1776.766 E(CDIH)=12.450 E(NCS )=0.000 E(NOE )=37.153 | | 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)=-3340.500 E(kin)=6953.082 temperature=399.697 | | Etotal =-10293.583 grad(E)=33.386 E(BOND)=2496.289 E(ANGL)=1744.433 | | E(DIHE)=852.448 E(IMPR)=115.762 E(VDW )=780.916 E(ELEC)=-18110.025 | | E(HARM)=1776.574 E(CDIH)=12.033 E(NCS )=0.000 E(NOE )=37.987 | | 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)=44.876 E(kin)=109.558 temperature=6.298 | | Etotal =118.659 grad(E)=0.782 E(BOND)=57.279 E(ANGL)=76.189 | | E(DIHE)=4.936 E(IMPR)=6.416 E(VDW )=31.543 E(ELEC)=87.619 | | E(HARM)=33.834 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3713.775 E(kin)=6777.049 temperature=389.578 | | Etotal =-10490.824 grad(E)=32.920 E(BOND)=2443.565 E(ANGL)=1704.361 | | E(DIHE)=858.952 E(IMPR)=116.506 E(VDW )=754.484 E(ELEC)=-18125.546 | | E(HARM)=1707.234 E(CDIH)=11.433 E(NCS )=0.000 E(NOE )=38.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=910.604 E(kin)=330.483 temperature=18.998 | | Etotal =679.988 grad(E)=1.409 E(BOND)=147.536 E(ANGL)=120.190 | | E(DIHE)=10.522 E(IMPR)=10.167 E(VDW )=73.971 E(ELEC)=156.079 | | E(HARM)=422.157 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=4.094 | | 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 568098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3330.779 E(kin)=7036.930 temperature=404.517 | | Etotal =-10367.709 grad(E)=32.862 E(BOND)=2533.258 E(ANGL)=1629.992 | | E(DIHE)=880.521 E(IMPR)=107.967 E(VDW )=821.957 E(ELEC)=-18108.190 | | E(HARM)=1697.683 E(CDIH)=15.129 E(NCS )=0.000 E(NOE )=53.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3304.276 E(kin)=6970.582 temperature=400.703 | | Etotal =-10274.857 grad(E)=33.390 E(BOND)=2495.733 E(ANGL)=1748.200 | | E(DIHE)=866.658 E(IMPR)=116.163 E(VDW )=720.932 E(ELEC)=-18062.062 | | E(HARM)=1787.296 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=40.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.332 E(kin)=77.634 temperature=4.463 | | Etotal =80.367 grad(E)=0.605 E(BOND)=56.383 E(ANGL)=61.433 | | E(DIHE)=7.113 E(IMPR)=5.004 E(VDW )=39.100 E(ELEC)=33.133 | | E(HARM)=28.877 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=8.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3611.400 E(kin)=6825.432 temperature=392.359 | | Etotal =-10436.833 grad(E)=33.038 E(BOND)=2456.607 E(ANGL)=1715.321 | | E(DIHE)=860.879 E(IMPR)=116.421 E(VDW )=746.096 E(ELEC)=-18109.675 | | E(HARM)=1727.249 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=38.840 | | 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 200 steps ----------------------- | E(kin)+E(total)=808.395 E(kin)=300.739 temperature=17.288 | | Etotal =597.619 grad(E)=1.274 E(BOND)=132.779 E(ANGL)=110.173 | | E(DIHE)=10.335 E(IMPR)=9.155 E(VDW )=68.535 E(ELEC)=138.926 | | E(HARM)=367.523 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=5.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78401 -6.88394 5.39989 velocity [A/ps] : -0.00134 0.03622 0.00301 ang. mom. [amu A/ps] : -21439.43125 102162.36343 242690.29569 kin. ener. [Kcal/mol] : 0.46138 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78401 -6.88394 5.39989 velocity [A/ps] : -0.03328 -0.01971 0.01396 ang. mom. [amu A/ps] :-267531.60260 -67789.75999 -18836.61676 kin. ener. [Kcal/mol] : 0.58966 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78401 -6.88394 5.39989 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3306.775 E(kin)=8758.617 temperature=503.488 | | Etotal =-12065.393 grad(E)=32.371 E(BOND)=2533.258 E(ANGL)=1629.992 | | E(DIHE)=880.521 E(IMPR)=107.967 E(VDW )=821.957 E(ELEC)=-18108.190 | | E(HARM)=0.000 E(CDIH)=15.129 E(NCS )=0.000 E(NOE )=53.973 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=461.573 E(kin)=8558.554 temperature=491.988 | | Etotal =-8096.981 grad(E)=39.129 E(BOND)=3278.883 E(ANGL)=2276.227 | | E(DIHE)=870.038 E(IMPR)=135.258 E(VDW )=635.144 E(ELEC)=-17695.466 | | E(HARM)=2347.509 E(CDIH)=11.298 E(NCS )=0.000 E(NOE )=44.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1254.881 E(kin)=8080.578 temperature=464.511 | | Etotal =-9335.459 grad(E)=36.786 E(BOND)=2967.041 E(ANGL)=2047.937 | | E(DIHE)=870.989 E(IMPR)=125.772 E(VDW )=739.765 E(ELEC)=-17926.013 | | E(HARM)=1775.663 E(CDIH)=15.525 E(NCS )=0.000 E(NOE )=47.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1267.868 E(kin)=282.224 temperature=16.224 | | Etotal =1176.001 grad(E)=1.644 E(BOND)=202.553 E(ANGL)=177.805 | | E(DIHE)=9.330 E(IMPR)=12.488 E(VDW )=84.259 E(ELEC)=150.095 | | E(HARM)=815.428 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=7.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=167.616 E(kin)=8545.055 temperature=491.212 | | Etotal =-8377.439 grad(E)=39.424 E(BOND)=3327.867 E(ANGL)=2356.284 | | E(DIHE)=846.431 E(IMPR)=131.246 E(VDW )=714.330 E(ELEC)=-17888.278 | | E(HARM)=2077.462 E(CDIH)=11.877 E(NCS )=0.000 E(NOE )=45.342 | | 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)=321.238 E(kin)=8747.836 temperature=502.869 | | Etotal =-8426.598 grad(E)=38.550 E(BOND)=3233.136 E(ANGL)=2237.417 | | E(DIHE)=854.244 E(IMPR)=133.851 E(VDW )=716.058 E(ELEC)=-17775.239 | | E(HARM)=2111.452 E(CDIH)=16.508 E(NCS )=0.000 E(NOE )=45.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.571 E(kin)=128.556 temperature=7.390 | | Etotal =168.551 grad(E)=0.870 E(BOND)=78.750 E(ANGL)=100.984 | | E(DIHE)=8.151 E(IMPR)=4.553 E(VDW )=46.246 E(ELEC)=52.047 | | E(HARM)=71.274 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=5.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-466.821 E(kin)=8414.207 temperature=483.690 | | Etotal =-8881.028 grad(E)=37.668 E(BOND)=3100.089 E(ANGL)=2142.677 | | E(DIHE)=862.617 E(IMPR)=129.811 E(VDW )=727.911 E(ELEC)=-17850.626 | | E(HARM)=1943.557 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=46.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1196.389 E(kin)=399.246 temperature=22.951 | | Etotal =955.092 grad(E)=1.584 E(BOND)=203.264 E(ANGL)=172.864 | | E(DIHE)=12.118 E(IMPR)=10.230 E(VDW )=68.990 E(ELEC)=135.284 | | E(HARM)=602.652 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=6.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=250.294 E(kin)=8728.232 temperature=501.742 | | Etotal =-8477.938 grad(E)=38.441 E(BOND)=3247.528 E(ANGL)=2163.622 | | E(DIHE)=858.346 E(IMPR)=128.512 E(VDW )=757.780 E(ELEC)=-17764.113 | | E(HARM)=2076.320 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=43.244 | | 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)=166.716 E(kin)=8685.734 temperature=499.299 | | Etotal =-8519.018 grad(E)=38.423 E(BOND)=3207.398 E(ANGL)=2203.200 | | E(DIHE)=848.877 E(IMPR)=136.365 E(VDW )=754.173 E(ELEC)=-17806.792 | | E(HARM)=2069.999 E(CDIH)=16.303 E(NCS )=0.000 E(NOE )=51.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.167 E(kin)=98.066 temperature=5.637 | | Etotal =110.095 grad(E)=0.688 E(BOND)=52.909 E(ANGL)=90.019 | | E(DIHE)=4.065 E(IMPR)=4.211 E(VDW )=28.626 E(ELEC)=48.797 | | E(HARM)=22.511 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=6.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-255.642 E(kin)=8504.716 temperature=488.893 | | Etotal =-8760.358 grad(E)=37.920 E(BOND)=3135.858 E(ANGL)=2162.851 | | E(DIHE)=858.037 E(IMPR)=131.996 E(VDW )=736.665 E(ELEC)=-17836.015 | | E(HARM)=1985.705 E(CDIH)=16.112 E(NCS )=0.000 E(NOE )=48.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1021.719 E(kin)=354.759 temperature=20.393 | | Etotal =800.810 grad(E)=1.399 E(BOND)=176.171 E(ANGL)=153.090 | | E(DIHE)=12.056 E(IMPR)=9.232 E(VDW )=59.996 E(ELEC)=115.853 | | E(HARM)=495.831 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=6.904 | | 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 568780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=117.274 E(kin)=8819.314 temperature=506.977 | | Etotal =-8702.040 grad(E)=37.442 E(BOND)=3125.557 E(ANGL)=2067.527 | | E(DIHE)=891.463 E(IMPR)=117.825 E(VDW )=722.341 E(ELEC)=-17700.458 | | E(HARM)=2019.838 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=44.332 | | 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)=170.321 E(kin)=8721.813 temperature=501.373 | | Etotal =-8551.492 grad(E)=38.429 E(BOND)=3204.664 E(ANGL)=2173.343 | | E(DIHE)=869.762 E(IMPR)=125.464 E(VDW )=752.315 E(ELEC)=-17805.704 | | E(HARM)=2071.365 E(CDIH)=15.056 E(NCS )=0.000 E(NOE )=42.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.557 E(kin)=86.386 temperature=4.966 | | Etotal =98.460 grad(E)=0.621 E(BOND)=56.595 E(ANGL)=81.254 | | E(DIHE)=7.814 E(IMPR)=5.322 E(VDW )=30.978 E(ELEC)=50.139 | | E(HARM)=21.011 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-149.151 E(kin)=8558.990 temperature=492.013 | | Etotal =-8708.142 grad(E)=38.047 E(BOND)=3153.060 E(ANGL)=2165.474 | | E(DIHE)=860.968 E(IMPR)=130.363 E(VDW )=740.578 E(ELEC)=-17828.437 | | E(HARM)=2007.120 E(CDIH)=15.848 E(NCS )=0.000 E(NOE )=46.885 | | 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 200 steps ----------------------- | E(kin)+E(total)=904.266 E(kin)=324.181 temperature=18.636 | | Etotal =701.125 grad(E)=1.270 E(BOND)=158.005 E(ANGL)=138.739 | | E(DIHE)=12.250 E(IMPR)=8.888 E(VDW )=54.639 E(ELEC)=104.246 | | E(HARM)=431.129 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=6.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.01130 -0.01239 0.03799 ang. mom. [amu A/ps] : -32649.23376-151501.67518 55043.09857 kin. ener. [Kcal/mol] : 0.60145 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5836 SELRPN: 0 atoms have been selected out of 5836 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.00276 0.00232 -0.02887 ang. mom. [amu A/ps] : 13988.63366 -22414.73687-269161.31962 kin. ener. [Kcal/mol] : 0.29526 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/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 14924 exclusions, 5050 interactions(1-4) and 9874 GB exclusions NBONDS: found 569098 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)=-186.236 E(kin)=8752.716 temperature=503.149 | | Etotal =-8938.953 grad(E)=37.043 E(BOND)=3125.557 E(ANGL)=2067.527 | | E(DIHE)=2674.388 E(IMPR)=117.825 E(VDW )=722.341 E(ELEC)=-17700.458 | | E(HARM)=0.000 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=44.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-356.600 E(kin)=8834.351 temperature=507.842 | | Etotal =-9190.951 grad(E)=36.910 E(BOND)=2966.384 E(ANGL)=2327.270 | | E(DIHE)=2157.483 E(IMPR)=177.689 E(VDW )=701.365 E(ELEC)=-17599.563 | | E(HARM)=0.000 E(CDIH)=22.387 E(NCS )=0.000 E(NOE )=56.033 | | 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)=-208.093 E(kin)=8721.747 temperature=501.369 | | Etotal =-8929.839 grad(E)=36.982 E(BOND)=3015.367 E(ANGL)=2271.699 | | E(DIHE)=2380.146 E(IMPR)=155.001 E(VDW )=800.199 E(ELEC)=-17617.573 | | E(HARM)=0.000 E(CDIH)=19.541 E(NCS )=0.000 E(NOE )=45.780 | | 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)=75.635 E(kin)=123.276 temperature=7.086 | | Etotal =147.050 grad(E)=0.383 E(BOND)=87.494 E(ANGL)=88.208 | | E(DIHE)=136.318 E(IMPR)=14.922 E(VDW )=86.157 E(ELEC)=98.136 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=5.643 | | 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 569023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1018.799 E(kin)=8659.398 temperature=497.785 | | Etotal =-9678.198 grad(E)=36.576 E(BOND)=2914.415 E(ANGL)=2396.276 | | E(DIHE)=2084.677 E(IMPR)=204.889 E(VDW )=518.221 E(ELEC)=-17919.924 | | E(HARM)=0.000 E(CDIH)=30.014 E(NCS )=0.000 E(NOE )=93.234 | | 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)=-768.385 E(kin)=8775.945 temperature=504.484 | | Etotal =-9544.330 grad(E)=36.333 E(BOND)=2911.757 E(ANGL)=2363.513 | | E(DIHE)=2092.301 E(IMPR)=193.529 E(VDW )=542.809 E(ELEC)=-17750.850 | | E(HARM)=0.000 E(CDIH)=23.048 E(NCS )=0.000 E(NOE )=79.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.542 E(kin)=90.981 temperature=5.230 | | Etotal =179.076 grad(E)=0.502 E(BOND)=84.526 E(ANGL)=50.835 | | E(DIHE)=22.096 E(IMPR)=9.373 E(VDW )=60.058 E(ELEC)=83.796 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=13.395 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-488.239 E(kin)=8748.846 temperature=502.927 | | Etotal =-9237.085 grad(E)=36.657 E(BOND)=2963.562 E(ANGL)=2317.606 | | E(DIHE)=2236.224 E(IMPR)=174.265 E(VDW )=671.504 E(ELEC)=-17684.212 | | E(HARM)=0.000 E(CDIH)=21.294 E(NCS )=0.000 E(NOE )=62.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=315.429 E(kin)=111.676 temperature=6.420 | | Etotal =348.203 grad(E)=0.552 E(BOND)=100.418 E(ANGL)=85.381 | | E(DIHE)=173.922 E(IMPR)=22.943 E(VDW )=148.585 E(ELEC)=112.991 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=19.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1241.694 E(kin)=8814.418 temperature=506.696 | | Etotal =-10056.112 grad(E)=35.817 E(BOND)=2780.602 E(ANGL)=2409.669 | | E(DIHE)=2014.168 E(IMPR)=201.568 E(VDW )=498.368 E(ELEC)=-18059.608 | | E(HARM)=0.000 E(CDIH)=29.532 E(NCS )=0.000 E(NOE )=69.589 | | 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)=-1120.208 E(kin)=8728.238 temperature=501.742 | | Etotal =-9848.446 grad(E)=35.936 E(BOND)=2855.090 E(ANGL)=2429.235 | | E(DIHE)=2043.864 E(IMPR)=194.094 E(VDW )=465.520 E(ELEC)=-17935.967 | | E(HARM)=0.000 E(CDIH)=26.722 E(NCS )=0.000 E(NOE )=72.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.971 E(kin)=71.799 temperature=4.127 | | Etotal =92.476 grad(E)=0.333 E(BOND)=64.531 E(ANGL)=48.234 | | E(DIHE)=27.472 E(IMPR)=5.966 E(VDW )=24.500 E(ELEC)=57.699 | | E(HARM)=0.000 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=9.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-698.895 E(kin)=8741.977 temperature=502.532 | | Etotal =-9440.872 grad(E)=36.417 E(BOND)=2927.405 E(ANGL)=2354.815 | | E(DIHE)=2172.104 E(IMPR)=180.875 E(VDW )=602.843 E(ELEC)=-17768.130 | | E(HARM)=0.000 E(CDIH)=23.104 E(NCS )=0.000 E(NOE )=66.113 | | 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 150 steps ----------------------- | E(kin)+E(total)=394.946 E(kin)=100.634 temperature=5.785 | | Etotal =408.337 grad(E)=0.596 E(BOND)=103.563 E(ANGL)=91.676 | | E(DIHE)=169.234 E(IMPR)=21.217 E(VDW )=156.036 E(ELEC)=153.966 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=17.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1531.667 E(kin)=8792.016 temperature=505.408 | | Etotal =-10323.683 grad(E)=35.200 E(BOND)=2762.316 E(ANGL)=2346.239 | | E(DIHE)=1990.032 E(IMPR)=189.274 E(VDW )=718.942 E(ELEC)=-18436.964 | | E(HARM)=0.000 E(CDIH)=27.313 E(NCS )=0.000 E(NOE )=79.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1388.011 E(kin)=8732.689 temperature=501.998 | | Etotal =-10120.700 grad(E)=35.726 E(BOND)=2825.972 E(ANGL)=2393.804 | | E(DIHE)=2004.545 E(IMPR)=197.235 E(VDW )=575.963 E(ELEC)=-18215.006 | | E(HARM)=0.000 E(CDIH)=22.363 E(NCS )=0.000 E(NOE )=74.424 | | 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)=76.443 E(kin)=67.556 temperature=3.883 | | Etotal =104.287 grad(E)=0.337 E(BOND)=76.672 E(ANGL)=34.043 | | E(DIHE)=11.628 E(IMPR)=7.051 E(VDW )=77.300 E(ELEC)=120.289 | | E(HARM)=0.000 E(CDIH)=4.983 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-871.174 E(kin)=8739.655 temperature=502.398 | | Etotal =-9610.829 grad(E)=36.244 E(BOND)=2902.046 E(ANGL)=2364.563 | | E(DIHE)=2130.214 E(IMPR)=184.965 E(VDW )=596.123 E(ELEC)=-17879.849 | | E(HARM)=0.000 E(CDIH)=22.919 E(NCS )=0.000 E(NOE )=68.191 | | 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 200 steps ----------------------- | E(kin)+E(total)=455.508 E(kin)=93.555 temperature=5.378 | | Etotal =463.065 grad(E)=0.620 E(BOND)=106.970 E(ANGL)=82.935 | | E(DIHE)=163.641 E(IMPR)=20.006 E(VDW )=141.031 E(ELEC)=242.569 | | E(HARM)=0.000 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=16.034 | | 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 583329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1761.868 E(kin)=8725.368 temperature=501.577 | | Etotal =-10487.236 grad(E)=35.258 E(BOND)=2873.864 E(ANGL)=2361.542 | | E(DIHE)=1945.021 E(IMPR)=241.029 E(VDW )=692.912 E(ELEC)=-18698.086 | | E(HARM)=0.000 E(CDIH)=19.182 E(NCS )=0.000 E(NOE )=77.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1595.311 E(kin)=8725.378 temperature=501.578 | | Etotal =-10320.689 grad(E)=35.483 E(BOND)=2801.596 E(ANGL)=2421.938 | | E(DIHE)=1964.059 E(IMPR)=206.934 E(VDW )=678.464 E(ELEC)=-18498.666 | | E(HARM)=0.000 E(CDIH)=20.588 E(NCS )=0.000 E(NOE )=84.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.282 E(kin)=68.009 temperature=3.909 | | Etotal =105.103 grad(E)=0.332 E(BOND)=64.559 E(ANGL)=51.561 | | E(DIHE)=13.652 E(IMPR)=13.523 E(VDW )=16.487 E(ELEC)=61.752 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=6.958 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1016.001 E(kin)=8736.799 temperature=502.234 | | Etotal =-9752.801 grad(E)=36.092 E(BOND)=2881.956 E(ANGL)=2376.038 | | E(DIHE)=2096.983 E(IMPR)=189.358 E(VDW )=612.591 E(ELEC)=-18003.612 | | E(HARM)=0.000 E(CDIH)=22.452 E(NCS )=0.000 E(NOE )=71.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=500.641 E(kin)=89.217 temperature=5.129 | | Etotal =504.358 grad(E)=0.650 E(BOND)=107.713 E(ANGL)=81.000 | | E(DIHE)=160.864 E(IMPR)=20.832 E(VDW )=130.579 E(ELEC)=330.309 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=16.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1968.668 E(kin)=8752.432 temperature=503.133 | | Etotal =-10721.100 grad(E)=34.864 E(BOND)=2825.733 E(ANGL)=2348.344 | | E(DIHE)=1922.436 E(IMPR)=220.615 E(VDW )=647.356 E(ELEC)=-18775.961 | | E(HARM)=0.000 E(CDIH)=24.836 E(NCS )=0.000 E(NOE )=65.542 | | 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)=-1852.488 E(kin)=8723.146 temperature=501.449 | | Etotal =-10575.634 grad(E)=35.250 E(BOND)=2774.938 E(ANGL)=2368.580 | | E(DIHE)=1939.122 E(IMPR)=225.610 E(VDW )=710.255 E(ELEC)=-18695.800 | | E(HARM)=0.000 E(CDIH)=26.623 E(NCS )=0.000 E(NOE )=75.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.804 E(kin)=47.026 temperature=2.703 | | Etotal =83.498 grad(E)=0.228 E(BOND)=58.023 E(ANGL)=30.253 | | E(DIHE)=7.238 E(IMPR)=5.392 E(VDW )=24.472 E(ELEC)=58.663 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=12.044 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1155.416 E(kin)=8734.524 temperature=502.103 | | Etotal =-9889.940 grad(E)=35.951 E(BOND)=2864.120 E(ANGL)=2374.795 | | E(DIHE)=2070.673 E(IMPR)=195.400 E(VDW )=628.868 E(ELEC)=-18118.977 | | E(HARM)=0.000 E(CDIH)=23.147 E(NCS )=0.000 E(NOE )=72.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=553.850 E(kin)=83.830 temperature=4.819 | | Etotal =554.237 grad(E)=0.678 E(BOND)=108.721 E(ANGL)=75.018 | | E(DIHE)=158.222 E(IMPR)=23.431 E(VDW )=125.035 E(ELEC)=397.541 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=15.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2036.662 E(kin)=8686.006 temperature=499.314 | | Etotal =-10722.667 grad(E)=35.176 E(BOND)=2790.309 E(ANGL)=2377.528 | | E(DIHE)=1914.865 E(IMPR)=208.602 E(VDW )=644.806 E(ELEC)=-18779.052 | | E(HARM)=0.000 E(CDIH)=31.249 E(NCS )=0.000 E(NOE )=89.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2060.225 E(kin)=8705.254 temperature=500.421 | | Etotal =-10765.479 grad(E)=35.037 E(BOND)=2741.648 E(ANGL)=2349.336 | | E(DIHE)=1915.522 E(IMPR)=219.337 E(VDW )=617.831 E(ELEC)=-18712.668 | | E(HARM)=0.000 E(CDIH)=24.233 E(NCS )=0.000 E(NOE )=79.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.568 E(kin)=64.566 temperature=3.712 | | Etotal =63.818 grad(E)=0.222 E(BOND)=51.803 E(ANGL)=48.102 | | E(DIHE)=7.891 E(IMPR)=6.679 E(VDW )=15.089 E(ELEC)=38.899 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1284.674 E(kin)=8730.342 temperature=501.863 | | Etotal =-10015.017 grad(E)=35.821 E(BOND)=2846.624 E(ANGL)=2371.158 | | E(DIHE)=2048.508 E(IMPR)=198.820 E(VDW )=627.292 E(ELEC)=-18203.790 | | E(HARM)=0.000 E(CDIH)=23.303 E(NCS )=0.000 E(NOE )=73.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=602.835 E(kin)=82.000 temperature=4.714 | | Etotal =598.116 grad(E)=0.709 E(BOND)=111.138 E(ANGL)=72.344 | | E(DIHE)=156.251 E(IMPR)=23.391 E(VDW )=115.964 E(ELEC)=422.892 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=14.841 | | 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 607506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2123.262 E(kin)=8707.362 temperature=500.542 | | Etotal =-10830.624 grad(E)=35.091 E(BOND)=2811.157 E(ANGL)=2380.807 | | E(DIHE)=1933.829 E(IMPR)=214.866 E(VDW )=614.994 E(ELEC)=-18886.593 | | E(HARM)=0.000 E(CDIH)=32.424 E(NCS )=0.000 E(NOE )=67.892 | | 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)=-2072.498 E(kin)=8709.561 temperature=500.668 | | Etotal =-10782.059 grad(E)=35.028 E(BOND)=2746.295 E(ANGL)=2389.566 | | E(DIHE)=1918.604 E(IMPR)=213.644 E(VDW )=611.257 E(ELEC)=-18768.068 | | E(HARM)=0.000 E(CDIH)=23.469 E(NCS )=0.000 E(NOE )=83.173 | | 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)=34.224 E(kin)=39.170 temperature=2.252 | | Etotal =52.684 grad(E)=0.239 E(BOND)=44.882 E(ANGL)=27.262 | | E(DIHE)=6.217 E(IMPR)=4.302 E(VDW )=18.252 E(ELEC)=45.220 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=11.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1383.152 E(kin)=8727.745 temperature=501.714 | | Etotal =-10110.897 grad(E)=35.722 E(BOND)=2834.083 E(ANGL)=2373.459 | | E(DIHE)=2032.270 E(IMPR)=200.673 E(VDW )=625.287 E(ELEC)=-18274.325 | | E(HARM)=0.000 E(CDIH)=23.323 E(NCS )=0.000 E(NOE )=74.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=621.301 E(kin)=78.247 temperature=4.498 | | Etotal =614.592 grad(E)=0.718 E(BOND)=110.274 E(ANGL)=68.625 | | E(DIHE)=152.358 E(IMPR)=22.474 E(VDW )=108.796 E(ELEC)=437.681 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=14.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2198.903 E(kin)=8611.612 temperature=495.038 | | Etotal =-10810.515 grad(E)=35.377 E(BOND)=2787.340 E(ANGL)=2382.412 | | E(DIHE)=1946.018 E(IMPR)=210.829 E(VDW )=675.517 E(ELEC)=-18908.660 | | E(HARM)=0.000 E(CDIH)=23.117 E(NCS )=0.000 E(NOE )=72.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2192.984 E(kin)=8706.223 temperature=500.476 | | Etotal =-10899.207 grad(E)=34.902 E(BOND)=2733.020 E(ANGL)=2361.909 | | E(DIHE)=1935.273 E(IMPR)=216.897 E(VDW )=639.198 E(ELEC)=-18877.107 | | E(HARM)=0.000 E(CDIH)=22.223 E(NCS )=0.000 E(NOE )=69.380 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.829 E(kin)=46.909 temperature=2.697 | | Etotal =49.843 grad(E)=0.263 E(BOND)=38.135 E(ANGL)=36.857 | | E(DIHE)=6.597 E(IMPR)=4.395 E(VDW )=25.047 E(ELEC)=27.529 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=8.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1473.134 E(kin)=8725.353 temperature=501.576 | | Etotal =-10198.487 grad(E)=35.631 E(BOND)=2822.854 E(ANGL)=2372.176 | | E(DIHE)=2021.493 E(IMPR)=202.476 E(VDW )=626.833 E(ELEC)=-18341.300 | | E(HARM)=0.000 E(CDIH)=23.201 E(NCS )=0.000 E(NOE )=73.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=638.757 E(kin)=75.713 temperature=4.352 | | Etotal =630.402 grad(E)=0.730 E(BOND)=109.452 E(ANGL)=65.956 | | E(DIHE)=146.860 E(IMPR)=21.843 E(VDW )=103.006 E(ELEC)=454.147 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=14.353 | | 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 622517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2100.135 E(kin)=8789.286 temperature=505.251 | | Etotal =-10889.420 grad(E)=34.737 E(BOND)=2698.755 E(ANGL)=2445.891 | | E(DIHE)=1930.567 E(IMPR)=220.457 E(VDW )=619.873 E(ELEC)=-18898.028 | | E(HARM)=0.000 E(CDIH)=13.778 E(NCS )=0.000 E(NOE )=79.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2153.507 E(kin)=8689.063 temperature=499.490 | | Etotal =-10842.570 grad(E)=34.879 E(BOND)=2728.265 E(ANGL)=2376.587 | | E(DIHE)=1930.104 E(IMPR)=211.684 E(VDW )=623.714 E(ELEC)=-18809.133 | | E(HARM)=0.000 E(CDIH)=21.837 E(NCS )=0.000 E(NOE )=74.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.049 E(kin)=61.154 temperature=3.515 | | Etotal =67.382 grad(E)=0.287 E(BOND)=50.507 E(ANGL)=46.979 | | E(DIHE)=13.057 E(IMPR)=7.322 E(VDW )=25.895 E(ELEC)=35.513 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=6.967 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1541.171 E(kin)=8721.724 temperature=501.368 | | Etotal =-10262.895 grad(E)=35.555 E(BOND)=2813.395 E(ANGL)=2372.617 | | E(DIHE)=2012.354 E(IMPR)=203.396 E(VDW )=626.521 E(ELEC)=-18388.084 | | E(HARM)=0.000 E(CDIH)=23.065 E(NCS )=0.000 E(NOE )=73.840 | | 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 500 steps ----------------------- | E(kin)+E(total)=639.544 E(kin)=75.178 temperature=4.322 | | Etotal =628.853 grad(E)=0.734 E(BOND)=108.821 E(ANGL)=64.325 | | E(DIHE)=142.056 E(IMPR)=21.033 E(VDW )=98.067 E(ELEC)=453.265 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=13.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2319.935 E(kin)=8651.373 temperature=497.323 | | Etotal =-10971.308 grad(E)=34.934 E(BOND)=2758.945 E(ANGL)=2367.476 | | E(DIHE)=1914.351 E(IMPR)=205.105 E(VDW )=670.257 E(ELEC)=-18971.659 | | E(HARM)=0.000 E(CDIH)=16.304 E(NCS )=0.000 E(NOE )=67.913 | | 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)=-2263.790 E(kin)=8722.845 temperature=501.432 | | Etotal =-10986.635 grad(E)=34.754 E(BOND)=2718.416 E(ANGL)=2377.573 | | E(DIHE)=1903.334 E(IMPR)=225.852 E(VDW )=665.955 E(ELEC)=-18968.845 | | E(HARM)=0.000 E(CDIH)=20.276 E(NCS )=0.000 E(NOE )=70.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.158 E(kin)=44.863 temperature=2.579 | | Etotal =49.598 grad(E)=0.214 E(BOND)=45.664 E(ANGL)=43.352 | | E(DIHE)=15.082 E(IMPR)=9.999 E(VDW )=18.267 E(ELEC)=58.131 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=7.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1606.864 E(kin)=8721.826 temperature=501.373 | | Etotal =-10328.690 grad(E)=35.482 E(BOND)=2804.760 E(ANGL)=2373.067 | | E(DIHE)=2002.443 E(IMPR)=205.438 E(VDW )=630.106 E(ELEC)=-18440.880 | | E(HARM)=0.000 E(CDIH)=22.811 E(NCS )=0.000 E(NOE )=73.564 | | 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 550 steps ----------------------- | E(kin)+E(total)=644.418 E(kin)=72.945 temperature=4.193 | | Etotal =634.837 grad(E)=0.740 E(BOND)=108.169 E(ANGL)=62.725 | | E(DIHE)=139.098 E(IMPR)=21.282 E(VDW )=94.349 E(ELEC)=463.631 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=13.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2390.668 E(kin)=8785.117 temperature=505.012 | | Etotal =-11175.785 grad(E)=34.367 E(BOND)=2632.252 E(ANGL)=2430.987 | | E(DIHE)=1888.418 E(IMPR)=237.569 E(VDW )=634.117 E(ELEC)=-19096.068 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=81.332 | | 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)=-2318.449 E(kin)=8708.239 temperature=500.592 | | Etotal =-11026.688 grad(E)=34.690 E(BOND)=2701.361 E(ANGL)=2388.627 | | E(DIHE)=1900.075 E(IMPR)=204.630 E(VDW )=607.256 E(ELEC)=-18918.629 | | E(HARM)=0.000 E(CDIH)=17.541 E(NCS )=0.000 E(NOE )=72.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.043 E(kin)=41.240 temperature=2.371 | | Etotal =56.300 grad(E)=0.226 E(BOND)=39.524 E(ANGL)=32.159 | | E(DIHE)=7.373 E(IMPR)=11.539 E(VDW )=35.325 E(ELEC)=93.145 | | E(HARM)=0.000 E(CDIH)=3.217 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 600 steps ----------------------------- | E(kin)+E(total)=-1666.162 E(kin)=8720.694 temperature=501.308 | | Etotal =-10386.856 grad(E)=35.416 E(BOND)=2796.144 E(ANGL)=2374.364 | | E(DIHE)=1993.912 E(IMPR)=205.370 E(VDW )=628.202 E(ELEC)=-18480.693 | | E(HARM)=0.000 E(CDIH)=22.372 E(NCS )=0.000 E(NOE )=73.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=647.622 E(kin)=70.947 temperature=4.078 | | Etotal =637.898 grad(E)=0.744 E(BOND)=108.039 E(ANGL)=60.920 | | E(DIHE)=136.165 E(IMPR)=20.648 E(VDW )=91.125 E(ELEC)=463.896 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=12.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2494.474 E(kin)=8643.392 temperature=496.865 | | Etotal =-11137.866 grad(E)=34.762 E(BOND)=2669.906 E(ANGL)=2380.404 | | E(DIHE)=1874.933 E(IMPR)=237.564 E(VDW )=566.004 E(ELEC)=-18963.664 | | E(HARM)=0.000 E(CDIH)=16.370 E(NCS )=0.000 E(NOE )=80.618 | | 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)=-2419.488 E(kin)=8708.556 temperature=500.611 | | Etotal =-11128.044 grad(E)=34.621 E(BOND)=2700.188 E(ANGL)=2372.840 | | E(DIHE)=1879.491 E(IMPR)=232.100 E(VDW )=619.932 E(ELEC)=-19024.247 | | E(HARM)=0.000 E(CDIH)=19.003 E(NCS )=0.000 E(NOE )=72.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.665 E(kin)=38.174 temperature=2.194 | | Etotal =53.819 grad(E)=0.192 E(BOND)=50.143 E(ANGL)=34.935 | | E(DIHE)=5.758 E(IMPR)=6.088 E(VDW )=25.646 E(ELEC)=44.226 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=6.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1724.111 E(kin)=8719.760 temperature=501.255 | | Etotal =-10443.871 grad(E)=35.355 E(BOND)=2788.763 E(ANGL)=2374.247 | | E(DIHE)=1985.111 E(IMPR)=207.427 E(VDW )=627.566 E(ELEC)=-18522.504 | | E(HARM)=0.000 E(CDIH)=22.113 E(NCS )=0.000 E(NOE )=73.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=653.857 E(kin)=69.057 temperature=3.970 | | Etotal =644.083 grad(E)=0.747 E(BOND)=107.804 E(ANGL)=59.328 | | E(DIHE)=134.339 E(IMPR)=21.145 E(VDW )=87.866 E(ELEC)=468.801 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=12.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2620.933 E(kin)=8671.709 temperature=498.492 | | Etotal =-11292.642 grad(E)=34.427 E(BOND)=2595.913 E(ANGL)=2421.391 | | E(DIHE)=1855.655 E(IMPR)=214.166 E(VDW )=428.181 E(ELEC)=-18891.426 | | E(HARM)=0.000 E(CDIH)=11.026 E(NCS )=0.000 E(NOE )=72.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2551.334 E(kin)=8713.167 temperature=500.876 | | Etotal =-11264.502 grad(E)=34.524 E(BOND)=2679.007 E(ANGL)=2344.594 | | E(DIHE)=1864.813 E(IMPR)=228.736 E(VDW )=467.326 E(ELEC)=-18941.777 | | E(HARM)=0.000 E(CDIH)=16.657 E(NCS )=0.000 E(NOE )=76.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.073 E(kin)=41.398 temperature=2.380 | | Etotal =64.535 grad(E)=0.218 E(BOND)=48.337 E(ANGL)=28.558 | | E(DIHE)=7.504 E(IMPR)=7.266 E(VDW )=38.812 E(ELEC)=33.690 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=5.907 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1783.198 E(kin)=8719.289 temperature=501.228 | | Etotal =-10502.487 grad(E)=35.296 E(BOND)=2780.923 E(ANGL)=2372.129 | | E(DIHE)=1976.518 E(IMPR)=208.949 E(VDW )=616.120 E(ELEC)=-18552.452 | | E(HARM)=0.000 E(CDIH)=21.723 E(NCS )=0.000 E(NOE )=73.603 | | 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 700 steps ----------------------- | E(kin)+E(total)=665.261 E(kin)=67.479 temperature=3.879 | | Etotal =655.878 grad(E)=0.754 E(BOND)=108.432 E(ANGL)=58.180 | | E(DIHE)=133.123 E(IMPR)=21.191 E(VDW )=94.761 E(ELEC)=464.561 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=12.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2481.252 E(kin)=8734.502 temperature=502.102 | | Etotal =-11215.753 grad(E)=34.299 E(BOND)=2610.580 E(ANGL)=2404.621 | | E(DIHE)=1855.310 E(IMPR)=213.442 E(VDW )=539.044 E(ELEC)=-18919.930 | | E(HARM)=0.000 E(CDIH)=23.704 E(NCS )=0.000 E(NOE )=57.475 | | 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)=-2516.219 E(kin)=8682.345 temperature=499.104 | | Etotal =-11198.564 grad(E)=34.565 E(BOND)=2679.883 E(ANGL)=2395.153 | | E(DIHE)=1880.382 E(IMPR)=219.516 E(VDW )=521.129 E(ELEC)=-18980.942 | | E(HARM)=0.000 E(CDIH)=19.969 E(NCS )=0.000 E(NOE )=66.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.737 E(kin)=41.185 temperature=2.368 | | Etotal =49.203 grad(E)=0.209 E(BOND)=52.075 E(ANGL)=29.999 | | E(DIHE)=11.691 E(IMPR)=4.619 E(VDW )=55.612 E(ELEC)=60.150 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=9.149 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1832.066 E(kin)=8716.826 temperature=501.086 | | Etotal =-10548.892 grad(E)=35.247 E(BOND)=2774.187 E(ANGL)=2373.664 | | E(DIHE)=1970.109 E(IMPR)=209.653 E(VDW )=609.787 E(ELEC)=-18581.018 | | E(HARM)=0.000 E(CDIH)=21.606 E(NCS )=0.000 E(NOE )=73.120 | | 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 750 steps ----------------------- | E(kin)+E(total)=668.307 E(kin)=66.693 temperature=3.834 | | Etotal =657.120 grad(E)=0.753 E(BOND)=108.580 E(ANGL)=57.029 | | E(DIHE)=130.860 E(IMPR)=20.676 E(VDW )=95.648 E(ELEC)=461.622 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=12.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2620.769 E(kin)=8738.950 temperature=502.358 | | Etotal =-11359.719 grad(E)=34.069 E(BOND)=2584.755 E(ANGL)=2339.597 | | E(DIHE)=1862.540 E(IMPR)=214.270 E(VDW )=525.120 E(ELEC)=-18987.326 | | E(HARM)=0.000 E(CDIH)=31.130 E(NCS )=0.000 E(NOE )=70.196 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2623.684 E(kin)=8714.277 temperature=500.939 | | Etotal =-11337.961 grad(E)=34.504 E(BOND)=2676.624 E(ANGL)=2371.688 | | E(DIHE)=1859.010 E(IMPR)=215.309 E(VDW )=500.406 E(ELEC)=-19056.900 | | E(HARM)=0.000 E(CDIH)=19.993 E(NCS )=0.000 E(NOE )=75.910 | | 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)=60.495 E(kin)=75.756 temperature=4.355 | | Etotal =77.513 grad(E)=0.352 E(BOND)=46.731 E(ANGL)=54.231 | | E(DIHE)=10.500 E(IMPR)=4.719 E(VDW )=40.326 E(ELEC)=57.160 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=5.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1881.542 E(kin)=8716.667 temperature=501.077 | | Etotal =-10598.209 grad(E)=35.201 E(BOND)=2768.089 E(ANGL)=2373.540 | | E(DIHE)=1963.165 E(IMPR)=210.007 E(VDW )=602.951 E(ELEC)=-18610.761 | | E(HARM)=0.000 E(CDIH)=21.506 E(NCS )=0.000 E(NOE )=73.294 | | 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 800 steps ----------------------- | E(kin)+E(total)=675.031 E(kin)=67.298 temperature=3.869 | | Etotal =664.588 grad(E)=0.756 E(BOND)=108.384 E(ANGL)=56.860 | | E(DIHE)=129.554 E(IMPR)=20.101 E(VDW )=96.848 E(ELEC)=461.790 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=11.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2698.593 E(kin)=8739.469 temperature=502.388 | | Etotal =-11438.062 grad(E)=34.021 E(BOND)=2646.422 E(ANGL)=2334.346 | | E(DIHE)=1839.173 E(IMPR)=196.651 E(VDW )=574.555 E(ELEC)=-19132.071 | | E(HARM)=0.000 E(CDIH)=20.817 E(NCS )=0.000 E(NOE )=82.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2673.865 E(kin)=8707.690 temperature=500.561 | | Etotal =-11381.555 grad(E)=34.434 E(BOND)=2666.099 E(ANGL)=2336.457 | | E(DIHE)=1849.492 E(IMPR)=205.826 E(VDW )=528.823 E(ELEC)=-19068.460 | | E(HARM)=0.000 E(CDIH)=22.991 E(NCS )=0.000 E(NOE )=77.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.030 E(kin)=56.829 temperature=3.267 | | Etotal =62.576 grad(E)=0.410 E(BOND)=50.449 E(ANGL)=50.487 | | E(DIHE)=7.393 E(IMPR)=5.912 E(VDW )=23.949 E(ELEC)=40.175 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=5.384 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1928.149 E(kin)=8716.139 temperature=501.046 | | Etotal =-10644.288 grad(E)=35.156 E(BOND)=2762.090 E(ANGL)=2371.359 | | E(DIHE)=1956.479 E(IMPR)=209.761 E(VDW )=598.591 E(ELEC)=-18637.685 | | E(HARM)=0.000 E(CDIH)=21.593 E(NCS )=0.000 E(NOE )=73.525 | | 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 850 steps ----------------------- | E(kin)+E(total)=680.937 E(kin)=66.761 temperature=3.838 | | Etotal =670.745 grad(E)=0.761 E(BOND)=108.543 E(ANGL)=57.175 | | E(DIHE)=128.513 E(IMPR)=19.578 E(VDW )=95.738 E(ELEC)=460.867 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=11.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2747.102 E(kin)=8722.645 temperature=501.420 | | Etotal =-11469.746 grad(E)=34.039 E(BOND)=2583.564 E(ANGL)=2305.737 | | E(DIHE)=1859.701 E(IMPR)=205.282 E(VDW )=507.027 E(ELEC)=-19032.545 | | E(HARM)=0.000 E(CDIH)=20.168 E(NCS )=0.000 E(NOE )=81.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2731.327 E(kin)=8703.205 temperature=500.303 | | Etotal =-11434.532 grad(E)=34.354 E(BOND)=2667.034 E(ANGL)=2328.848 | | E(DIHE)=1850.029 E(IMPR)=198.372 E(VDW )=539.792 E(ELEC)=-19112.029 | | E(HARM)=0.000 E(CDIH)=18.452 E(NCS )=0.000 E(NOE )=74.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.057 E(kin)=54.077 temperature=3.109 | | Etotal =63.177 grad(E)=0.331 E(BOND)=49.210 E(ANGL)=38.665 | | E(DIHE)=9.626 E(IMPR)=8.474 E(VDW )=50.825 E(ELEC)=46.378 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1972.770 E(kin)=8715.420 temperature=501.005 | | Etotal =-10688.191 grad(E)=35.111 E(BOND)=2756.809 E(ANGL)=2368.997 | | E(DIHE)=1950.565 E(IMPR)=209.128 E(VDW )=595.324 E(ELEC)=-18664.037 | | E(HARM)=0.000 E(CDIH)=21.418 E(NCS )=0.000 E(NOE )=73.605 | | 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 900 steps ----------------------- | E(kin)+E(total)=686.905 E(kin)=66.186 temperature=3.805 | | Etotal =676.677 grad(E)=0.766 E(BOND)=108.332 E(ANGL)=57.142 | | E(DIHE)=127.270 E(IMPR)=19.308 E(VDW )=94.770 E(ELEC)=461.003 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=11.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2647.196 E(kin)=8726.979 temperature=501.670 | | Etotal =-11374.175 grad(E)=34.599 E(BOND)=2676.635 E(ANGL)=2350.752 | | E(DIHE)=1822.372 E(IMPR)=212.101 E(VDW )=433.152 E(ELEC)=-18935.384 | | E(HARM)=0.000 E(CDIH)=19.130 E(NCS )=0.000 E(NOE )=47.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2649.279 E(kin)=8688.541 temperature=499.460 | | Etotal =-11337.820 grad(E)=34.467 E(BOND)=2672.599 E(ANGL)=2364.269 | | E(DIHE)=1841.048 E(IMPR)=208.624 E(VDW )=453.058 E(ELEC)=-18965.779 | | E(HARM)=0.000 E(CDIH)=20.093 E(NCS )=0.000 E(NOE )=68.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.492 E(kin)=60.012 temperature=3.450 | | Etotal =62.451 grad(E)=0.399 E(BOND)=56.977 E(ANGL)=41.090 | | E(DIHE)=14.156 E(IMPR)=4.394 E(VDW )=22.628 E(ELEC)=52.054 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=10.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2008.376 E(kin)=8714.006 temperature=500.924 | | Etotal =-10722.382 grad(E)=35.077 E(BOND)=2752.377 E(ANGL)=2368.748 | | E(DIHE)=1944.801 E(IMPR)=209.101 E(VDW )=587.836 E(ELEC)=-18679.918 | | E(HARM)=0.000 E(CDIH)=21.349 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 950 steps ----------------------- | E(kin)+E(total)=685.489 E(kin)=66.149 temperature=3.803 | | Etotal =674.567 grad(E)=0.765 E(BOND)=107.900 E(ANGL)=56.421 | | E(DIHE)=126.308 E(IMPR)=18.821 E(VDW )=97.698 E(ELEC)=453.895 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=11.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2630.028 E(kin)=8715.834 temperature=501.029 | | Etotal =-11345.862 grad(E)=34.362 E(BOND)=2608.176 E(ANGL)=2363.272 | | E(DIHE)=1864.325 E(IMPR)=201.464 E(VDW )=492.454 E(ELEC)=-18952.990 | | E(HARM)=0.000 E(CDIH)=18.648 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2675.148 E(kin)=8695.925 temperature=499.884 | | Etotal =-11371.073 grad(E)=34.349 E(BOND)=2656.837 E(ANGL)=2336.382 | | E(DIHE)=1848.611 E(IMPR)=210.399 E(VDW )=474.438 E(ELEC)=-18985.321 | | E(HARM)=0.000 E(CDIH)=22.453 E(NCS )=0.000 E(NOE )=65.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.229 E(kin)=57.787 temperature=3.322 | | Etotal =77.316 grad(E)=0.224 E(BOND)=46.456 E(ANGL)=34.077 | | E(DIHE)=19.056 E(IMPR)=6.036 E(VDW )=34.087 E(ELEC)=36.551 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=7.680 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2041.715 E(kin)=8713.102 temperature=500.872 | | Etotal =-10754.816 grad(E)=35.041 E(BOND)=2747.600 E(ANGL)=2367.130 | | E(DIHE)=1939.991 E(IMPR)=209.166 E(VDW )=582.166 E(ELEC)=-18695.188 | | E(HARM)=0.000 E(CDIH)=21.404 E(NCS )=0.000 E(NOE )=72.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=683.869 E(kin)=65.874 temperature=3.787 | | Etotal =672.737 grad(E)=0.764 E(BOND)=107.712 E(ANGL)=55.964 | | E(DIHE)=124.955 E(IMPR)=18.396 E(VDW )=98.674 E(ELEC)=447.456 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=11.368 | | 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 686739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2669.132 E(kin)=8699.796 temperature=500.107 | | Etotal =-11368.928 grad(E)=34.435 E(BOND)=2618.191 E(ANGL)=2378.921 | | E(DIHE)=1863.001 E(IMPR)=191.272 E(VDW )=554.332 E(ELEC)=-19079.224 | | E(HARM)=0.000 E(CDIH)=24.039 E(NCS )=0.000 E(NOE )=80.541 | | 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)=-2642.126 E(kin)=8702.614 temperature=500.269 | | Etotal =-11344.740 grad(E)=34.326 E(BOND)=2659.627 E(ANGL)=2351.186 | | E(DIHE)=1861.668 E(IMPR)=192.971 E(VDW )=526.133 E(ELEC)=-19034.918 | | E(HARM)=0.000 E(CDIH)=20.812 E(NCS )=0.000 E(NOE )=77.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.075 E(kin)=52.906 temperature=3.041 | | Etotal =61.152 grad(E)=0.221 E(BOND)=37.555 E(ANGL)=45.253 | | E(DIHE)=9.532 E(IMPR)=6.393 E(VDW )=22.234 E(ELEC)=26.477 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=4.786 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2070.306 E(kin)=8712.602 temperature=500.843 | | Etotal =-10782.908 grad(E)=35.007 E(BOND)=2743.411 E(ANGL)=2366.371 | | E(DIHE)=1936.262 E(IMPR)=208.395 E(VDW )=579.498 E(ELEC)=-18711.366 | | E(HARM)=0.000 E(CDIH)=21.376 E(NCS )=0.000 E(NOE )=73.146 | | 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 1050 steps ----------------------- | E(kin)+E(total)=679.574 E(kin)=65.353 temperature=3.757 | | Etotal =668.569 grad(E)=0.763 E(BOND)=107.087 E(ANGL)=55.605 | | E(DIHE)=123.096 E(IMPR)=18.334 E(VDW )=97.153 E(ELEC)=442.663 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=11.192 | | 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 689101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2707.211 E(kin)=8655.567 temperature=497.565 | | Etotal =-11362.778 grad(E)=33.968 E(BOND)=2584.225 E(ANGL)=2423.597 | | E(DIHE)=1859.810 E(IMPR)=208.073 E(VDW )=424.689 E(ELEC)=-18946.098 | | E(HARM)=0.000 E(CDIH)=16.881 E(NCS )=0.000 E(NOE )=66.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2689.851 E(kin)=8699.129 temperature=500.069 | | Etotal =-11388.980 grad(E)=34.281 E(BOND)=2648.523 E(ANGL)=2361.801 | | E(DIHE)=1850.676 E(IMPR)=205.284 E(VDW )=437.740 E(ELEC)=-18974.617 | | E(HARM)=0.000 E(CDIH)=19.959 E(NCS )=0.000 E(NOE )=61.653 | | 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)=37.890 E(kin)=58.706 temperature=3.375 | | Etotal =64.686 grad(E)=0.264 E(BOND)=41.157 E(ANGL)=48.580 | | E(DIHE)=10.568 E(IMPR)=10.421 E(VDW )=39.616 E(ELEC)=65.592 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=11.708 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2098.467 E(kin)=8711.990 temperature=500.808 | | Etotal =-10810.457 grad(E)=34.974 E(BOND)=2739.098 E(ANGL)=2366.163 | | E(DIHE)=1932.371 E(IMPR)=208.254 E(VDW )=573.055 E(ELEC)=-18723.332 | | E(HARM)=0.000 E(CDIH)=21.311 E(NCS )=0.000 E(NOE )=72.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=676.423 E(kin)=65.126 temperature=3.744 | | Etotal =665.429 grad(E)=0.762 E(BOND)=106.836 E(ANGL)=55.313 | | E(DIHE)=121.601 E(IMPR)=18.061 E(VDW )=99.765 E(ELEC)=436.172 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=11.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2706.051 E(kin)=8754.924 temperature=503.276 | | Etotal =-11460.976 grad(E)=34.287 E(BOND)=2639.514 E(ANGL)=2359.888 | | E(DIHE)=1880.471 E(IMPR)=209.701 E(VDW )=402.803 E(ELEC)=-19045.653 | | E(HARM)=0.000 E(CDIH)=18.432 E(NCS )=0.000 E(NOE )=73.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2680.309 E(kin)=8701.774 temperature=500.221 | | Etotal =-11382.083 grad(E)=34.321 E(BOND)=2651.156 E(ANGL)=2348.970 | | E(DIHE)=1862.598 E(IMPR)=212.340 E(VDW )=436.886 E(ELEC)=-18979.029 | | E(HARM)=0.000 E(CDIH)=18.023 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 50 steps ----------------------- | E(kin)+E(total)=45.009 E(kin)=54.749 temperature=3.147 | | Etotal =67.796 grad(E)=0.247 E(BOND)=29.800 E(ANGL)=42.870 | | E(DIHE)=12.913 E(IMPR)=3.039 E(VDW )=14.681 E(ELEC)=39.423 | | E(HARM)=0.000 E(CDIH)=3.347 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2123.764 E(kin)=8711.546 temperature=500.782 | | Etotal =-10835.310 grad(E)=34.945 E(BOND)=2735.274 E(ANGL)=2365.415 | | E(DIHE)=1929.338 E(IMPR)=208.431 E(VDW )=567.134 E(ELEC)=-18734.449 | | E(HARM)=0.000 E(CDIH)=21.168 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 1150 steps ----------------------- | E(kin)+E(total)=672.177 E(kin)=64.743 temperature=3.722 | | Etotal =661.311 grad(E)=0.759 E(BOND)=106.198 E(ANGL)=54.943 | | E(DIHE)=119.807 E(IMPR)=17.695 E(VDW )=101.493 E(ELEC)=429.838 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=11.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2842.057 E(kin)=8636.097 temperature=496.445 | | Etotal =-11478.154 grad(E)=34.078 E(BOND)=2631.716 E(ANGL)=2333.678 | | E(DIHE)=1880.762 E(IMPR)=195.834 E(VDW )=434.223 E(ELEC)=-19030.450 | | E(HARM)=0.000 E(CDIH)=10.467 E(NCS )=0.000 E(NOE )=65.615 | | 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)=-2812.553 E(kin)=8711.388 temperature=500.773 | | Etotal =-11523.941 grad(E)=34.240 E(BOND)=2637.160 E(ANGL)=2310.734 | | E(DIHE)=1877.887 E(IMPR)=196.505 E(VDW )=389.054 E(ELEC)=-19020.700 | | E(HARM)=0.000 E(CDIH)=17.731 E(NCS )=0.000 E(NOE )=67.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.103 E(kin)=41.208 temperature=2.369 | | Etotal =56.487 grad(E)=0.211 E(BOND)=39.393 E(ANGL)=55.213 | | E(DIHE)=4.007 E(IMPR)=11.446 E(VDW )=39.584 E(ELEC)=43.515 | | E(HARM)=0.000 E(CDIH)=5.784 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 1200 steps ----------------------------- | E(kin)+E(total)=-2152.464 E(kin)=8711.539 temperature=500.782 | | Etotal =-10864.003 grad(E)=34.916 E(BOND)=2731.186 E(ANGL)=2363.137 | | E(DIHE)=1927.194 E(IMPR)=207.934 E(VDW )=559.714 E(ELEC)=-18746.376 | | E(HARM)=0.000 E(CDIH)=21.025 E(NCS )=0.000 E(NOE )=72.183 | | 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 1200 steps ----------------------- | E(kin)+E(total)=672.356 E(kin)=63.936 temperature=3.675 | | Etotal =661.951 grad(E)=0.758 E(BOND)=106.099 E(ANGL)=56.030 | | E(DIHE)=117.737 E(IMPR)=17.641 E(VDW )=105.845 E(ELEC)=424.751 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=11.230 | | 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 692188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2754.157 E(kin)=8676.828 temperature=498.787 | | Etotal =-11430.985 grad(E)=34.660 E(BOND)=2653.080 E(ANGL)=2376.789 | | E(DIHE)=1879.336 E(IMPR)=198.780 E(VDW )=510.318 E(ELEC)=-19133.551 | | E(HARM)=0.000 E(CDIH)=19.623 E(NCS )=0.000 E(NOE )=64.640 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2795.848 E(kin)=8690.116 temperature=499.550 | | Etotal =-11485.964 grad(E)=34.320 E(BOND)=2644.246 E(ANGL)=2320.355 | | E(DIHE)=1866.664 E(IMPR)=199.046 E(VDW )=442.655 E(ELEC)=-19041.005 | | E(HARM)=0.000 E(CDIH)=19.525 E(NCS )=0.000 E(NOE )=62.549 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.648 E(kin)=48.295 temperature=2.776 | | Etotal =54.194 grad(E)=0.270 E(BOND)=35.226 E(ANGL)=39.405 | | E(DIHE)=9.163 E(IMPR)=9.047 E(VDW )=33.794 E(ELEC)=39.992 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=7.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2178.199 E(kin)=8710.682 temperature=500.733 | | Etotal =-10888.881 grad(E)=34.892 E(BOND)=2727.708 E(ANGL)=2361.426 | | E(DIHE)=1924.773 E(IMPR)=207.579 E(VDW )=555.032 E(ELEC)=-18758.161 | | E(HARM)=0.000 E(CDIH)=20.965 E(NCS )=0.000 E(NOE )=71.797 | | 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 1250 steps ----------------------- | E(kin)+E(total)=670.752 E(kin)=63.523 temperature=3.652 | | Etotal =660.018 grad(E)=0.753 E(BOND)=105.578 E(ANGL)=56.091 | | E(DIHE)=115.981 E(IMPR)=17.466 E(VDW )=106.428 E(ELEC)=420.231 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=11.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2682.709 E(kin)=8782.025 temperature=504.834 | | Etotal =-11464.733 grad(E)=34.120 E(BOND)=2631.258 E(ANGL)=2279.597 | | E(DIHE)=1864.412 E(IMPR)=201.795 E(VDW )=390.017 E(ELEC)=-18923.317 | | E(HARM)=0.000 E(CDIH)=17.782 E(NCS )=0.000 E(NOE )=73.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.178 E(kin)=8690.811 temperature=499.590 | | Etotal =-11337.989 grad(E)=34.401 E(BOND)=2655.569 E(ANGL)=2345.956 | | E(DIHE)=1866.804 E(IMPR)=200.308 E(VDW )=464.939 E(ELEC)=-18961.400 | | E(HARM)=0.000 E(CDIH)=20.037 E(NCS )=0.000 E(NOE )=69.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.916 E(kin)=64.377 temperature=3.701 | | Etotal =91.915 grad(E)=0.273 E(BOND)=43.014 E(ANGL)=32.492 | | E(DIHE)=9.427 E(IMPR)=4.575 E(VDW )=45.323 E(ELEC)=74.893 | | E(HARM)=0.000 E(CDIH)=5.535 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2196.237 E(kin)=8709.918 temperature=500.689 | | Etotal =-10906.155 grad(E)=34.873 E(BOND)=2724.934 E(ANGL)=2360.831 | | E(DIHE)=1922.543 E(IMPR)=207.299 E(VDW )=551.567 E(ELEC)=-18765.978 | | E(HARM)=0.000 E(CDIH)=20.929 E(NCS )=0.000 E(NOE )=71.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=664.066 E(kin)=63.671 temperature=3.660 | | Etotal =653.187 grad(E)=0.747 E(BOND)=104.793 E(ANGL)=55.449 | | E(DIHE)=114.289 E(IMPR)=17.208 E(VDW )=106.162 E(ELEC)=414.181 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=11.075 | | 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 691320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2709.810 E(kin)=8698.404 temperature=500.027 | | Etotal =-11408.214 grad(E)=34.285 E(BOND)=2669.026 E(ANGL)=2268.421 | | E(DIHE)=1853.460 E(IMPR)=202.987 E(VDW )=304.505 E(ELEC)=-18811.526 | | E(HARM)=0.000 E(CDIH)=20.467 E(NCS )=0.000 E(NOE )=84.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2688.821 E(kin)=8699.444 temperature=500.087 | | Etotal =-11388.266 grad(E)=34.365 E(BOND)=2650.395 E(ANGL)=2326.174 | | E(DIHE)=1857.544 E(IMPR)=204.478 E(VDW )=345.353 E(ELEC)=-18858.281 | | E(HARM)=0.000 E(CDIH)=18.986 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)=20.877 E(kin)=39.934 temperature=2.296 | | Etotal =44.926 grad(E)=0.267 E(BOND)=44.128 E(ANGL)=31.959 | | E(DIHE)=7.459 E(IMPR)=3.286 E(VDW )=24.083 E(ELEC)=50.136 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=9.677 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2214.481 E(kin)=8709.530 temperature=500.667 | | Etotal =-10924.011 grad(E)=34.854 E(BOND)=2722.173 E(ANGL)=2359.547 | | E(DIHE)=1920.136 E(IMPR)=207.195 E(VDW )=543.929 E(ELEC)=-18769.397 | | E(HARM)=0.000 E(CDIH)=20.857 E(NCS )=0.000 E(NOE )=71.549 | | 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 1350 steps ----------------------- | E(kin)+E(total)=658.271 E(kin)=62.983 temperature=3.621 | | Etotal =647.468 grad(E)=0.741 E(BOND)=104.140 E(ANGL)=55.149 | | E(DIHE)=112.831 E(IMPR)=16.906 E(VDW )=111.315 E(ELEC)=406.926 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=11.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2664.734 E(kin)=8659.903 temperature=497.814 | | Etotal =-11324.637 grad(E)=34.566 E(BOND)=2671.824 E(ANGL)=2297.719 | | E(DIHE)=1862.444 E(IMPR)=207.022 E(VDW )=368.530 E(ELEC)=-18804.337 | | E(HARM)=0.000 E(CDIH)=18.691 E(NCS )=0.000 E(NOE )=53.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2709.625 E(kin)=8691.682 temperature=499.641 | | Etotal =-11401.307 grad(E)=34.363 E(BOND)=2651.786 E(ANGL)=2325.184 | | E(DIHE)=1847.272 E(IMPR)=203.864 E(VDW )=350.289 E(ELEC)=-18873.698 | | E(HARM)=0.000 E(CDIH)=18.773 E(NCS )=0.000 E(NOE )=75.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.931 E(kin)=34.687 temperature=1.994 | | Etotal =41.739 grad(E)=0.251 E(BOND)=50.914 E(ANGL)=40.798 | | E(DIHE)=4.681 E(IMPR)=8.051 E(VDW )=22.735 E(ELEC)=47.084 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=15.065 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2232.164 E(kin)=8708.893 temperature=500.630 | | Etotal =-10941.057 grad(E)=34.837 E(BOND)=2719.659 E(ANGL)=2358.320 | | E(DIHE)=1917.534 E(IMPR)=207.076 E(VDW )=537.013 E(ELEC)=-18773.122 | | E(HARM)=0.000 E(CDIH)=20.783 E(NCS )=0.000 E(NOE )=71.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=652.913 E(kin)=62.282 temperature=3.580 | | Etotal =641.990 grad(E)=0.735 E(BOND)=103.542 E(ANGL)=55.072 | | E(DIHE)=111.623 E(IMPR)=16.682 E(VDW )=115.145 E(ELEC)=400.161 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=11.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2796.424 E(kin)=8712.074 temperature=500.813 | | Etotal =-11508.498 grad(E)=34.443 E(BOND)=2621.366 E(ANGL)=2253.845 | | E(DIHE)=1851.725 E(IMPR)=195.220 E(VDW )=341.963 E(ELEC)=-18883.181 | | E(HARM)=0.000 E(CDIH)=19.817 E(NCS )=0.000 E(NOE )=90.747 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2722.325 E(kin)=8715.945 temperature=501.035 | | Etotal =-11438.269 grad(E)=34.389 E(BOND)=2663.925 E(ANGL)=2307.299 | | E(DIHE)=1856.014 E(IMPR)=202.042 E(VDW )=363.212 E(ELEC)=-18916.577 | | E(HARM)=0.000 E(CDIH)=18.944 E(NCS )=0.000 E(NOE )=66.872 | | 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)=42.516 E(kin)=42.073 temperature=2.419 | | Etotal =59.309 grad(E)=0.171 E(BOND)=44.909 E(ANGL)=40.955 | | E(DIHE)=8.147 E(IMPR)=7.221 E(VDW )=33.066 E(ELEC)=43.569 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=7.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2249.066 E(kin)=8709.136 temperature=500.644 | | Etotal =-10958.202 grad(E)=34.821 E(BOND)=2717.737 E(ANGL)=2356.561 | | E(DIHE)=1915.412 E(IMPR)=206.902 E(VDW )=531.020 E(ELEC)=-18778.069 | | E(HARM)=0.000 E(CDIH)=20.720 E(NCS )=0.000 E(NOE )=71.514 | | 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 1450 steps ----------------------- | E(kin)+E(total)=647.810 E(kin)=61.709 temperature=3.547 | | Etotal =637.410 grad(E)=0.727 E(BOND)=102.588 E(ANGL)=55.433 | | E(DIHE)=110.265 E(IMPR)=16.473 E(VDW )=117.663 E(ELEC)=394.155 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=11.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2825.905 E(kin)=8680.299 temperature=498.986 | | Etotal =-11506.204 grad(E)=34.505 E(BOND)=2657.712 E(ANGL)=2267.835 | | E(DIHE)=1865.043 E(IMPR)=200.263 E(VDW )=339.730 E(ELEC)=-18929.713 | | E(HARM)=0.000 E(CDIH)=20.570 E(NCS )=0.000 E(NOE )=72.356 | | 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)=-2824.858 E(kin)=8700.497 temperature=500.147 | | Etotal =-11525.355 grad(E)=34.342 E(BOND)=2656.531 E(ANGL)=2283.375 | | E(DIHE)=1844.727 E(IMPR)=196.359 E(VDW )=353.264 E(ELEC)=-18951.971 | | E(HARM)=0.000 E(CDIH)=18.598 E(NCS )=0.000 E(NOE )=73.763 | | 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)=32.766 E(kin)=40.971 temperature=2.355 | | Etotal =48.673 grad(E)=0.155 E(BOND)=35.553 E(ANGL)=34.341 | | E(DIHE)=13.054 E(IMPR)=9.206 E(VDW )=23.784 E(ELEC)=50.630 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=4.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2268.260 E(kin)=8708.848 temperature=500.627 | | Etotal =-10977.107 grad(E)=34.805 E(BOND)=2715.697 E(ANGL)=2354.121 | | E(DIHE)=1913.056 E(IMPR)=206.551 E(VDW )=525.095 E(ELEC)=-18783.865 | | E(HARM)=0.000 E(CDIH)=20.649 E(NCS )=0.000 E(NOE )=71.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=645.281 E(kin)=61.151 temperature=3.515 | | Etotal =634.974 grad(E)=0.721 E(BOND)=101.668 E(ANGL)=56.412 | | E(DIHE)=109.178 E(IMPR)=16.392 E(VDW )=120.084 E(ELEC)=388.895 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=11.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2605.048 E(kin)=8748.507 temperature=502.907 | | Etotal =-11353.554 grad(E)=34.358 E(BOND)=2669.282 E(ANGL)=2290.979 | | E(DIHE)=1842.989 E(IMPR)=186.284 E(VDW )=398.637 E(ELEC)=-18843.586 | | E(HARM)=0.000 E(CDIH)=18.277 E(NCS )=0.000 E(NOE )=83.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.307 E(kin)=8671.518 temperature=498.481 | | Etotal =-11420.826 grad(E)=34.452 E(BOND)=2655.917 E(ANGL)=2305.493 | | E(DIHE)=1840.568 E(IMPR)=188.925 E(VDW )=412.818 E(ELEC)=-18914.941 | | E(HARM)=0.000 E(CDIH)=19.253 E(NCS )=0.000 E(NOE )=71.140 | | 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)=71.110 E(kin)=44.721 temperature=2.571 | | Etotal =89.713 grad(E)=0.179 E(BOND)=44.905 E(ANGL)=36.426 | | E(DIHE)=12.598 E(IMPR)=4.095 E(VDW )=51.629 E(ELEC)=46.320 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=10.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2283.777 E(kin)=8707.644 temperature=500.558 | | Etotal =-10991.421 grad(E)=34.794 E(BOND)=2713.769 E(ANGL)=2352.552 | | E(DIHE)=1910.718 E(IMPR)=205.982 E(VDW )=521.473 E(ELEC)=-18788.094 | | E(HARM)=0.000 E(CDIH)=20.604 E(NCS )=0.000 E(NOE )=71.575 | | 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 1550 steps ----------------------- | E(kin)+E(total)=640.580 E(kin)=61.048 temperature=3.509 | | Etotal =629.755 grad(E)=0.712 E(BOND)=100.893 E(ANGL)=56.535 | | E(DIHE)=108.187 E(IMPR)=16.440 E(VDW )=120.143 E(ELEC)=383.361 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=11.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2719.502 E(kin)=8620.205 temperature=495.532 | | Etotal =-11339.706 grad(E)=34.808 E(BOND)=2706.753 E(ANGL)=2413.446 | | E(DIHE)=1826.370 E(IMPR)=215.907 E(VDW )=330.991 E(ELEC)=-18910.692 | | E(HARM)=0.000 E(CDIH)=10.549 E(NCS )=0.000 E(NOE )=66.968 | | 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)=-2668.984 E(kin)=8709.888 temperature=500.687 | | Etotal =-11378.872 grad(E)=34.636 E(BOND)=2681.171 E(ANGL)=2318.279 | | E(DIHE)=1836.375 E(IMPR)=210.711 E(VDW )=344.520 E(ELEC)=-18861.763 | | E(HARM)=0.000 E(CDIH)=18.668 E(NCS )=0.000 E(NOE )=73.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.615 E(kin)=40.632 temperature=2.336 | | Etotal =68.076 grad(E)=0.175 E(BOND)=33.241 E(ANGL)=39.914 | | E(DIHE)=8.254 E(IMPR)=7.094 E(VDW )=24.440 E(ELEC)=35.656 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=6.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2295.815 E(kin)=8707.714 temperature=500.562 | | Etotal =-11003.529 grad(E)=34.789 E(BOND)=2712.750 E(ANGL)=2351.481 | | E(DIHE)=1908.394 E(IMPR)=206.130 E(VDW )=515.943 E(ELEC)=-18790.396 | | E(HARM)=0.000 E(CDIH)=20.543 E(NCS )=0.000 E(NOE )=71.624 | | 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 1600 steps ----------------------- | E(kin)+E(total)=634.131 E(kin)=60.515 temperature=3.479 | | Etotal =623.608 grad(E)=0.702 E(BOND)=99.640 E(ANGL)=56.407 | | E(DIHE)=107.276 E(IMPR)=16.251 E(VDW )=122.270 E(ELEC)=377.594 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=10.916 | | 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 686681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2648.975 E(kin)=8689.253 temperature=499.501 | | Etotal =-11338.228 grad(E)=35.113 E(BOND)=2730.905 E(ANGL)=2338.670 | | E(DIHE)=1852.737 E(IMPR)=208.256 E(VDW )=422.531 E(ELEC)=-18974.208 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=69.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2664.363 E(kin)=8692.707 temperature=499.699 | | Etotal =-11357.070 grad(E)=34.626 E(BOND)=2677.671 E(ANGL)=2338.167 | | E(DIHE)=1840.297 E(IMPR)=211.054 E(VDW )=394.207 E(ELEC)=-18910.949 | | E(HARM)=0.000 E(CDIH)=20.643 E(NCS )=0.000 E(NOE )=71.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.051 E(kin)=38.379 temperature=2.206 | | Etotal =41.190 grad(E)=0.285 E(BOND)=41.796 E(ANGL)=34.701 | | E(DIHE)=8.119 E(IMPR)=5.092 E(VDW )=35.508 E(ELEC)=51.191 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=10.393 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2306.983 E(kin)=8707.259 temperature=500.536 | | Etotal =-11014.242 grad(E)=34.784 E(BOND)=2711.687 E(ANGL)=2351.078 | | E(DIHE)=1906.331 E(IMPR)=206.279 E(VDW )=512.254 E(ELEC)=-18794.049 | | E(HARM)=0.000 E(CDIH)=20.546 E(NCS )=0.000 E(NOE )=71.631 | | 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 1650 steps ----------------------- | E(kin)+E(total)=627.649 E(kin)=60.020 temperature=3.450 | | Etotal =617.112 grad(E)=0.694 E(BOND)=98.571 E(ANGL)=55.920 | | E(DIHE)=106.291 E(IMPR)=16.049 E(VDW )=122.354 E(ELEC)=372.509 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=10.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2463.286 E(kin)=8657.395 temperature=497.670 | | Etotal =-11120.681 grad(E)=35.168 E(BOND)=2716.150 E(ANGL)=2373.379 | | E(DIHE)=1854.339 E(IMPR)=207.700 E(VDW )=301.771 E(ELEC)=-18675.894 | | E(HARM)=0.000 E(CDIH)=26.756 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2562.589 E(kin)=8673.587 temperature=498.600 | | Etotal =-11236.176 grad(E)=34.712 E(BOND)=2688.580 E(ANGL)=2369.323 | | E(DIHE)=1862.271 E(IMPR)=198.833 E(VDW )=378.389 E(ELEC)=-18819.793 | | E(HARM)=0.000 E(CDIH)=21.097 E(NCS )=0.000 E(NOE )=65.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.093 E(kin)=48.557 temperature=2.791 | | Etotal =73.818 grad(E)=0.327 E(BOND)=32.371 E(ANGL)=39.831 | | E(DIHE)=9.583 E(IMPR)=6.725 E(VDW )=31.240 E(ELEC)=77.936 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=5.772 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2314.501 E(kin)=8706.269 temperature=500.479 | | Etotal =-11020.770 grad(E)=34.782 E(BOND)=2711.007 E(ANGL)=2351.615 | | E(DIHE)=1905.035 E(IMPR)=206.060 E(VDW )=508.317 E(ELEC)=-18794.806 | | E(HARM)=0.000 E(CDIH)=20.563 E(NCS )=0.000 E(NOE )=71.440 | | 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 1700 steps ----------------------- | E(kin)+E(total)=619.936 E(kin)=59.985 temperature=3.448 | | Etotal =609.256 grad(E)=0.686 E(BOND)=97.348 E(ANGL)=55.598 | | E(DIHE)=104.993 E(IMPR)=15.903 E(VDW )=122.762 E(ELEC)=367.260 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=10.841 | | 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 687297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2420.917 E(kin)=8745.877 temperature=502.756 | | Etotal =-11166.794 grad(E)=35.055 E(BOND)=2660.938 E(ANGL)=2406.013 | | E(DIHE)=1876.321 E(IMPR)=191.769 E(VDW )=221.879 E(ELEC)=-18605.950 | | E(HARM)=0.000 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=70.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2484.529 E(kin)=8694.752 temperature=499.817 | | Etotal =-11179.281 grad(E)=34.813 E(BOND)=2692.174 E(ANGL)=2331.935 | | E(DIHE)=1870.418 E(IMPR)=209.806 E(VDW )=256.483 E(ELEC)=-18634.173 | | E(HARM)=0.000 E(CDIH)=19.881 E(NCS )=0.000 E(NOE )=74.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.941 E(kin)=47.447 temperature=2.727 | | Etotal =68.051 grad(E)=0.192 E(BOND)=43.328 E(ANGL)=51.476 | | E(DIHE)=10.112 E(IMPR)=8.070 E(VDW )=20.261 E(ELEC)=47.115 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=9.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2319.359 E(kin)=8705.940 temperature=500.460 | | Etotal =-11025.298 grad(E)=34.783 E(BOND)=2710.469 E(ANGL)=2351.052 | | E(DIHE)=1904.046 E(IMPR)=206.167 E(VDW )=501.122 E(ELEC)=-18790.217 | | E(HARM)=0.000 E(CDIH)=20.543 E(NCS )=0.000 E(NOE )=71.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=611.733 E(kin)=59.694 temperature=3.431 | | Etotal =601.180 grad(E)=0.677 E(BOND)=96.277 E(ANGL)=55.582 | | E(DIHE)=103.657 E(IMPR)=15.746 E(VDW )=128.109 E(ELEC)=363.050 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=10.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2457.995 E(kin)=8707.276 temperature=500.537 | | Etotal =-11165.271 grad(E)=34.569 E(BOND)=2664.255 E(ANGL)=2368.633 | | E(DIHE)=1829.697 E(IMPR)=201.868 E(VDW )=497.773 E(ELEC)=-18822.343 | | E(HARM)=0.000 E(CDIH)=15.921 E(NCS )=0.000 E(NOE )=78.926 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2473.396 E(kin)=8700.250 temperature=500.133 | | Etotal =-11173.646 grad(E)=34.796 E(BOND)=2686.478 E(ANGL)=2402.774 | | E(DIHE)=1856.922 E(IMPR)=203.768 E(VDW )=325.832 E(ELEC)=-18738.598 | | E(HARM)=0.000 E(CDIH)=17.378 E(NCS )=0.000 E(NOE )=71.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.729 E(kin)=39.553 temperature=2.274 | | Etotal =42.666 grad(E)=0.140 E(BOND)=35.695 E(ANGL)=38.338 | | E(DIHE)=11.244 E(IMPR)=5.987 E(VDW )=80.336 E(ELEC)=65.610 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=7.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2323.638 E(kin)=8705.782 temperature=500.451 | | Etotal =-11029.419 grad(E)=34.783 E(BOND)=2709.803 E(ANGL)=2352.489 | | E(DIHE)=1902.737 E(IMPR)=206.101 E(VDW )=496.253 E(ELEC)=-18788.783 | | E(HARM)=0.000 E(CDIH)=20.455 E(NCS )=0.000 E(NOE )=71.526 | | 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 1800 steps ----------------------- | E(kin)+E(total)=603.724 E(kin)=59.234 temperature=3.405 | | Etotal =593.315 grad(E)=0.668 E(BOND)=95.199 E(ANGL)=55.826 | | E(DIHE)=102.517 E(IMPR)=15.563 E(VDW )=130.250 E(ELEC)=358.240 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=10.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2548.058 E(kin)=8603.281 temperature=494.559 | | Etotal =-11151.340 grad(E)=34.618 E(BOND)=2674.119 E(ANGL)=2385.220 | | E(DIHE)=1853.789 E(IMPR)=206.201 E(VDW )=385.693 E(ELEC)=-18773.969 | | E(HARM)=0.000 E(CDIH)=31.723 E(NCS )=0.000 E(NOE )=85.886 | | 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)=-2560.066 E(kin)=8706.609 temperature=500.499 | | Etotal =-11266.676 grad(E)=34.680 E(BOND)=2685.815 E(ANGL)=2352.077 | | E(DIHE)=1851.403 E(IMPR)=200.195 E(VDW )=428.459 E(ELEC)=-18888.831 | | E(HARM)=0.000 E(CDIH)=24.351 E(NCS )=0.000 E(NOE )=79.856 | | 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)=90.771 E(kin)=70.235 temperature=4.037 | | Etotal =103.535 grad(E)=0.241 E(BOND)=35.180 E(ANGL)=51.301 | | E(DIHE)=6.713 E(IMPR)=2.831 E(VDW )=35.174 E(ELEC)=47.714 | | E(HARM)=0.000 E(CDIH)=5.518 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2330.028 E(kin)=8705.804 temperature=500.452 | | Etotal =-11035.831 grad(E)=34.781 E(BOND)=2709.155 E(ANGL)=2352.478 | | E(DIHE)=1901.350 E(IMPR)=205.941 E(VDW )=494.421 E(ELEC)=-18791.487 | | E(HARM)=0.000 E(CDIH)=20.560 E(NCS )=0.000 E(NOE )=71.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=596.929 E(kin)=59.558 temperature=3.424 | | Etotal =586.752 grad(E)=0.660 E(BOND)=94.162 E(ANGL)=55.709 | | E(DIHE)=101.470 E(IMPR)=15.388 E(VDW )=129.077 E(ELEC)=353.825 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=10.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2497.232 E(kin)=8711.969 temperature=500.807 | | Etotal =-11209.202 grad(E)=34.465 E(BOND)=2622.357 E(ANGL)=2401.902 | | E(DIHE)=1832.308 E(IMPR)=200.468 E(VDW )=273.435 E(ELEC)=-18622.207 | | E(HARM)=0.000 E(CDIH)=18.038 E(NCS )=0.000 E(NOE )=64.498 | | 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)=-2509.893 E(kin)=8694.601 temperature=499.808 | | Etotal =-11204.494 grad(E)=34.675 E(BOND)=2674.500 E(ANGL)=2366.794 | | E(DIHE)=1851.605 E(IMPR)=202.567 E(VDW )=295.940 E(ELEC)=-18691.274 | | E(HARM)=0.000 E(CDIH)=24.847 E(NCS )=0.000 E(NOE )=70.526 | | 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)=20.260 E(kin)=39.579 temperature=2.275 | | Etotal =41.920 grad(E)=0.199 E(BOND)=34.304 E(ANGL)=38.288 | | E(DIHE)=10.079 E(IMPR)=5.881 E(VDW )=43.836 E(ELEC)=52.830 | | E(HARM)=0.000 E(CDIH)=5.726 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2334.761 E(kin)=8705.509 temperature=500.435 | | Etotal =-11040.270 grad(E)=34.778 E(BOND)=2708.243 E(ANGL)=2352.855 | | E(DIHE)=1900.040 E(IMPR)=205.852 E(VDW )=489.197 E(ELEC)=-18788.850 | | E(HARM)=0.000 E(CDIH)=20.673 E(NCS )=0.000 E(NOE )=71.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=589.735 E(kin)=59.146 temperature=3.400 | | Etotal =579.649 grad(E)=0.653 E(BOND)=93.246 E(ANGL)=55.368 | | E(DIHE)=100.456 E(IMPR)=15.224 E(VDW )=131.463 E(ELEC)=349.611 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=10.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2463.442 E(kin)=8731.440 temperature=501.926 | | Etotal =-11194.882 grad(E)=34.686 E(BOND)=2672.162 E(ANGL)=2430.561 | | E(DIHE)=1823.429 E(IMPR)=187.471 E(VDW )=369.032 E(ELEC)=-18797.929 | | E(HARM)=0.000 E(CDIH)=31.991 E(NCS )=0.000 E(NOE )=88.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2504.863 E(kin)=8695.320 temperature=499.850 | | Etotal =-11200.183 grad(E)=34.624 E(BOND)=2674.583 E(ANGL)=2365.136 | | E(DIHE)=1827.935 E(IMPR)=189.712 E(VDW )=357.804 E(ELEC)=-18713.498 | | E(HARM)=0.000 E(CDIH)=21.200 E(NCS )=0.000 E(NOE )=76.944 | | 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)=31.857 E(kin)=46.900 temperature=2.696 | | Etotal =56.379 grad(E)=0.302 E(BOND)=40.053 E(ANGL)=39.128 | | E(DIHE)=5.471 E(IMPR)=7.494 E(VDW )=40.180 E(ELEC)=70.507 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=11.234 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2339.122 E(kin)=8705.248 temperature=500.420 | | Etotal =-11044.370 grad(E)=34.774 E(BOND)=2707.380 E(ANGL)=2353.170 | | E(DIHE)=1898.192 E(IMPR)=205.438 E(VDW )=485.828 E(ELEC)=-18786.917 | | E(HARM)=0.000 E(CDIH)=20.687 E(NCS )=0.000 E(NOE )=71.853 | | 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 1950 steps ----------------------- | E(kin)+E(total)=582.768 E(kin)=58.886 temperature=3.385 | | Etotal =572.799 grad(E)=0.647 E(BOND)=92.419 E(ANGL)=55.046 | | E(DIHE)=99.816 E(IMPR)=15.290 E(VDW )=131.575 E(ELEC)=345.490 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=10.732 | | 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 690866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2621.081 E(kin)=8714.931 temperature=500.977 | | Etotal =-11336.012 grad(E)=34.019 E(BOND)=2635.955 E(ANGL)=2349.033 | | E(DIHE)=1828.454 E(IMPR)=188.993 E(VDW )=367.113 E(ELEC)=-18795.998 | | E(HARM)=0.000 E(CDIH)=21.834 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)=-2550.352 E(kin)=8714.876 temperature=500.974 | | Etotal =-11265.228 grad(E)=34.566 E(BOND)=2670.454 E(ANGL)=2353.887 | | E(DIHE)=1833.933 E(IMPR)=196.968 E(VDW )=338.255 E(ELEC)=-18748.247 | | E(HARM)=0.000 E(CDIH)=21.567 E(NCS )=0.000 E(NOE )=67.954 | | 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)=48.612 E(kin)=54.178 temperature=3.114 | | Etotal =65.786 grad(E)=0.228 E(BOND)=34.714 E(ANGL)=42.972 | | E(DIHE)=8.942 E(IMPR)=5.425 E(VDW )=18.852 E(ELEC)=42.029 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=9.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2344.403 E(kin)=8705.489 temperature=500.434 | | Etotal =-11049.892 grad(E)=34.769 E(BOND)=2706.456 E(ANGL)=2353.187 | | E(DIHE)=1896.585 E(IMPR)=205.227 E(VDW )=482.139 E(ELEC)=-18785.951 | | E(HARM)=0.000 E(CDIH)=20.709 E(NCS )=0.000 E(NOE )=71.755 | | 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 2000 steps ----------------------- | E(kin)+E(total)=576.433 E(kin)=58.792 temperature=3.380 | | Etotal =566.739 grad(E)=0.640 E(BOND)=91.603 E(ANGL)=54.777 | | E(DIHE)=99.080 E(IMPR)=15.179 E(VDW )=131.981 E(ELEC)=341.262 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=10.717 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5836 SELRPN: 0 atoms have been selected out of 5836 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.05639 -0.05539 0.00044 ang. mom. [amu A/ps] :-401830.04030 -59573.05490 92958.39424 kin. ener. [Kcal/mol] : 2.17866 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/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 14924 exclusions, 5050 interactions(1-4) and 9874 GB exclusions NBONDS: found 690999 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)=-1405.200 E(kin)=8620.246 temperature=495.534 | | Etotal =-10025.446 grad(E)=33.561 E(BOND)=2588.188 E(ANGL)=2412.799 | | E(DIHE)=3047.424 E(IMPR)=264.590 E(VDW )=367.113 E(ELEC)=-18795.998 | | E(HARM)=0.000 E(CDIH)=21.834 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 | ------------------------------------------------------------------------------- NBONDS: found 690966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1396.380 E(kin)=8774.560 temperature=504.405 | | Etotal =-10170.940 grad(E)=34.455 E(BOND)=2666.337 E(ANGL)=2316.175 | | E(DIHE)=2893.350 E(IMPR)=233.368 E(VDW )=324.709 E(ELEC)=-18712.518 | | E(HARM)=0.000 E(CDIH)=29.309 E(NCS )=0.000 E(NOE )=78.330 | | 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)=-1365.342 E(kin)=8703.524 temperature=500.321 | | Etotal =-10068.867 grad(E)=34.906 E(BOND)=2734.018 E(ANGL)=2383.050 | | E(DIHE)=2938.371 E(IMPR)=246.019 E(VDW )=333.131 E(ELEC)=-18797.251 | | E(HARM)=0.000 E(CDIH)=23.379 E(NCS )=0.000 E(NOE )=70.415 | | 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)=33.413 E(kin)=94.722 temperature=5.445 | | Etotal =98.798 grad(E)=0.590 E(BOND)=58.438 E(ANGL)=54.272 | | E(DIHE)=44.354 E(IMPR)=10.326 E(VDW )=25.057 E(ELEC)=41.521 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=7.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1441.304 E(kin)=8688.906 temperature=499.481 | | Etotal =-10130.209 grad(E)=34.572 E(BOND)=2732.482 E(ANGL)=2371.767 | | E(DIHE)=2895.057 E(IMPR)=237.522 E(VDW )=319.540 E(ELEC)=-18782.419 | | E(HARM)=0.000 E(CDIH)=25.658 E(NCS )=0.000 E(NOE )=70.183 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1351.378 E(kin)=8700.655 temperature=500.156 | | Etotal =-10052.033 grad(E)=34.962 E(BOND)=2740.719 E(ANGL)=2385.286 | | E(DIHE)=2898.101 E(IMPR)=226.605 E(VDW )=293.409 E(ELEC)=-18696.842 | | E(HARM)=0.000 E(CDIH)=22.274 E(NCS )=0.000 E(NOE )=78.415 | | 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)=41.710 E(kin)=67.264 temperature=3.867 | | Etotal =77.340 grad(E)=0.307 E(BOND)=51.330 E(ANGL)=47.402 | | E(DIHE)=11.320 E(IMPR)=6.297 E(VDW )=38.397 E(ELEC)=63.471 | | E(HARM)=0.000 E(CDIH)=6.140 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1358.360 E(kin)=8702.090 temperature=500.239 | | Etotal =-10060.450 grad(E)=34.934 E(BOND)=2737.368 E(ANGL)=2384.168 | | E(DIHE)=2918.236 E(IMPR)=236.312 E(VDW )=313.270 E(ELEC)=-18747.047 | | E(HARM)=0.000 E(CDIH)=22.826 E(NCS )=0.000 E(NOE )=74.415 | | 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 100 steps ----------------------- | E(kin)+E(total)=38.429 E(kin)=82.161 temperature=4.723 | | Etotal =89.119 grad(E)=0.471 E(BOND)=55.101 E(ANGL)=50.965 | | E(DIHE)=38.120 E(IMPR)=12.937 E(VDW )=38.021 E(ELEC)=73.462 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=8.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1400.758 E(kin)=8620.425 temperature=495.544 | | Etotal =-10021.182 grad(E)=35.465 E(BOND)=2764.781 E(ANGL)=2392.053 | | E(DIHE)=2871.652 E(IMPR)=246.525 E(VDW )=372.073 E(ELEC)=-18772.273 | | E(HARM)=0.000 E(CDIH)=29.380 E(NCS )=0.000 E(NOE )=74.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1412.250 E(kin)=8693.875 temperature=499.767 | | Etotal =-10106.125 grad(E)=35.005 E(BOND)=2749.457 E(ANGL)=2359.687 | | E(DIHE)=2895.080 E(IMPR)=240.553 E(VDW )=329.554 E(ELEC)=-18773.921 | | E(HARM)=0.000 E(CDIH)=20.769 E(NCS )=0.000 E(NOE )=72.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.594 E(kin)=54.144 temperature=3.112 | | Etotal =58.204 grad(E)=0.261 E(BOND)=40.185 E(ANGL)=37.709 | | E(DIHE)=15.568 E(IMPR)=6.399 E(VDW )=23.685 E(ELEC)=20.583 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=6.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1376.323 E(kin)=8699.352 temperature=500.081 | | Etotal =-10075.675 grad(E)=34.958 E(BOND)=2741.398 E(ANGL)=2376.007 | | E(DIHE)=2910.518 E(IMPR)=237.726 E(VDW )=318.698 E(ELEC)=-18756.005 | | E(HARM)=0.000 E(CDIH)=22.141 E(NCS )=0.000 E(NOE )=73.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=43.617 E(kin)=74.111 temperature=4.260 | | Etotal =82.992 grad(E)=0.415 E(BOND)=50.940 E(ANGL)=48.361 | | E(DIHE)=34.186 E(IMPR)=11.368 E(VDW )=34.780 E(ELEC)=62.446 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=7.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1394.814 E(kin)=8664.448 temperature=498.075 | | Etotal =-10059.262 grad(E)=35.052 E(BOND)=2696.101 E(ANGL)=2382.930 | | E(DIHE)=2887.253 E(IMPR)=238.926 E(VDW )=287.936 E(ELEC)=-18639.314 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=71.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1369.848 E(kin)=8697.371 temperature=499.968 | | Etotal =-10067.219 grad(E)=35.012 E(BOND)=2742.473 E(ANGL)=2381.053 | | E(DIHE)=2888.097 E(IMPR)=244.725 E(VDW )=282.374 E(ELEC)=-18702.624 | | E(HARM)=0.000 E(CDIH)=22.301 E(NCS )=0.000 E(NOE )=74.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.936 E(kin)=49.029 temperature=2.818 | | Etotal =60.813 grad(E)=0.277 E(BOND)=39.466 E(ANGL)=33.987 | | E(DIHE)=9.645 E(IMPR)=9.056 E(VDW )=59.374 E(ELEC)=40.508 | | E(HARM)=0.000 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=5.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1374.704 E(kin)=8698.856 temperature=500.053 | | Etotal =-10073.561 grad(E)=34.971 E(BOND)=2741.667 E(ANGL)=2377.269 | | E(DIHE)=2904.912 E(IMPR)=239.476 E(VDW )=309.617 E(ELEC)=-18742.660 | | E(HARM)=0.000 E(CDIH)=22.181 E(NCS )=0.000 E(NOE )=73.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=42.818 E(kin)=68.710 temperature=3.950 | | Etotal =78.126 grad(E)=0.385 E(BOND)=48.330 E(ANGL)=45.251 | | E(DIHE)=31.528 E(IMPR)=11.252 E(VDW )=45.121 E(ELEC)=62.203 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=7.445 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.02226 0.08620 0.00794 ang. mom. [amu A/ps] : 182001.95982 197418.92164-124617.13465 kin. ener. [Kcal/mol] : 2.78566 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1679.847 E(kin)=8271.465 temperature=475.484 | | Etotal =-9951.312 grad(E)=34.559 E(BOND)=2643.844 E(ANGL)=2447.566 | | E(DIHE)=2887.253 E(IMPR)=334.496 E(VDW )=287.936 E(ELEC)=-18639.314 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=71.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1967.703 E(kin)=8200.558 temperature=471.408 | | Etotal =-10168.262 grad(E)=34.564 E(BOND)=2654.973 E(ANGL)=2335.579 | | E(DIHE)=2905.849 E(IMPR)=285.433 E(VDW )=290.948 E(ELEC)=-18729.022 | | E(HARM)=0.000 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=73.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1885.929 E(kin)=8297.525 temperature=476.982 | | Etotal =-10183.454 grad(E)=34.379 E(BOND)=2670.757 E(ANGL)=2300.821 | | E(DIHE)=2893.185 E(IMPR)=284.987 E(VDW )=268.541 E(ELEC)=-18696.076 | | E(HARM)=0.000 E(CDIH)=20.494 E(NCS )=0.000 E(NOE )=73.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.996 E(kin)=46.928 temperature=2.698 | | Etotal =87.025 grad(E)=0.176 E(BOND)=43.566 E(ANGL)=32.417 | | E(DIHE)=10.234 E(IMPR)=12.440 E(VDW )=27.693 E(ELEC)=29.499 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=13.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2260.472 E(kin)=8359.219 temperature=480.529 | | Etotal =-10619.690 grad(E)=33.794 E(BOND)=2587.327 E(ANGL)=2246.293 | | E(DIHE)=2885.718 E(IMPR)=277.757 E(VDW )=397.878 E(ELEC)=-19095.887 | | E(HARM)=0.000 E(CDIH)=20.580 E(NCS )=0.000 E(NOE )=60.644 | | 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)=-2108.059 E(kin)=8302.122 temperature=477.247 | | Etotal =-10410.180 grad(E)=34.137 E(BOND)=2643.184 E(ANGL)=2284.157 | | E(DIHE)=2886.809 E(IMPR)=277.237 E(VDW )=351.439 E(ELEC)=-18943.832 | | E(HARM)=0.000 E(CDIH)=18.597 E(NCS )=0.000 E(NOE )=72.229 | | 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)=103.602 E(kin)=38.700 temperature=2.225 | | Etotal =111.967 grad(E)=0.264 E(BOND)=47.752 E(ANGL)=38.750 | | E(DIHE)=8.408 E(IMPR)=9.248 E(VDW )=33.431 E(ELEC)=97.422 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=7.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1996.994 E(kin)=8299.823 temperature=477.115 | | Etotal =-10296.817 grad(E)=34.258 E(BOND)=2656.970 E(ANGL)=2292.489 | | E(DIHE)=2889.997 E(IMPR)=281.112 E(VDW )=309.990 E(ELEC)=-18819.954 | | E(HARM)=0.000 E(CDIH)=19.545 E(NCS )=0.000 E(NOE )=73.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.019 E(kin)=43.073 temperature=2.476 | | Etotal =151.348 grad(E)=0.255 E(BOND)=47.741 E(ANGL)=36.683 | | E(DIHE)=9.893 E(IMPR)=11.626 E(VDW )=51.578 E(ELEC)=143.270 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=10.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2263.900 E(kin)=8216.835 temperature=472.344 | | Etotal =-10480.735 grad(E)=33.762 E(BOND)=2640.132 E(ANGL)=2257.895 | | E(DIHE)=2894.586 E(IMPR)=254.856 E(VDW )=398.320 E(ELEC)=-19020.332 | | E(HARM)=0.000 E(CDIH)=18.878 E(NCS )=0.000 E(NOE )=74.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.229 E(kin)=8259.436 temperature=474.793 | | Etotal =-10522.666 grad(E)=34.002 E(BOND)=2628.067 E(ANGL)=2271.734 | | E(DIHE)=2878.012 E(IMPR)=264.896 E(VDW )=380.243 E(ELEC)=-19037.651 | | E(HARM)=0.000 E(CDIH)=19.998 E(NCS )=0.000 E(NOE )=72.034 | | 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)=20.226 E(kin)=42.174 temperature=2.424 | | Etotal =43.922 grad(E)=0.207 E(BOND)=30.424 E(ANGL)=43.586 | | E(DIHE)=8.498 E(IMPR)=10.486 E(VDW )=15.369 E(ELEC)=36.489 | | E(HARM)=0.000 E(CDIH)=4.073 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2085.739 E(kin)=8286.361 temperature=476.341 | | Etotal =-10372.100 grad(E)=34.173 E(BOND)=2647.336 E(ANGL)=2285.571 | | E(DIHE)=2886.002 E(IMPR)=275.707 E(VDW )=333.408 E(ELEC)=-18892.519 | | E(HARM)=0.000 E(CDIH)=19.696 E(NCS )=0.000 E(NOE )=72.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.902 E(kin)=46.821 temperature=2.691 | | Etotal =165.072 grad(E)=0.268 E(BOND)=44.874 E(ANGL)=40.324 | | E(DIHE)=11.011 E(IMPR)=13.609 E(VDW )=54.305 E(ELEC)=157.034 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=10.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2311.212 E(kin)=8315.178 temperature=477.997 | | Etotal =-10626.390 grad(E)=33.858 E(BOND)=2593.922 E(ANGL)=2276.024 | | E(DIHE)=2903.773 E(IMPR)=249.886 E(VDW )=380.929 E(ELEC)=-19140.679 | | E(HARM)=0.000 E(CDIH)=29.113 E(NCS )=0.000 E(NOE )=80.642 | | 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)=-2235.312 E(kin)=8272.126 temperature=475.522 | | Etotal =-10507.438 grad(E)=34.016 E(BOND)=2631.697 E(ANGL)=2250.009 | | E(DIHE)=2894.536 E(IMPR)=265.525 E(VDW )=396.358 E(ELEC)=-19039.123 | | E(HARM)=0.000 E(CDIH)=18.987 E(NCS )=0.000 E(NOE )=74.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.891 E(kin)=43.016 temperature=2.473 | | Etotal =58.882 grad(E)=0.190 E(BOND)=38.119 E(ANGL)=45.080 | | E(DIHE)=13.707 E(IMPR)=9.954 E(VDW )=31.551 E(ELEC)=37.741 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=7.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2123.132 E(kin)=8282.802 temperature=476.136 | | Etotal =-10405.934 grad(E)=34.133 E(BOND)=2643.426 E(ANGL)=2276.680 | | E(DIHE)=2888.135 E(IMPR)=273.161 E(VDW )=349.145 E(ELEC)=-18929.170 | | E(HARM)=0.000 E(CDIH)=19.519 E(NCS )=0.000 E(NOE )=73.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.140 E(kin)=46.311 temperature=2.662 | | Etotal =157.282 grad(E)=0.260 E(BOND)=43.810 E(ANGL)=44.325 | | E(DIHE)=12.311 E(IMPR)=13.532 E(VDW )=56.601 E(ELEC)=151.264 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=10.262 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.05248 0.00319 0.00056 ang. mom. [amu A/ps] : -83906.88099-440723.03371 128703.82782 kin. ener. [Kcal/mol] : 0.96388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2653.501 E(kin)=7857.191 temperature=451.670 | | Etotal =-10510.692 grad(E)=33.459 E(BOND)=2548.130 E(ANGL)=2337.560 | | E(DIHE)=2903.773 E(IMPR)=349.840 E(VDW )=380.929 E(ELEC)=-19140.679 | | E(HARM)=0.000 E(CDIH)=29.113 E(NCS )=0.000 E(NOE )=80.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2985.598 E(kin)=7923.751 temperature=455.496 | | Etotal =-10909.348 grad(E)=33.063 E(BOND)=2488.137 E(ANGL)=2201.058 | | E(DIHE)=2895.056 E(IMPR)=296.649 E(VDW )=344.202 E(ELEC)=-19214.720 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=68.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2858.565 E(kin)=7870.828 temperature=452.454 | | Etotal =-10729.392 grad(E)=33.488 E(BOND)=2556.621 E(ANGL)=2215.019 | | E(DIHE)=2885.134 E(IMPR)=306.489 E(VDW )=343.143 E(ELEC)=-19125.711 | | E(HARM)=0.000 E(CDIH)=17.261 E(NCS )=0.000 E(NOE )=72.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.220 E(kin)=50.867 temperature=2.924 | | Etotal =105.676 grad(E)=0.246 E(BOND)=48.540 E(ANGL)=41.331 | | E(DIHE)=7.725 E(IMPR)=14.520 E(VDW )=28.487 E(ELEC)=62.308 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=6.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3207.825 E(kin)=7833.199 temperature=450.291 | | Etotal =-11041.024 grad(E)=33.317 E(BOND)=2494.283 E(ANGL)=2187.024 | | E(DIHE)=2888.578 E(IMPR)=306.031 E(VDW )=372.046 E(ELEC)=-19354.858 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=58.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3100.190 E(kin)=7854.946 temperature=451.541 | | Etotal =-10955.135 grad(E)=33.206 E(BOND)=2521.945 E(ANGL)=2167.596 | | E(DIHE)=2879.454 E(IMPR)=300.565 E(VDW )=351.332 E(ELEC)=-19268.091 | | E(HARM)=0.000 E(CDIH)=17.080 E(NCS )=0.000 E(NOE )=74.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.089 E(kin)=42.039 temperature=2.417 | | Etotal =71.496 grad(E)=0.200 E(BOND)=36.413 E(ANGL)=27.625 | | E(DIHE)=13.267 E(IMPR)=13.245 E(VDW )=28.983 E(ELEC)=63.972 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=6.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2979.377 E(kin)=7862.887 temperature=451.997 | | Etotal =-10842.264 grad(E)=33.347 E(BOND)=2539.283 E(ANGL)=2191.308 | | E(DIHE)=2882.294 E(IMPR)=303.527 E(VDW )=347.238 E(ELEC)=-19196.901 | | E(HARM)=0.000 E(CDIH)=17.171 E(NCS )=0.000 E(NOE )=73.818 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.892 E(kin)=47.333 temperature=2.721 | | Etotal =144.497 grad(E)=0.265 E(BOND)=46.278 E(ANGL)=42.402 | | E(DIHE)=11.221 E(IMPR)=14.209 E(VDW )=29.026 E(ELEC)=95.160 | | E(HARM)=0.000 E(CDIH)=4.249 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 | ------------------------------------------------------------------------------- NBONDS: found 692674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3300.775 E(kin)=7794.406 temperature=448.061 | | Etotal =-11095.181 grad(E)=32.770 E(BOND)=2452.997 E(ANGL)=2085.897 | | E(DIHE)=2881.156 E(IMPR)=285.915 E(VDW )=365.819 E(ELEC)=-19264.543 | | E(HARM)=0.000 E(CDIH)=18.803 E(NCS )=0.000 E(NOE )=78.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3271.209 E(kin)=7836.866 temperature=450.502 | | Etotal =-11108.075 grad(E)=33.029 E(BOND)=2508.293 E(ANGL)=2133.736 | | E(DIHE)=2879.152 E(IMPR)=289.436 E(VDW )=404.733 E(ELEC)=-19403.631 | | E(HARM)=0.000 E(CDIH)=16.234 E(NCS )=0.000 E(NOE )=63.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.243 E(kin)=39.146 temperature=2.250 | | Etotal =45.919 grad(E)=0.173 E(BOND)=30.949 E(ANGL)=36.524 | | E(DIHE)=10.805 E(IMPR)=10.725 E(VDW )=31.433 E(ELEC)=58.352 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=13.741 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3076.655 E(kin)=7854.213 temperature=451.499 | | Etotal =-10930.868 grad(E)=33.241 E(BOND)=2528.953 E(ANGL)=2172.117 | | E(DIHE)=2881.247 E(IMPR)=298.830 E(VDW )=366.403 E(ELEC)=-19265.811 | | E(HARM)=0.000 E(CDIH)=16.859 E(NCS )=0.000 E(NOE )=70.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.189 E(kin)=46.421 temperature=2.668 | | Etotal =174.137 grad(E)=0.281 E(BOND)=44.277 E(ANGL)=48.784 | | E(DIHE)=11.182 E(IMPR)=14.733 E(VDW )=40.319 E(ELEC)=129.109 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=10.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3285.433 E(kin)=7856.836 temperature=451.649 | | Etotal =-11142.269 grad(E)=32.590 E(BOND)=2460.555 E(ANGL)=2121.771 | | E(DIHE)=2890.819 E(IMPR)=299.622 E(VDW )=452.510 E(ELEC)=-19457.954 | | E(HARM)=0.000 E(CDIH)=27.886 E(NCS )=0.000 E(NOE )=62.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3286.446 E(kin)=7827.106 temperature=449.940 | | Etotal =-11113.553 grad(E)=33.010 E(BOND)=2502.965 E(ANGL)=2138.171 | | E(DIHE)=2868.679 E(IMPR)=303.047 E(VDW )=376.348 E(ELEC)=-19393.897 | | E(HARM)=0.000 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=71.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.281 E(kin)=38.951 temperature=2.239 | | Etotal =40.899 grad(E)=0.241 E(BOND)=37.034 E(ANGL)=29.514 | | E(DIHE)=10.794 E(IMPR)=10.790 E(VDW )=21.939 E(ELEC)=45.542 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=10.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3129.102 E(kin)=7847.436 temperature=451.109 | | Etotal =-10976.539 grad(E)=33.183 E(BOND)=2522.456 E(ANGL)=2163.631 | | E(DIHE)=2878.105 E(IMPR)=299.884 E(VDW )=368.889 E(ELEC)=-19297.832 | | E(HARM)=0.000 E(CDIH)=17.472 E(NCS )=0.000 E(NOE )=70.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.499 E(kin)=46.187 temperature=2.655 | | Etotal =171.518 grad(E)=0.290 E(BOND)=44.044 E(ANGL)=47.103 | | E(DIHE)=12.350 E(IMPR)=13.973 E(VDW )=36.852 E(ELEC)=126.872 | | E(HARM)=0.000 E(CDIH)=4.264 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.04808 0.03772 0.07840 ang. mom. [amu A/ps] : 149974.86808-109096.24513-241963.36129 kin. ener. [Kcal/mol] : 3.44564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3560.418 E(kin)=7449.914 temperature=428.258 | | Etotal =-11010.333 grad(E)=32.253 E(BOND)=2415.185 E(ANGL)=2179.229 | | E(DIHE)=2890.819 E(IMPR)=419.470 E(VDW )=452.510 E(ELEC)=-19457.954 | | E(HARM)=0.000 E(CDIH)=27.886 E(NCS )=0.000 E(NOE )=62.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4001.855 E(kin)=7443.933 temperature=427.914 | | Etotal =-11445.788 grad(E)=32.256 E(BOND)=2377.915 E(ANGL)=2026.500 | | E(DIHE)=2894.869 E(IMPR)=310.178 E(VDW )=392.386 E(ELEC)=-19555.775 | | E(HARM)=0.000 E(CDIH)=17.051 E(NCS )=0.000 E(NOE )=91.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3786.226 E(kin)=7448.260 temperature=428.163 | | Etotal =-11234.486 grad(E)=32.416 E(BOND)=2438.914 E(ANGL)=2076.372 | | E(DIHE)=2883.766 E(IMPR)=353.104 E(VDW )=416.141 E(ELEC)=-19497.846 | | E(HARM)=0.000 E(CDIH)=19.847 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.671 E(kin)=41.396 temperature=2.380 | | Etotal =138.196 grad(E)=0.305 E(BOND)=38.465 E(ANGL)=59.685 | | E(DIHE)=6.639 E(IMPR)=24.965 E(VDW )=50.548 E(ELEC)=34.263 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=9.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4100.348 E(kin)=7424.367 temperature=426.789 | | Etotal =-11524.715 grad(E)=32.240 E(BOND)=2414.861 E(ANGL)=2026.574 | | E(DIHE)=2890.187 E(IMPR)=322.959 E(VDW )=418.018 E(ELEC)=-19671.194 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=59.882 | | 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)=-4093.613 E(kin)=7405.805 temperature=425.722 | | Etotal =-11499.418 grad(E)=32.062 E(BOND)=2406.482 E(ANGL)=2023.779 | | E(DIHE)=2888.051 E(IMPR)=313.398 E(VDW )=417.563 E(ELEC)=-19635.083 | | E(HARM)=0.000 E(CDIH)=16.869 E(NCS )=0.000 E(NOE )=69.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.264 E(kin)=42.140 temperature=2.422 | | Etotal =41.215 grad(E)=0.273 E(BOND)=24.807 E(ANGL)=34.100 | | E(DIHE)=9.755 E(IMPR)=7.767 E(VDW )=15.975 E(ELEC)=33.833 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=9.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3939.920 E(kin)=7427.033 temperature=426.942 | | Etotal =-11366.952 grad(E)=32.239 E(BOND)=2422.698 E(ANGL)=2050.075 | | E(DIHE)=2885.908 E(IMPR)=333.251 E(VDW )=416.852 E(ELEC)=-19566.464 | | E(HARM)=0.000 E(CDIH)=18.358 E(NCS )=0.000 E(NOE )=72.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.436 E(kin)=46.854 temperature=2.693 | | Etotal =167.170 grad(E)=0.339 E(BOND)=36.200 E(ANGL)=55.263 | | E(DIHE)=8.614 E(IMPR)=27.128 E(VDW )=37.492 E(ELEC)=76.601 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=10.198 | | 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 698370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4138.049 E(kin)=7424.939 temperature=426.822 | | Etotal =-11562.987 grad(E)=32.246 E(BOND)=2396.326 E(ANGL)=2018.796 | | E(DIHE)=2880.591 E(IMPR)=334.870 E(VDW )=387.924 E(ELEC)=-19686.887 | | E(HARM)=0.000 E(CDIH)=18.419 E(NCS )=0.000 E(NOE )=86.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4104.368 E(kin)=7398.024 temperature=425.275 | | Etotal =-11502.392 grad(E)=32.050 E(BOND)=2401.171 E(ANGL)=2060.986 | | E(DIHE)=2883.352 E(IMPR)=328.046 E(VDW )=406.718 E(ELEC)=-19669.632 | | E(HARM)=0.000 E(CDIH)=15.807 E(NCS )=0.000 E(NOE )=71.161 | | 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)=19.944 E(kin)=38.708 temperature=2.225 | | Etotal =44.323 grad(E)=0.210 E(BOND)=32.689 E(ANGL)=46.331 | | E(DIHE)=10.693 E(IMPR)=7.434 E(VDW )=15.388 E(ELEC)=29.888 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=6.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3994.736 E(kin)=7417.363 temperature=426.386 | | Etotal =-11412.099 grad(E)=32.176 E(BOND)=2415.523 E(ANGL)=2053.712 | | E(DIHE)=2885.056 E(IMPR)=331.516 E(VDW )=413.474 E(ELEC)=-19600.854 | | E(HARM)=0.000 E(CDIH)=17.508 E(NCS )=0.000 E(NOE )=71.966 | | 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)=168.318 E(kin)=46.368 temperature=2.665 | | Etotal =152.846 grad(E)=0.315 E(BOND)=36.508 E(ANGL)=52.707 | | E(DIHE)=9.436 E(IMPR)=22.695 E(VDW )=32.231 E(ELEC)=81.085 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=9.235 | | 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 699697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4246.355 E(kin)=7437.495 temperature=427.544 | | Etotal =-11683.850 grad(E)=31.658 E(BOND)=2333.857 E(ANGL)=1996.826 | | E(DIHE)=2863.299 E(IMPR)=313.096 E(VDW )=534.818 E(ELEC)=-19800.439 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=64.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4251.206 E(kin)=7406.016 temperature=425.734 | | Etotal =-11657.222 grad(E)=31.864 E(BOND)=2384.242 E(ANGL)=2007.418 | | E(DIHE)=2882.800 E(IMPR)=314.284 E(VDW )=428.283 E(ELEC)=-19760.265 | | E(HARM)=0.000 E(CDIH)=12.611 E(NCS )=0.000 E(NOE )=73.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.557 E(kin)=40.965 temperature=2.355 | | Etotal =36.238 grad(E)=0.177 E(BOND)=34.270 E(ANGL)=24.883 | | E(DIHE)=11.817 E(IMPR)=8.651 E(VDW )=41.488 E(ELEC)=38.746 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=11.805 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4058.853 E(kin)=7414.526 temperature=426.223 | | Etotal =-11473.380 grad(E)=32.098 E(BOND)=2407.703 E(ANGL)=2042.139 | | E(DIHE)=2884.492 E(IMPR)=327.208 E(VDW )=417.176 E(ELEC)=-19640.706 | | E(HARM)=0.000 E(CDIH)=16.284 E(NCS )=0.000 E(NOE )=72.325 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.065 E(kin)=45.345 temperature=2.607 | | Etotal =170.633 grad(E)=0.317 E(BOND)=38.427 E(ANGL)=51.382 | | E(DIHE)=10.131 E(IMPR)=21.463 E(VDW )=35.364 E(ELEC)=100.355 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=9.959 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.00197 -0.04856 0.01669 ang. mom. [amu A/ps] : -61890.68744 36011.76002 93007.78046 kin. ener. [Kcal/mol] : 0.92090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4645.431 E(kin)=6896.144 temperature=396.424 | | Etotal =-11541.576 grad(E)=31.451 E(BOND)=2294.326 E(ANGL)=2053.392 | | E(DIHE)=2863.299 E(IMPR)=438.335 E(VDW )=534.818 E(ELEC)=-19800.439 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=64.620 | | 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 701586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5138.419 E(kin)=7013.306 temperature=403.159 | | Etotal =-12151.726 grad(E)=30.986 E(BOND)=2290.406 E(ANGL)=1864.766 | | E(DIHE)=2869.070 E(IMPR)=334.923 E(VDW )=532.692 E(ELEC)=-20137.403 | | E(HARM)=0.000 E(CDIH)=17.053 E(NCS )=0.000 E(NOE )=76.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4903.294 E(kin)=7021.871 temperature=403.652 | | Etotal =-11925.165 grad(E)=31.282 E(BOND)=2333.510 E(ANGL)=1899.685 | | E(DIHE)=2871.159 E(IMPR)=347.627 E(VDW )=515.720 E(ELEC)=-19980.128 | | E(HARM)=0.000 E(CDIH)=13.778 E(NCS )=0.000 E(NOE )=73.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.788 E(kin)=53.865 temperature=3.096 | | Etotal =174.749 grad(E)=0.311 E(BOND)=41.364 E(ANGL)=45.570 | | E(DIHE)=10.132 E(IMPR)=24.452 E(VDW )=16.411 E(ELEC)=93.301 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=6.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5209.118 E(kin)=6991.317 temperature=401.895 | | Etotal =-12200.436 grad(E)=30.832 E(BOND)=2257.719 E(ANGL)=1832.011 | | E(DIHE)=2876.453 E(IMPR)=327.936 E(VDW )=563.084 E(ELEC)=-20139.868 | | E(HARM)=0.000 E(CDIH)=17.046 E(NCS )=0.000 E(NOE )=65.183 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5190.544 E(kin)=6966.738 temperature=400.482 | | Etotal =-12157.281 grad(E)=30.924 E(BOND)=2296.086 E(ANGL)=1885.865 | | E(DIHE)=2865.077 E(IMPR)=337.243 E(VDW )=497.809 E(ELEC)=-20123.730 | | E(HARM)=0.000 E(CDIH)=13.777 E(NCS )=0.000 E(NOE )=70.590 | | 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)=21.606 E(kin)=40.592 temperature=2.333 | | Etotal =42.134 grad(E)=0.223 E(BOND)=32.364 E(ANGL)=32.256 | | E(DIHE)=5.656 E(IMPR)=10.730 E(VDW )=40.183 E(ELEC)=30.195 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5046.919 E(kin)=6994.304 temperature=402.067 | | Etotal =-12041.223 grad(E)=31.103 E(BOND)=2314.798 E(ANGL)=1892.775 | | E(DIHE)=2868.118 E(IMPR)=342.435 E(VDW )=506.765 E(ELEC)=-20051.929 | | E(HARM)=0.000 E(CDIH)=13.778 E(NCS )=0.000 E(NOE )=72.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.558 E(kin)=55.086 temperature=3.167 | | Etotal =172.121 grad(E)=0.325 E(BOND)=41.585 E(ANGL)=40.078 | | E(DIHE)=8.751 E(IMPR)=19.583 E(VDW )=31.972 E(ELEC)=99.819 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5220.197 E(kin)=6992.445 temperature=401.960 | | Etotal =-12212.641 grad(E)=30.673 E(BOND)=2192.902 E(ANGL)=1862.098 | | E(DIHE)=2892.620 E(IMPR)=318.369 E(VDW )=588.663 E(ELEC)=-20155.875 | | E(HARM)=0.000 E(CDIH)=20.224 E(NCS )=0.000 E(NOE )=68.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5236.220 E(kin)=6959.386 temperature=400.060 | | Etotal =-12195.606 grad(E)=30.835 E(BOND)=2290.732 E(ANGL)=1872.937 | | E(DIHE)=2879.928 E(IMPR)=319.600 E(VDW )=569.222 E(ELEC)=-20214.810 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=71.507 | | 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)=23.516 E(kin)=42.302 temperature=2.432 | | Etotal =45.237 grad(E)=0.221 E(BOND)=33.626 E(ANGL)=28.214 | | E(DIHE)=9.985 E(IMPR)=6.743 E(VDW )=39.149 E(ELEC)=37.394 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5110.019 E(kin)=6982.665 temperature=401.398 | | Etotal =-12092.684 grad(E)=31.013 E(BOND)=2306.776 E(ANGL)=1886.162 | | E(DIHE)=2872.055 E(IMPR)=334.823 E(VDW )=527.584 E(ELEC)=-20106.223 | | E(HARM)=0.000 E(CDIH)=14.278 E(NCS )=0.000 E(NOE )=71.860 | | 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 150 steps ----------------------- | E(kin)+E(total)=179.877 E(kin)=53.763 temperature=3.091 | | Etotal =160.403 grad(E)=0.320 E(BOND)=40.725 E(ANGL)=37.731 | | E(DIHE)=10.737 E(IMPR)=19.664 E(VDW )=45.379 E(ELEC)=114.036 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5319.197 E(kin)=7009.852 temperature=402.961 | | Etotal =-12329.048 grad(E)=30.342 E(BOND)=2270.531 E(ANGL)=1814.134 | | E(DIHE)=2874.641 E(IMPR)=321.858 E(VDW )=611.179 E(ELEC)=-20308.760 | | E(HARM)=0.000 E(CDIH)=20.151 E(NCS )=0.000 E(NOE )=67.219 | | 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)=-5295.111 E(kin)=6970.399 temperature=400.693 | | Etotal =-12265.510 grad(E)=30.753 E(BOND)=2286.072 E(ANGL)=1851.543 | | E(DIHE)=2873.994 E(IMPR)=324.268 E(VDW )=515.082 E(ELEC)=-20197.569 | | E(HARM)=0.000 E(CDIH)=17.526 E(NCS )=0.000 E(NOE )=63.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.446 E(kin)=43.854 temperature=2.521 | | Etotal =57.910 grad(E)=0.282 E(BOND)=38.844 E(ANGL)=40.771 | | E(DIHE)=7.208 E(IMPR)=11.560 E(VDW )=51.001 E(ELEC)=73.259 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=4.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5156.292 E(kin)=6979.598 temperature=401.222 | | Etotal =-12135.891 grad(E)=30.948 E(BOND)=2301.600 E(ANGL)=1877.508 | | E(DIHE)=2872.540 E(IMPR)=332.184 E(VDW )=524.458 E(ELEC)=-20129.059 | | E(HARM)=0.000 E(CDIH)=15.090 E(NCS )=0.000 E(NOE )=69.789 | | 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)=176.719 E(kin)=51.738 temperature=2.974 | | Etotal =160.423 grad(E)=0.331 E(BOND)=41.249 E(ANGL)=41.328 | | E(DIHE)=10.008 E(IMPR)=18.556 E(VDW )=47.159 E(ELEC)=112.514 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=6.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.02174 -0.03982 0.00634 ang. mom. [amu A/ps] : 45196.36614 208163.64222 -35096.99752 kin. ener. [Kcal/mol] : 0.73177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5515.469 E(kin)=6669.850 temperature=383.416 | | Etotal =-12185.319 grad(E)=30.185 E(BOND)=2231.896 E(ANGL)=1867.754 | | E(DIHE)=2874.641 E(IMPR)=450.601 E(VDW )=611.179 E(ELEC)=-20308.760 | | E(HARM)=0.000 E(CDIH)=20.151 E(NCS )=0.000 E(NOE )=67.219 | | 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 706896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6100.522 E(kin)=6528.439 temperature=375.287 | | Etotal =-12628.961 grad(E)=29.797 E(BOND)=2239.448 E(ANGL)=1776.092 | | E(DIHE)=2878.502 E(IMPR)=311.241 E(VDW )=511.409 E(ELEC)=-20429.921 | | E(HARM)=0.000 E(CDIH)=17.194 E(NCS )=0.000 E(NOE )=67.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5890.279 E(kin)=6592.509 temperature=378.970 | | Etotal =-12482.787 grad(E)=30.302 E(BOND)=2261.962 E(ANGL)=1794.412 | | E(DIHE)=2865.255 E(IMPR)=344.342 E(VDW )=541.635 E(ELEC)=-20376.202 | | E(HARM)=0.000 E(CDIH)=19.333 E(NCS )=0.000 E(NOE )=66.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.098 E(kin)=53.458 temperature=3.073 | | Etotal =163.150 grad(E)=0.318 E(BOND)=44.540 E(ANGL)=51.301 | | E(DIHE)=5.874 E(IMPR)=31.425 E(VDW )=42.216 E(ELEC)=37.205 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=7.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6164.405 E(kin)=6509.547 temperature=374.201 | | Etotal =-12673.952 grad(E)=30.015 E(BOND)=2236.950 E(ANGL)=1783.636 | | E(DIHE)=2865.506 E(IMPR)=323.054 E(VDW )=599.447 E(ELEC)=-20557.591 | | E(HARM)=0.000 E(CDIH)=10.927 E(NCS )=0.000 E(NOE )=64.119 | | 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)=-6111.835 E(kin)=6532.433 temperature=375.516 | | Etotal =-12644.268 grad(E)=30.002 E(BOND)=2235.385 E(ANGL)=1752.436 | | E(DIHE)=2875.753 E(IMPR)=311.573 E(VDW )=573.508 E(ELEC)=-20474.821 | | E(HARM)=0.000 E(CDIH)=14.907 E(NCS )=0.000 E(NOE )=66.991 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.291 E(kin)=40.076 temperature=2.304 | | Etotal =56.570 grad(E)=0.216 E(BOND)=34.307 E(ANGL)=31.750 | | E(DIHE)=9.154 E(IMPR)=12.254 E(VDW )=30.304 E(ELEC)=71.104 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=5.228 | | 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)=-6001.057 E(kin)=6562.471 temperature=377.243 | | Etotal =-12563.528 grad(E)=30.152 E(BOND)=2248.674 E(ANGL)=1773.424 | | E(DIHE)=2870.504 E(IMPR)=327.957 E(VDW )=557.572 E(ELEC)=-20425.512 | | E(HARM)=0.000 E(CDIH)=17.120 E(NCS )=0.000 E(NOE )=66.734 | | 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 100 steps ----------------------- | E(kin)+E(total)=177.467 E(kin)=55.984 temperature=3.218 | | Etotal =146.383 grad(E)=0.310 E(BOND)=41.917 E(ANGL)=47.544 | | E(DIHE)=9.311 E(IMPR)=28.936 E(VDW )=40.053 E(ELEC)=75.176 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=6.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6186.846 E(kin)=6591.113 temperature=378.890 | | Etotal =-12777.958 grad(E)=29.552 E(BOND)=2192.287 E(ANGL)=1759.361 | | E(DIHE)=2864.362 E(IMPR)=322.701 E(VDW )=554.617 E(ELEC)=-20554.264 | | E(HARM)=0.000 E(CDIH)=12.998 E(NCS )=0.000 E(NOE )=69.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6184.205 E(kin)=6527.341 temperature=375.224 | | Etotal =-12711.546 grad(E)=29.943 E(BOND)=2228.448 E(ANGL)=1758.833 | | E(DIHE)=2865.431 E(IMPR)=326.566 E(VDW )=535.903 E(ELEC)=-20510.798 | | E(HARM)=0.000 E(CDIH)=14.397 E(NCS )=0.000 E(NOE )=69.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.045 E(kin)=29.376 temperature=1.689 | | Etotal =30.461 grad(E)=0.169 E(BOND)=33.920 E(ANGL)=30.506 | | E(DIHE)=5.383 E(IMPR)=16.888 E(VDW )=33.995 E(ELEC)=39.480 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=4.054 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6062.106 E(kin)=6550.761 temperature=376.570 | | Etotal =-12612.867 grad(E)=30.083 E(BOND)=2241.932 E(ANGL)=1768.560 | | E(DIHE)=2868.813 E(IMPR)=327.493 E(VDW )=550.349 E(ELEC)=-20453.940 | | E(HARM)=0.000 E(CDIH)=16.212 E(NCS )=0.000 E(NOE )=67.714 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.841 E(kin)=51.491 temperature=2.960 | | Etotal =139.511 grad(E)=0.289 E(BOND)=40.568 E(ANGL)=43.180 | | E(DIHE)=8.554 E(IMPR)=25.568 E(VDW )=39.485 E(ELEC)=76.835 | | E(HARM)=0.000 E(CDIH)=4.588 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 | ------------------------------------------------------------------------------- NBONDS: found 708183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6325.173 E(kin)=6510.152 temperature=374.235 | | Etotal =-12835.325 grad(E)=29.846 E(BOND)=2242.148 E(ANGL)=1758.249 | | E(DIHE)=2892.920 E(IMPR)=329.993 E(VDW )=501.185 E(ELEC)=-20635.127 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=67.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6297.546 E(kin)=6539.770 temperature=375.938 | | Etotal =-12837.316 grad(E)=29.813 E(BOND)=2211.547 E(ANGL)=1750.499 | | E(DIHE)=2886.602 E(IMPR)=329.586 E(VDW )=527.462 E(ELEC)=-20633.234 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=76.086 | | 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)=55.240 E(kin)=38.496 temperature=2.213 | | Etotal =53.857 grad(E)=0.155 E(BOND)=40.754 E(ANGL)=24.176 | | E(DIHE)=9.830 E(IMPR)=8.757 E(VDW )=40.139 E(ELEC)=45.141 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=3.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6120.966 E(kin)=6548.013 temperature=376.412 | | Etotal =-12668.979 grad(E)=30.015 E(BOND)=2234.336 E(ANGL)=1764.045 | | E(DIHE)=2873.260 E(IMPR)=328.017 E(VDW )=544.627 E(ELEC)=-20498.764 | | E(HARM)=0.000 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=69.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.379 E(kin)=48.802 temperature=2.805 | | Etotal =157.380 grad(E)=0.287 E(BOND)=42.692 E(ANGL)=40.071 | | E(DIHE)=11.763 E(IMPR)=22.589 E(VDW )=40.869 E(ELEC)=104.712 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=6.611 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.00267 -0.00414 0.06814 ang. mom. [amu A/ps] : -68123.08267 16946.09426 102169.16895 kin. ener. [Kcal/mol] : 1.62736 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6650.273 E(kin)=6037.800 temperature=347.082 | | Etotal =-12688.074 grad(E)=29.771 E(BOND)=2205.652 E(ANGL)=1809.999 | | E(DIHE)=2892.920 E(IMPR)=461.991 E(VDW )=501.185 E(ELEC)=-20635.127 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=67.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7108.600 E(kin)=6088.075 temperature=349.972 | | Etotal =-13196.675 grad(E)=28.684 E(BOND)=2084.208 E(ANGL)=1719.839 | | E(DIHE)=2882.915 E(IMPR)=314.769 E(VDW )=613.882 E(ELEC)=-20887.551 | | E(HARM)=0.000 E(CDIH)=13.384 E(NCS )=0.000 E(NOE )=61.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6937.543 E(kin)=6143.856 temperature=353.179 | | Etotal =-13081.399 grad(E)=29.124 E(BOND)=2119.748 E(ANGL)=1716.553 | | E(DIHE)=2881.965 E(IMPR)=352.569 E(VDW )=483.882 E(ELEC)=-20721.053 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=71.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.113 E(kin)=61.213 temperature=3.519 | | Etotal =146.196 grad(E)=0.302 E(BOND)=53.871 E(ANGL)=46.221 | | E(DIHE)=6.084 E(IMPR)=33.897 E(VDW )=64.468 E(ELEC)=99.674 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=4.818 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 710452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7170.790 E(kin)=6037.133 temperature=347.044 | | Etotal =-13207.923 grad(E)=29.089 E(BOND)=2210.213 E(ANGL)=1676.708 | | E(DIHE)=2869.404 E(IMPR)=340.212 E(VDW )=767.155 E(ELEC)=-21154.207 | | E(HARM)=0.000 E(CDIH)=16.247 E(NCS )=0.000 E(NOE )=66.346 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7158.969 E(kin)=6097.014 temperature=350.486 | | Etotal =-13255.984 grad(E)=28.875 E(BOND)=2109.301 E(ANGL)=1678.883 | | E(DIHE)=2867.471 E(IMPR)=323.024 E(VDW )=683.875 E(ELEC)=-21003.001 | | E(HARM)=0.000 E(CDIH)=15.795 E(NCS )=0.000 E(NOE )=68.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.752 E(kin)=45.413 temperature=2.611 | | Etotal =47.262 grad(E)=0.273 E(BOND)=50.533 E(ANGL)=29.202 | | E(DIHE)=8.161 E(IMPR)=15.389 E(VDW )=44.874 E(ELEC)=70.380 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=5.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7048.256 E(kin)=6120.435 temperature=351.833 | | Etotal =-13168.691 grad(E)=29.000 E(BOND)=2114.524 E(ANGL)=1697.718 | | E(DIHE)=2874.718 E(IMPR)=337.797 E(VDW )=583.878 E(ELEC)=-20862.027 | | E(HARM)=0.000 E(CDIH)=14.537 E(NCS )=0.000 E(NOE )=70.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.163 E(kin)=58.764 temperature=3.378 | | Etotal =139.368 grad(E)=0.314 E(BOND)=52.489 E(ANGL)=43.003 | | E(DIHE)=10.214 E(IMPR)=30.185 E(VDW )=114.386 E(ELEC)=165.281 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=5.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7307.629 E(kin)=6084.474 temperature=349.765 | | Etotal =-13392.103 grad(E)=28.979 E(BOND)=2126.018 E(ANGL)=1660.257 | | E(DIHE)=2888.608 E(IMPR)=290.529 E(VDW )=604.886 E(ELEC)=-21047.890 | | E(HARM)=0.000 E(CDIH)=17.852 E(NCS )=0.000 E(NOE )=67.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7258.520 E(kin)=6106.425 temperature=351.027 | | Etotal =-13364.945 grad(E)=28.762 E(BOND)=2097.802 E(ANGL)=1661.919 | | E(DIHE)=2882.989 E(IMPR)=303.107 E(VDW )=694.768 E(ELEC)=-21087.758 | | E(HARM)=0.000 E(CDIH)=13.660 E(NCS )=0.000 E(NOE )=68.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.010 E(kin)=49.127 temperature=2.824 | | Etotal =71.943 grad(E)=0.235 E(BOND)=50.875 E(ANGL)=29.059 | | E(DIHE)=8.031 E(IMPR)=16.042 E(VDW )=77.366 E(ELEC)=51.698 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=1.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7118.344 E(kin)=6115.765 temperature=351.564 | | Etotal =-13234.109 grad(E)=28.920 E(BOND)=2108.950 E(ANGL)=1685.785 | | E(DIHE)=2877.475 E(IMPR)=326.233 E(VDW )=620.842 E(ELEC)=-20937.271 | | E(HARM)=0.000 E(CDIH)=14.245 E(NCS )=0.000 E(NOE )=69.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.712 E(kin)=56.127 temperature=3.226 | | Etotal =152.425 grad(E)=0.311 E(BOND)=52.551 E(ANGL)=42.416 | | E(DIHE)=10.308 E(IMPR)=30.994 E(VDW )=115.977 E(ELEC)=174.430 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=4.715 | | 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 713895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7302.470 E(kin)=6042.681 temperature=347.363 | | Etotal =-13345.151 grad(E)=28.836 E(BOND)=2138.125 E(ANGL)=1669.640 | | E(DIHE)=2879.702 E(IMPR)=322.751 E(VDW )=672.553 E(ELEC)=-21103.868 | | E(HARM)=0.000 E(CDIH)=9.504 E(NCS )=0.000 E(NOE )=66.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7306.482 E(kin)=6087.092 temperature=349.916 | | Etotal =-13393.574 grad(E)=28.711 E(BOND)=2089.081 E(ANGL)=1658.417 | | E(DIHE)=2883.242 E(IMPR)=306.552 E(VDW )=686.912 E(ELEC)=-21103.242 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=71.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.084 E(kin)=37.102 temperature=2.133 | | Etotal =37.192 grad(E)=0.173 E(BOND)=45.127 E(ANGL)=37.010 | | E(DIHE)=6.654 E(IMPR)=20.088 E(VDW )=39.917 E(ELEC)=47.465 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=6.163 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7165.378 E(kin)=6108.597 temperature=351.152 | | Etotal =-13273.975 grad(E)=28.868 E(BOND)=2103.983 E(ANGL)=1678.943 | | E(DIHE)=2878.917 E(IMPR)=321.313 E(VDW )=637.359 E(ELEC)=-20978.764 | | E(HARM)=0.000 E(CDIH)=14.158 E(NCS )=0.000 E(NOE )=70.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.395 E(kin)=53.488 temperature=3.075 | | Etotal =150.129 grad(E)=0.297 E(BOND)=51.521 E(ANGL)=42.804 | | E(DIHE)=9.849 E(IMPR)=29.900 E(VDW )=106.324 E(ELEC)=168.960 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=5.184 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.03708 -0.00775 0.00129 ang. mom. [amu A/ps] : -27407.40009 -65441.54489 -49535.84623 kin. ener. [Kcal/mol] : 0.50102 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7554.833 E(kin)=5646.413 temperature=324.584 | | Etotal =-13201.246 grad(E)=28.834 E(BOND)=2100.253 E(ANGL)=1722.316 | | E(DIHE)=2879.702 E(IMPR)=451.851 E(VDW )=672.553 E(ELEC)=-21103.868 | | E(HARM)=0.000 E(CDIH)=9.504 E(NCS )=0.000 E(NOE )=66.442 | | 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 716161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8092.606 E(kin)=5686.185 temperature=326.870 | | Etotal =-13778.792 grad(E)=28.143 E(BOND)=2017.358 E(ANGL)=1529.757 | | E(DIHE)=2887.058 E(IMPR)=303.365 E(VDW )=606.377 E(ELEC)=-21206.393 | | E(HARM)=0.000 E(CDIH)=11.856 E(NCS )=0.000 E(NOE )=71.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7888.261 E(kin)=5721.273 temperature=328.887 | | Etotal =-13609.534 grad(E)=28.214 E(BOND)=2048.990 E(ANGL)=1598.156 | | E(DIHE)=2881.613 E(IMPR)=323.459 E(VDW )=644.133 E(ELEC)=-21187.668 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=68.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.731 E(kin)=46.398 temperature=2.667 | | Etotal =136.693 grad(E)=0.317 E(BOND)=36.574 E(ANGL)=46.817 | | E(DIHE)=6.374 E(IMPR)=36.925 E(VDW )=19.111 E(ELEC)=52.857 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=9.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8128.432 E(kin)=5688.164 temperature=326.984 | | Etotal =-13816.595 grad(E)=27.913 E(BOND)=2025.014 E(ANGL)=1559.801 | | E(DIHE)=2867.526 E(IMPR)=319.808 E(VDW )=767.694 E(ELEC)=-21429.818 | | E(HARM)=0.000 E(CDIH)=18.264 E(NCS )=0.000 E(NOE )=55.116 | | 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)=-8149.678 E(kin)=5657.131 temperature=325.200 | | Etotal =-13806.810 grad(E)=27.916 E(BOND)=2013.841 E(ANGL)=1573.219 | | E(DIHE)=2876.962 E(IMPR)=313.815 E(VDW )=724.796 E(ELEC)=-21397.319 | | E(HARM)=0.000 E(CDIH)=14.603 E(NCS )=0.000 E(NOE )=73.274 | | 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)=21.928 E(kin)=32.483 temperature=1.867 | | Etotal =34.666 grad(E)=0.192 E(BOND)=39.620 E(ANGL)=30.859 | | E(DIHE)=6.982 E(IMPR)=17.353 E(VDW )=75.097 E(ELEC)=90.298 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=7.982 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8018.970 E(kin)=5689.202 temperature=327.043 | | Etotal =-13708.172 grad(E)=28.065 E(BOND)=2031.416 E(ANGL)=1585.687 | | E(DIHE)=2879.287 E(IMPR)=318.637 E(VDW )=684.464 E(ELEC)=-21292.493 | | E(HARM)=0.000 E(CDIH)=14.141 E(NCS )=0.000 E(NOE )=70.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.903 E(kin)=51.308 temperature=2.949 | | Etotal =140.259 grad(E)=0.301 E(BOND)=41.983 E(ANGL)=41.563 | | E(DIHE)=7.078 E(IMPR)=29.250 E(VDW )=68.037 E(ELEC)=128.305 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=9.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8259.893 E(kin)=5691.056 temperature=327.150 | | Etotal =-13950.948 grad(E)=27.553 E(BOND)=1962.477 E(ANGL)=1524.659 | | E(DIHE)=2873.444 E(IMPR)=305.629 E(VDW )=726.639 E(ELEC)=-21429.979 | | E(HARM)=0.000 E(CDIH)=14.830 E(NCS )=0.000 E(NOE )=71.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8198.285 E(kin)=5669.692 temperature=325.922 | | Etotal =-13867.977 grad(E)=27.823 E(BOND)=2008.648 E(ANGL)=1572.065 | | E(DIHE)=2859.750 E(IMPR)=306.802 E(VDW )=717.802 E(ELEC)=-21420.195 | | E(HARM)=0.000 E(CDIH)=16.598 E(NCS )=0.000 E(NOE )=70.554 | | 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)=32.229 E(kin)=33.443 temperature=1.922 | | Etotal =45.801 grad(E)=0.243 E(BOND)=35.788 E(ANGL)=32.403 | | E(DIHE)=10.177 E(IMPR)=12.318 E(VDW )=50.263 E(ELEC)=40.468 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=10.031 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8078.742 E(kin)=5682.698 temperature=326.669 | | Etotal =-13761.440 grad(E)=27.984 E(BOND)=2023.826 E(ANGL)=1581.146 | | E(DIHE)=2872.775 E(IMPR)=314.692 E(VDW )=695.577 E(ELEC)=-21335.061 | | E(HARM)=0.000 E(CDIH)=14.960 E(NCS )=0.000 E(NOE )=70.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.292 E(kin)=47.036 temperature=2.704 | | Etotal =139.605 grad(E)=0.306 E(BOND)=41.439 E(ANGL)=39.280 | | E(DIHE)=12.359 E(IMPR)=25.536 E(VDW )=64.615 E(ELEC)=123.064 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=9.454 | | 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 716905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8399.827 E(kin)=5685.341 temperature=326.821 | | Etotal =-14085.169 grad(E)=27.602 E(BOND)=1978.759 E(ANGL)=1534.809 | | E(DIHE)=2874.865 E(IMPR)=311.031 E(VDW )=697.662 E(ELEC)=-21565.984 | | E(HARM)=0.000 E(CDIH)=15.038 E(NCS )=0.000 E(NOE )=68.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8329.515 E(kin)=5671.248 temperature=326.011 | | Etotal =-14000.764 grad(E)=27.678 E(BOND)=1996.082 E(ANGL)=1555.541 | | E(DIHE)=2875.107 E(IMPR)=312.793 E(VDW )=720.231 E(ELEC)=-21549.128 | | E(HARM)=0.000 E(CDIH)=14.358 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.809 E(kin)=31.405 temperature=1.805 | | Etotal =46.336 grad(E)=0.186 E(BOND)=37.348 E(ANGL)=30.182 | | E(DIHE)=9.115 E(IMPR)=10.210 E(VDW )=19.649 E(ELEC)=47.533 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=6.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8141.435 E(kin)=5679.836 temperature=326.505 | | Etotal =-13821.271 grad(E)=27.908 E(BOND)=2016.890 E(ANGL)=1574.745 | | E(DIHE)=2873.358 E(IMPR)=314.217 E(VDW )=701.740 E(ELEC)=-21388.577 | | E(HARM)=0.000 E(CDIH)=14.809 E(NCS )=0.000 E(NOE )=71.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.155 E(kin)=43.937 temperature=2.526 | | Etotal =160.913 grad(E)=0.310 E(BOND)=42.201 E(ANGL)=38.831 | | E(DIHE)=11.677 E(IMPR)=22.711 E(VDW )=57.809 E(ELEC)=143.232 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=8.916 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.00642 -0.00872 -0.02214 ang. mom. [amu A/ps] :-146699.70572 260274.53262 32707.94688 kin. ener. [Kcal/mol] : 0.21178 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8733.924 E(kin)=5216.712 temperature=299.882 | | Etotal =-13950.636 grad(E)=27.691 E(BOND)=1945.270 E(ANGL)=1580.942 | | E(DIHE)=2874.865 E(IMPR)=432.919 E(VDW )=697.662 E(ELEC)=-21565.984 | | E(HARM)=0.000 E(CDIH)=15.038 E(NCS )=0.000 E(NOE )=68.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9150.126 E(kin)=5222.703 temperature=300.227 | | Etotal =-14372.829 grad(E)=26.933 E(BOND)=1881.368 E(ANGL)=1515.199 | | E(DIHE)=2890.575 E(IMPR)=303.338 E(VDW )=721.568 E(ELEC)=-21748.333 | | E(HARM)=0.000 E(CDIH)=8.945 E(NCS )=0.000 E(NOE )=54.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9001.713 E(kin)=5269.286 temperature=302.904 | | Etotal =-14270.999 grad(E)=27.150 E(BOND)=1921.252 E(ANGL)=1499.351 | | E(DIHE)=2885.152 E(IMPR)=317.688 E(VDW )=714.022 E(ELEC)=-21693.404 | | E(HARM)=0.000 E(CDIH)=15.668 E(NCS )=0.000 E(NOE )=69.273 | | 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)=132.253 E(kin)=41.811 temperature=2.403 | | Etotal =109.526 grad(E)=0.232 E(BOND)=40.843 E(ANGL)=40.928 | | E(DIHE)=11.248 E(IMPR)=28.546 E(VDW )=23.115 E(ELEC)=76.914 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=7.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9208.899 E(kin)=5170.773 temperature=297.241 | | Etotal =-14379.672 grad(E)=27.172 E(BOND)=1921.924 E(ANGL)=1506.259 | | E(DIHE)=2892.602 E(IMPR)=304.076 E(VDW )=745.380 E(ELEC)=-21825.987 | | E(HARM)=0.000 E(CDIH)=14.702 E(NCS )=0.000 E(NOE )=61.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9184.914 E(kin)=5225.587 temperature=300.392 | | Etotal =-14410.501 grad(E)=26.959 E(BOND)=1910.345 E(ANGL)=1482.371 | | E(DIHE)=2874.648 E(IMPR)=288.143 E(VDW )=778.126 E(ELEC)=-21829.268 | | E(HARM)=0.000 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=70.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.637 E(kin)=26.294 temperature=1.512 | | Etotal =32.173 grad(E)=0.155 E(BOND)=40.095 E(ANGL)=24.441 | | E(DIHE)=5.525 E(IMPR)=12.132 E(VDW )=30.108 E(ELEC)=51.107 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=9.531 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9093.313 E(kin)=5247.436 temperature=301.648 | | Etotal =-14340.750 grad(E)=27.055 E(BOND)=1915.798 E(ANGL)=1490.861 | | E(DIHE)=2879.900 E(IMPR)=302.916 E(VDW )=746.074 E(ELEC)=-21761.336 | | E(HARM)=0.000 E(CDIH)=14.903 E(NCS )=0.000 E(NOE )=70.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.968 E(kin)=41.196 temperature=2.368 | | Etotal =106.680 grad(E)=0.219 E(BOND)=40.836 E(ANGL)=34.761 | | E(DIHE)=10.301 E(IMPR)=26.443 E(VDW )=41.805 E(ELEC)=94.227 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=8.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 720669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9320.518 E(kin)=5266.401 temperature=302.739 | | Etotal =-14586.919 grad(E)=26.995 E(BOND)=1856.431 E(ANGL)=1395.177 | | E(DIHE)=2866.233 E(IMPR)=287.297 E(VDW )=797.105 E(ELEC)=-21871.235 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=66.892 | | 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)=-9252.914 E(kin)=5235.102 temperature=300.939 | | Etotal =-14488.016 grad(E)=26.897 E(BOND)=1909.628 E(ANGL)=1467.030 | | E(DIHE)=2876.865 E(IMPR)=289.776 E(VDW )=756.929 E(ELEC)=-21871.558 | | E(HARM)=0.000 E(CDIH)=12.378 E(NCS )=0.000 E(NOE )=70.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.060 E(kin)=28.287 temperature=1.626 | | Etotal =56.791 grad(E)=0.170 E(BOND)=37.712 E(ANGL)=32.574 | | E(DIHE)=8.615 E(IMPR)=12.044 E(VDW )=23.120 E(ELEC)=52.782 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=6.228 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9146.514 E(kin)=5243.325 temperature=301.412 | | Etotal =-14389.839 grad(E)=27.002 E(BOND)=1913.742 E(ANGL)=1482.917 | | E(DIHE)=2878.888 E(IMPR)=298.536 E(VDW )=749.692 E(ELEC)=-21798.077 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=70.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.082 E(kin)=37.841 temperature=2.175 | | Etotal =116.110 grad(E)=0.217 E(BOND)=39.928 E(ANGL)=35.853 | | E(DIHE)=9.875 E(IMPR)=23.514 E(VDW )=37.007 E(ELEC)=97.711 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=7.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9427.216 E(kin)=5146.987 temperature=295.874 | | Etotal =-14574.203 grad(E)=26.920 E(BOND)=1852.153 E(ANGL)=1460.661 | | E(DIHE)=2861.096 E(IMPR)=292.222 E(VDW )=839.512 E(ELEC)=-21963.401 | | E(HARM)=0.000 E(CDIH)=11.810 E(NCS )=0.000 E(NOE )=71.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9375.086 E(kin)=5229.044 temperature=300.591 | | Etotal =-14604.130 grad(E)=26.735 E(BOND)=1898.019 E(ANGL)=1459.988 | | E(DIHE)=2860.886 E(IMPR)=292.393 E(VDW )=853.127 E(ELEC)=-22045.001 | | E(HARM)=0.000 E(CDIH)=13.935 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 50 steps ----------------------- | E(kin)+E(total)=32.272 E(kin)=38.201 temperature=2.196 | | Etotal =47.174 grad(E)=0.203 E(BOND)=38.702 E(ANGL)=29.005 | | E(DIHE)=7.660 E(IMPR)=6.229 E(VDW )=29.561 E(ELEC)=66.389 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9203.657 E(kin)=5239.755 temperature=301.207 | | Etotal =-14443.411 grad(E)=26.935 E(BOND)=1909.811 E(ANGL)=1477.185 | | E(DIHE)=2874.388 E(IMPR)=297.000 E(VDW )=775.551 E(ELEC)=-21859.808 | | E(HARM)=0.000 E(CDIH)=14.030 E(NCS )=0.000 E(NOE )=68.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.427 E(kin)=38.432 temperature=2.209 | | Etotal =138.844 grad(E)=0.243 E(BOND)=40.206 E(ANGL)=35.679 | | E(DIHE)=12.189 E(IMPR)=20.771 E(VDW )=57.023 E(ELEC)=140.338 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=7.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.01321 0.00964 0.03387 ang. mom. [amu A/ps] : 63293.73631 65921.07999-131272.56534 kin. ener. [Kcal/mol] : 0.49338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9738.522 E(kin)=4728.130 temperature=271.796 | | Etotal =-14466.652 grad(E)=27.105 E(BOND)=1820.558 E(ANGL)=1506.100 | | E(DIHE)=2861.096 E(IMPR)=385.929 E(VDW )=839.512 E(ELEC)=-21963.401 | | E(HARM)=0.000 E(CDIH)=11.810 E(NCS )=0.000 E(NOE )=71.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10189.721 E(kin)=4852.346 temperature=278.937 | | Etotal =-15042.067 grad(E)=26.041 E(BOND)=1765.669 E(ANGL)=1343.931 | | E(DIHE)=2873.138 E(IMPR)=282.514 E(VDW )=845.446 E(ELEC)=-22245.251 | | E(HARM)=0.000 E(CDIH)=12.413 E(NCS )=0.000 E(NOE )=80.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9996.654 E(kin)=4840.990 temperature=278.284 | | Etotal =-14837.643 grad(E)=26.423 E(BOND)=1817.585 E(ANGL)=1414.881 | | E(DIHE)=2871.944 E(IMPR)=292.695 E(VDW )=875.613 E(ELEC)=-22192.216 | | E(HARM)=0.000 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=66.697 | | 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)=140.991 E(kin)=35.550 temperature=2.044 | | Etotal =128.409 grad(E)=0.246 E(BOND)=42.903 E(ANGL)=38.630 | | E(DIHE)=4.972 E(IMPR)=19.970 E(VDW )=16.791 E(ELEC)=72.763 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=6.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10343.713 E(kin)=4805.530 temperature=276.245 | | Etotal =-15149.243 grad(E)=25.943 E(BOND)=1791.356 E(ANGL)=1382.212 | | E(DIHE)=2884.113 E(IMPR)=266.518 E(VDW )=848.422 E(ELEC)=-22393.617 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=59.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10262.251 E(kin)=4801.987 temperature=276.042 | | Etotal =-15064.238 grad(E)=26.098 E(BOND)=1790.866 E(ANGL)=1389.586 | | E(DIHE)=2871.291 E(IMPR)=279.164 E(VDW )=869.929 E(ELEC)=-22347.058 | | E(HARM)=0.000 E(CDIH)=13.523 E(NCS )=0.000 E(NOE )=68.461 | | 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)=54.284 E(kin)=28.646 temperature=1.647 | | Etotal =62.446 grad(E)=0.137 E(BOND)=35.561 E(ANGL)=26.775 | | E(DIHE)=5.612 E(IMPR)=10.598 E(VDW )=16.826 E(ELEC)=57.650 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=5.607 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10129.452 E(kin)=4821.488 temperature=277.163 | | Etotal =-14950.941 grad(E)=26.261 E(BOND)=1804.226 E(ANGL)=1402.234 | | E(DIHE)=2871.617 E(IMPR)=285.930 E(VDW )=872.771 E(ELEC)=-22269.637 | | E(HARM)=0.000 E(CDIH)=14.340 E(NCS )=0.000 E(NOE )=67.579 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.435 E(kin)=37.716 temperature=2.168 | | Etotal =151.758 grad(E)=0.257 E(BOND)=41.606 E(ANGL)=35.561 | | E(DIHE)=5.312 E(IMPR)=17.359 E(VDW )=17.047 E(ELEC)=101.504 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=5.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10336.899 E(kin)=4807.800 temperature=276.376 | | Etotal =-15144.699 grad(E)=26.167 E(BOND)=1743.013 E(ANGL)=1438.513 | | E(DIHE)=2891.061 E(IMPR)=256.200 E(VDW )=875.151 E(ELEC)=-22418.718 | | E(HARM)=0.000 E(CDIH)=13.515 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)=-10326.367 E(kin)=4784.082 temperature=275.013 | | Etotal =-15110.449 grad(E)=26.010 E(BOND)=1782.998 E(ANGL)=1369.539 | | E(DIHE)=2879.863 E(IMPR)=266.852 E(VDW )=869.743 E(ELEC)=-22361.999 | | E(HARM)=0.000 E(CDIH)=12.985 E(NCS )=0.000 E(NOE )=69.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.160 E(kin)=29.237 temperature=1.681 | | Etotal =38.288 grad(E)=0.133 E(BOND)=36.511 E(ANGL)=24.154 | | E(DIHE)=5.266 E(IMPR)=8.801 E(VDW )=13.832 E(ELEC)=34.883 | | E(HARM)=0.000 E(CDIH)=2.683 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10195.091 E(kin)=4809.020 temperature=276.446 | | Etotal =-15004.110 grad(E)=26.177 E(BOND)=1797.150 E(ANGL)=1391.335 | | E(DIHE)=2874.366 E(IMPR)=279.571 E(VDW )=871.761 E(ELEC)=-22300.424 | | E(HARM)=0.000 E(CDIH)=13.888 E(NCS )=0.000 E(NOE )=68.243 | | 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)=168.067 E(kin)=39.297 temperature=2.259 | | Etotal =146.616 grad(E)=0.253 E(BOND)=41.213 E(ANGL)=35.708 | | E(DIHE)=6.570 E(IMPR)=17.538 E(VDW )=16.111 E(ELEC)=95.760 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=5.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10495.062 E(kin)=4803.594 temperature=276.134 | | Etotal =-15298.656 grad(E)=25.726 E(BOND)=1768.361 E(ANGL)=1379.321 | | E(DIHE)=2862.778 E(IMPR)=258.845 E(VDW )=899.561 E(ELEC)=-22550.441 | | E(HARM)=0.000 E(CDIH)=13.367 E(NCS )=0.000 E(NOE )=69.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10422.713 E(kin)=4802.337 temperature=276.062 | | Etotal =-15225.050 grad(E)=25.879 E(BOND)=1781.676 E(ANGL)=1365.788 | | E(DIHE)=2879.656 E(IMPR)=274.166 E(VDW )=895.566 E(ELEC)=-22504.935 | | E(HARM)=0.000 E(CDIH)=13.626 E(NCS )=0.000 E(NOE )=69.407 | | 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)=48.983 E(kin)=19.542 temperature=1.123 | | Etotal =51.886 grad(E)=0.131 E(BOND)=38.640 E(ANGL)=22.559 | | E(DIHE)=10.696 E(IMPR)=12.152 E(VDW )=25.793 E(ELEC)=56.402 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10251.996 E(kin)=4807.349 temperature=276.350 | | Etotal =-15059.345 grad(E)=26.102 E(BOND)=1793.281 E(ANGL)=1384.948 | | E(DIHE)=2875.688 E(IMPR)=278.220 E(VDW )=877.713 E(ELEC)=-22351.552 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=68.534 | | 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 200 steps ----------------------- | E(kin)+E(total)=177.481 E(kin)=35.525 temperature=2.042 | | Etotal =161.084 grad(E)=0.263 E(BOND)=41.135 E(ANGL)=34.726 | | E(DIHE)=8.137 E(IMPR)=16.525 E(VDW )=21.616 E(ELEC)=124.559 | | E(HARM)=0.000 E(CDIH)=3.359 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.00792 0.00329 -0.00281 ang. mom. [amu A/ps] : 119730.97553 169188.64184 96570.38620 kin. ener. [Kcal/mol] : 0.02841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10909.304 E(kin)=4287.892 temperature=246.489 | | Etotal =-15197.196 grad(E)=26.059 E(BOND)=1740.394 E(ANGL)=1423.765 | | E(DIHE)=2862.778 E(IMPR)=343.827 E(VDW )=899.561 E(ELEC)=-22550.441 | | E(HARM)=0.000 E(CDIH)=13.367 E(NCS )=0.000 E(NOE )=69.552 | | 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 729469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11260.426 E(kin)=4361.668 temperature=250.730 | | Etotal =-15622.094 grad(E)=25.309 E(BOND)=1666.137 E(ANGL)=1298.269 | | E(DIHE)=2882.810 E(IMPR)=270.553 E(VDW )=939.609 E(ELEC)=-22752.066 | | E(HARM)=0.000 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=64.878 | | 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)=-11139.620 E(kin)=4393.290 temperature=252.548 | | Etotal =-15532.910 grad(E)=25.246 E(BOND)=1712.793 E(ANGL)=1295.245 | | E(DIHE)=2881.172 E(IMPR)=273.564 E(VDW )=906.014 E(ELEC)=-22683.319 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=69.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.514 E(kin)=43.468 temperature=2.499 | | Etotal =101.082 grad(E)=0.246 E(BOND)=38.018 E(ANGL)=33.842 | | E(DIHE)=9.950 E(IMPR)=16.746 E(VDW )=17.323 E(ELEC)=81.220 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=4.200 | | 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 730802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11490.194 E(kin)=4353.546 temperature=250.263 | | Etotal =-15843.740 grad(E)=24.856 E(BOND)=1707.743 E(ANGL)=1230.670 | | E(DIHE)=2868.676 E(IMPR)=254.172 E(VDW )=977.027 E(ELEC)=-22964.503 | | E(HARM)=0.000 E(CDIH)=11.578 E(NCS )=0.000 E(NOE )=70.896 | | 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)=-11406.908 E(kin)=4376.646 temperature=251.591 | | Etotal =-15783.554 grad(E)=24.939 E(BOND)=1685.720 E(ANGL)=1259.340 | | E(DIHE)=2877.564 E(IMPR)=265.951 E(VDW )=943.209 E(ELEC)=-22896.686 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=68.734 | | 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)=76.961 E(kin)=27.701 temperature=1.592 | | Etotal =69.925 grad(E)=0.224 E(BOND)=34.558 E(ANGL)=23.015 | | E(DIHE)=5.297 E(IMPR)=11.302 E(VDW )=25.721 E(ELEC)=66.231 | | E(HARM)=0.000 E(CDIH)=2.535 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11273.264 E(kin)=4384.968 temperature=252.069 | | Etotal =-15658.232 grad(E)=25.093 E(BOND)=1699.256 E(ANGL)=1277.293 | | E(DIHE)=2879.368 E(IMPR)=269.757 E(VDW )=924.612 E(ELEC)=-22790.002 | | E(HARM)=0.000 E(CDIH)=12.215 E(NCS )=0.000 E(NOE )=69.270 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.868 E(kin)=37.386 temperature=2.149 | | Etotal =152.509 grad(E)=0.281 E(BOND)=38.769 E(ANGL)=34.055 | | E(DIHE)=8.172 E(IMPR)=14.784 E(VDW )=28.752 E(ELEC)=129.896 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11528.888 E(kin)=4389.892 temperature=252.353 | | Etotal =-15918.781 grad(E)=24.599 E(BOND)=1665.259 E(ANGL)=1229.249 | | E(DIHE)=2863.442 E(IMPR)=267.440 E(VDW )=1172.175 E(ELEC)=-23198.718 | | E(HARM)=0.000 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=69.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11522.851 E(kin)=4354.080 temperature=250.294 | | Etotal =-15876.932 grad(E)=24.778 E(BOND)=1689.440 E(ANGL)=1256.686 | | E(DIHE)=2875.016 E(IMPR)=257.355 E(VDW )=1085.759 E(ELEC)=-23122.203 | | E(HARM)=0.000 E(CDIH)=11.349 E(NCS )=0.000 E(NOE )=69.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.489 E(kin)=27.219 temperature=1.565 | | Etotal =28.044 grad(E)=0.190 E(BOND)=38.840 E(ANGL)=21.285 | | E(DIHE)=5.692 E(IMPR)=9.099 E(VDW )=61.262 E(ELEC)=72.099 | | E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=3.561 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11356.460 E(kin)=4374.672 temperature=251.478 | | Etotal =-15731.132 grad(E)=24.988 E(BOND)=1695.984 E(ANGL)=1270.424 | | E(DIHE)=2877.917 E(IMPR)=265.623 E(VDW )=978.327 E(ELEC)=-22900.736 | | E(HARM)=0.000 E(CDIH)=11.926 E(NCS )=0.000 E(NOE )=69.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.240 E(kin)=37.293 temperature=2.144 | | Etotal =162.472 grad(E)=0.294 E(BOND)=39.068 E(ANGL)=31.915 | | E(DIHE)=7.716 E(IMPR)=14.405 E(VDW )=87.022 E(ELEC)=193.663 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11606.229 E(kin)=4385.673 temperature=252.110 | | Etotal =-15991.902 grad(E)=24.480 E(BOND)=1618.323 E(ANGL)=1260.868 | | E(DIHE)=2870.923 E(IMPR)=256.384 E(VDW )=1156.755 E(ELEC)=-23238.163 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=73.672 | | 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)=-11582.613 E(kin)=4358.157 temperature=250.528 | | Etotal =-15940.769 grad(E)=24.729 E(BOND)=1681.382 E(ANGL)=1233.351 | | E(DIHE)=2867.731 E(IMPR)=251.084 E(VDW )=1147.673 E(ELEC)=-23204.583 | | E(HARM)=0.000 E(CDIH)=12.560 E(NCS )=0.000 E(NOE )=70.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.630 E(kin)=23.344 temperature=1.342 | | Etotal =27.430 grad(E)=0.161 E(BOND)=39.717 E(ANGL)=20.508 | | E(DIHE)=6.488 E(IMPR)=10.840 E(VDW )=35.236 E(ELEC)=35.651 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=3.654 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11412.998 E(kin)=4370.543 temperature=251.240 | | Etotal =-15783.541 grad(E)=24.923 E(BOND)=1692.334 E(ANGL)=1261.155 | | E(DIHE)=2875.371 E(IMPR)=261.988 E(VDW )=1020.664 E(ELEC)=-22976.698 | | E(HARM)=0.000 E(CDIH)=12.085 E(NCS )=0.000 E(NOE )=69.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.615 E(kin)=35.078 temperature=2.016 | | Etotal =168.006 grad(E)=0.290 E(BOND)=39.737 E(ANGL)=33.567 | | E(DIHE)=8.639 E(IMPR)=14.988 E(VDW )=106.617 E(ELEC)=213.910 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=3.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.04582 -0.00873 0.01702 ang. mom. [amu A/ps] : 40283.38452 109772.43764-174950.16347 kin. ener. [Kcal/mol] : 0.85973 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11932.884 E(kin)=3961.224 temperature=227.711 | | Etotal =-15894.108 grad(E)=24.981 E(BOND)=1593.822 E(ANGL)=1301.201 | | E(DIHE)=2870.923 E(IMPR)=338.345 E(VDW )=1156.755 E(ELEC)=-23238.163 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=73.672 | | 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 741569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12483.446 E(kin)=3939.000 temperature=226.433 | | Etotal =-16422.447 grad(E)=23.896 E(BOND)=1531.114 E(ANGL)=1148.374 | | E(DIHE)=2878.570 E(IMPR)=232.743 E(VDW )=1142.283 E(ELEC)=-23431.319 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=62.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12263.542 E(kin)=3980.622 temperature=228.826 | | Etotal =-16244.164 grad(E)=24.249 E(BOND)=1613.369 E(ANGL)=1182.205 | | E(DIHE)=2877.904 E(IMPR)=253.532 E(VDW )=1156.631 E(ELEC)=-23412.234 | | E(HARM)=0.000 E(CDIH)=12.084 E(NCS )=0.000 E(NOE )=72.344 | | 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)=170.458 E(kin)=39.031 temperature=2.244 | | Etotal =149.627 grad(E)=0.322 E(BOND)=38.083 E(ANGL)=42.322 | | E(DIHE)=5.744 E(IMPR)=17.624 E(VDW )=13.451 E(ELEC)=92.812 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=3.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12491.026 E(kin)=3930.159 temperature=225.925 | | Etotal =-16421.185 grad(E)=23.872 E(BOND)=1568.987 E(ANGL)=1131.964 | | E(DIHE)=2869.073 E(IMPR)=233.057 E(VDW )=1130.663 E(ELEC)=-23442.792 | | E(HARM)=0.000 E(CDIH)=17.018 E(NCS )=0.000 E(NOE )=70.845 | | 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)=-12497.199 E(kin)=3915.245 temperature=225.068 | | Etotal =-16412.445 grad(E)=23.913 E(BOND)=1585.922 E(ANGL)=1150.447 | | E(DIHE)=2874.968 E(IMPR)=243.023 E(VDW )=1141.055 E(ELEC)=-23487.840 | | E(HARM)=0.000 E(CDIH)=12.751 E(NCS )=0.000 E(NOE )=67.229 | | 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)=13.927 E(kin)=25.668 temperature=1.476 | | Etotal =27.232 grad(E)=0.151 E(BOND)=26.047 E(ANGL)=20.874 | | E(DIHE)=4.604 E(IMPR)=10.365 E(VDW )=20.254 E(ELEC)=35.219 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12380.371 E(kin)=3947.934 temperature=226.947 | | Etotal =-16328.304 grad(E)=24.081 E(BOND)=1599.646 E(ANGL)=1166.326 | | E(DIHE)=2876.436 E(IMPR)=248.278 E(VDW )=1148.843 E(ELEC)=-23450.037 | | E(HARM)=0.000 E(CDIH)=12.417 E(NCS )=0.000 E(NOE )=69.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.148 E(kin)=46.472 temperature=2.671 | | Etotal =136.545 grad(E)=0.302 E(BOND)=35.394 E(ANGL)=36.953 | | E(DIHE)=5.408 E(IMPR)=15.383 E(VDW )=18.874 E(ELEC)=79.726 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=4.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12608.066 E(kin)=3932.969 temperature=226.086 | | Etotal =-16541.035 grad(E)=23.730 E(BOND)=1564.841 E(ANGL)=1132.572 | | E(DIHE)=2891.454 E(IMPR)=231.877 E(VDW )=1118.049 E(ELEC)=-23557.474 | | E(HARM)=0.000 E(CDIH)=10.761 E(NCS )=0.000 E(NOE )=66.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12565.744 E(kin)=3928.605 temperature=225.835 | | Etotal =-16494.349 grad(E)=23.768 E(BOND)=1580.272 E(ANGL)=1150.504 | | E(DIHE)=2874.611 E(IMPR)=236.639 E(VDW )=1161.555 E(ELEC)=-23580.889 | | E(HARM)=0.000 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=71.213 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.848 E(kin)=27.979 temperature=1.608 | | Etotal =51.880 grad(E)=0.153 E(BOND)=22.528 E(ANGL)=17.294 | | E(DIHE)=6.174 E(IMPR)=11.121 E(VDW )=16.469 E(ELEC)=50.861 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=4.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12442.162 E(kin)=3941.491 temperature=226.576 | | Etotal =-16383.652 grad(E)=23.976 E(BOND)=1593.188 E(ANGL)=1161.052 | | E(DIHE)=2875.828 E(IMPR)=244.398 E(VDW )=1153.081 E(ELEC)=-23493.654 | | E(HARM)=0.000 E(CDIH)=12.194 E(NCS )=0.000 E(NOE )=70.262 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.269 E(kin)=42.235 temperature=2.428 | | Etotal =139.476 grad(E)=0.301 E(BOND)=32.981 E(ANGL)=32.645 | | E(DIHE)=5.740 E(IMPR)=15.136 E(VDW )=19.074 E(ELEC)=94.365 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=4.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12696.041 E(kin)=3932.706 temperature=226.071 | | Etotal =-16628.748 grad(E)=23.493 E(BOND)=1552.051 E(ANGL)=1145.648 | | E(DIHE)=2876.741 E(IMPR)=240.852 E(VDW )=1130.609 E(ELEC)=-23662.627 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=78.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12640.150 E(kin)=3924.726 temperature=225.613 | | Etotal =-16564.876 grad(E)=23.644 E(BOND)=1576.895 E(ANGL)=1134.524 | | E(DIHE)=2878.077 E(IMPR)=243.828 E(VDW )=1144.596 E(ELEC)=-23626.166 | | E(HARM)=0.000 E(CDIH)=13.596 E(NCS )=0.000 E(NOE )=69.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.389 E(kin)=22.187 temperature=1.275 | | Etotal =38.627 grad(E)=0.163 E(BOND)=25.435 E(ANGL)=22.052 | | E(DIHE)=9.524 E(IMPR)=12.520 E(VDW )=26.494 E(ELEC)=40.496 | | E(HARM)=0.000 E(CDIH)=3.633 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 200 steps ----------------------------- | E(kin)+E(total)=-12491.659 E(kin)=3937.300 temperature=226.335 | | Etotal =-16428.958 grad(E)=23.893 E(BOND)=1589.115 E(ANGL)=1154.420 | | E(DIHE)=2876.390 E(IMPR)=244.256 E(VDW )=1150.959 E(ELEC)=-23526.782 | | E(HARM)=0.000 E(CDIH)=12.544 E(NCS )=0.000 E(NOE )=70.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.400 E(kin)=38.905 temperature=2.236 | | Etotal =145.331 grad(E)=0.309 E(BOND)=32.052 E(ANGL)=32.447 | | E(DIHE)=6.952 E(IMPR)=14.528 E(VDW )=21.490 E(ELEC)=101.887 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=4.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.00608 -0.01031 -0.00265 ang. mom. [amu A/ps] : -54240.14943 -47190.08159 11722.83441 kin. ener. [Kcal/mol] : 0.05241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13093.514 E(kin)=3501.085 temperature=201.260 | | Etotal =-16594.599 grad(E)=23.628 E(BOND)=1528.628 E(ANGL)=1181.708 | | E(DIHE)=2876.741 E(IMPR)=262.364 E(VDW )=1130.609 E(ELEC)=-23662.627 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=78.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13474.309 E(kin)=3554.290 temperature=204.318 | | Etotal =-17028.599 grad(E)=22.466 E(BOND)=1458.480 E(ANGL)=1056.659 | | E(DIHE)=2861.122 E(IMPR)=226.556 E(VDW )=1148.934 E(ELEC)=-23859.422 | | E(HARM)=0.000 E(CDIH)=10.866 E(NCS )=0.000 E(NOE )=68.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13344.153 E(kin)=3526.908 temperature=202.744 | | Etotal =-16871.061 grad(E)=22.835 E(BOND)=1513.684 E(ANGL)=1072.001 | | E(DIHE)=2865.334 E(IMPR)=238.206 E(VDW )=1130.331 E(ELEC)=-23777.539 | | E(HARM)=0.000 E(CDIH)=15.205 E(NCS )=0.000 E(NOE )=71.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.048 E(kin)=40.085 temperature=2.304 | | Etotal =100.661 grad(E)=0.368 E(BOND)=32.890 E(ANGL)=33.777 | | E(DIHE)=5.340 E(IMPR)=8.362 E(VDW )=13.027 E(ELEC)=55.993 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=5.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13600.627 E(kin)=3508.925 temperature=201.710 | | Etotal =-17109.552 grad(E)=22.364 E(BOND)=1509.586 E(ANGL)=1007.062 | | E(DIHE)=2861.376 E(IMPR)=204.933 E(VDW )=1330.095 E(ELEC)=-24115.292 | | E(HARM)=0.000 E(CDIH)=13.896 E(NCS )=0.000 E(NOE )=78.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13552.248 E(kin)=3493.291 temperature=200.812 | | Etotal =-17045.539 grad(E)=22.522 E(BOND)=1500.129 E(ANGL)=1037.526 | | E(DIHE)=2866.318 E(IMPR)=221.786 E(VDW )=1268.156 E(ELEC)=-24023.195 | | E(HARM)=0.000 E(CDIH)=12.896 E(NCS )=0.000 E(NOE )=70.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.240 E(kin)=19.136 temperature=1.100 | | Etotal =33.032 grad(E)=0.135 E(BOND)=26.301 E(ANGL)=21.270 | | E(DIHE)=4.666 E(IMPR)=14.183 E(VDW )=72.058 E(ELEC)=81.226 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=6.771 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13448.200 E(kin)=3510.100 temperature=201.778 | | Etotal =-16958.300 grad(E)=22.678 E(BOND)=1506.907 E(ANGL)=1054.764 | | E(DIHE)=2865.826 E(IMPR)=229.996 E(VDW )=1199.243 E(ELEC)=-23900.367 | | E(HARM)=0.000 E(CDIH)=14.051 E(NCS )=0.000 E(NOE )=71.281 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.209 E(kin)=35.624 temperature=2.048 | | Etotal =114.989 grad(E)=0.318 E(BOND)=30.540 E(ANGL)=33.072 | | E(DIHE)=5.038 E(IMPR)=14.246 E(VDW )=86.197 E(ELEC)=141.256 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=6.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13700.351 E(kin)=3506.917 temperature=201.595 | | Etotal =-17207.269 grad(E)=22.179 E(BOND)=1490.249 E(ANGL)=998.218 | | E(DIHE)=2871.154 E(IMPR)=229.893 E(VDW )=1260.393 E(ELEC)=-24132.757 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=66.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13648.111 E(kin)=3491.770 temperature=200.724 | | Etotal =-17139.882 grad(E)=22.343 E(BOND)=1483.613 E(ANGL)=1029.796 | | E(DIHE)=2872.185 E(IMPR)=228.268 E(VDW )=1275.840 E(ELEC)=-24109.203 | | E(HARM)=0.000 E(CDIH)=12.275 E(NCS )=0.000 E(NOE )=67.344 | | 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)=25.786 E(kin)=19.291 temperature=1.109 | | Etotal =33.880 grad(E)=0.151 E(BOND)=27.836 E(ANGL)=19.907 | | E(DIHE)=6.653 E(IMPR)=11.220 E(VDW )=23.177 E(ELEC)=31.986 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=3.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13514.837 E(kin)=3503.990 temperature=201.427 | | Etotal =-17018.827 grad(E)=22.567 E(BOND)=1499.142 E(ANGL)=1046.441 | | E(DIHE)=2867.946 E(IMPR)=229.420 E(VDW )=1224.776 E(ELEC)=-23969.979 | | E(HARM)=0.000 E(CDIH)=13.459 E(NCS )=0.000 E(NOE )=69.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.912 E(kin)=32.322 temperature=1.858 | | Etotal =128.548 grad(E)=0.316 E(BOND)=31.633 E(ANGL)=31.620 | | E(DIHE)=6.377 E(IMPR)=13.339 E(VDW )=80.226 E(ELEC)=152.757 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=5.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13820.948 E(kin)=3449.887 temperature=198.316 | | Etotal =-17270.835 grad(E)=22.124 E(BOND)=1489.695 E(ANGL)=1029.138 | | E(DIHE)=2848.691 E(IMPR)=220.756 E(VDW )=1282.261 E(ELEC)=-24215.964 | | E(HARM)=0.000 E(CDIH)=10.704 E(NCS )=0.000 E(NOE )=63.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13763.559 E(kin)=3492.290 temperature=200.754 | | Etotal =-17255.848 grad(E)=22.161 E(BOND)=1479.073 E(ANGL)=1032.689 | | E(DIHE)=2863.367 E(IMPR)=221.948 E(VDW )=1232.996 E(ELEC)=-24162.927 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=66.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.130 E(kin)=21.188 temperature=1.218 | | Etotal =43.047 grad(E)=0.149 E(BOND)=24.832 E(ANGL)=17.751 | | E(DIHE)=5.573 E(IMPR)=7.461 E(VDW )=17.945 E(ELEC)=41.604 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=2.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13577.018 E(kin)=3501.065 temperature=201.258 | | Etotal =-17078.082 grad(E)=22.465 E(BOND)=1494.125 E(ANGL)=1043.003 | | E(DIHE)=2866.801 E(IMPR)=227.552 E(VDW )=1226.831 E(ELEC)=-24018.216 | | E(HARM)=0.000 E(CDIH)=12.806 E(NCS )=0.000 E(NOE )=69.016 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.241 E(kin)=30.355 temperature=1.745 | | Etotal =152.939 grad(E)=0.334 E(BOND)=31.308 E(ANGL)=29.395 | | E(DIHE)=6.496 E(IMPR)=12.563 E(VDW )=70.145 E(ELEC)=157.843 | | E(HARM)=0.000 E(CDIH)=2.975 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.02031 -0.01372 0.00541 ang. mom. [amu A/ps] : 49021.00219-293877.01836-197410.88548 kin. ener. [Kcal/mol] : 0.21971 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14272.005 E(kin)=2971.338 temperature=170.807 | | Etotal =-17243.343 grad(E)=22.212 E(BOND)=1469.692 E(ANGL)=1067.095 | | E(DIHE)=2848.691 E(IMPR)=230.294 E(VDW )=1282.261 E(ELEC)=-24215.964 | | E(HARM)=0.000 E(CDIH)=10.704 E(NCS )=0.000 E(NOE )=63.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14617.811 E(kin)=3043.884 temperature=174.977 | | Etotal =-17661.695 grad(E)=21.174 E(BOND)=1431.959 E(ANGL)=922.434 | | E(DIHE)=2847.906 E(IMPR)=217.524 E(VDW )=1293.995 E(ELEC)=-24462.946 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=77.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14468.829 E(kin)=3087.601 temperature=177.490 | | Etotal =-17556.430 grad(E)=21.332 E(BOND)=1409.741 E(ANGL)=977.553 | | E(DIHE)=2857.537 E(IMPR)=210.771 E(VDW )=1263.562 E(ELEC)=-24351.700 | | E(HARM)=0.000 E(CDIH)=10.169 E(NCS )=0.000 E(NOE )=65.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.508 E(kin)=33.116 temperature=1.904 | | Etotal =101.166 grad(E)=0.267 E(BOND)=25.417 E(ANGL)=30.975 | | E(DIHE)=4.748 E(IMPR)=6.137 E(VDW )=12.222 E(ELEC)=74.887 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=6.217 | | 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 751513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14691.524 E(kin)=3046.608 temperature=175.134 | | Etotal =-17738.132 grad(E)=20.951 E(BOND)=1427.835 E(ANGL)=900.708 | | E(DIHE)=2859.437 E(IMPR)=197.556 E(VDW )=1347.631 E(ELEC)=-24549.292 | | E(HARM)=0.000 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=65.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14653.573 E(kin)=3053.424 temperature=175.526 | | Etotal =-17706.997 grad(E)=20.995 E(BOND)=1402.741 E(ANGL)=942.403 | | E(DIHE)=2852.325 E(IMPR)=207.060 E(VDW )=1332.067 E(ELEC)=-24522.592 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=67.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.216 E(kin)=18.123 temperature=1.042 | | Etotal =29.084 grad(E)=0.126 E(BOND)=31.521 E(ANGL)=19.564 | | E(DIHE)=5.414 E(IMPR)=7.562 E(VDW )=10.003 E(ELEC)=27.293 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=4.615 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14561.201 E(kin)=3070.512 temperature=176.508 | | Etotal =-17631.714 grad(E)=21.164 E(BOND)=1406.241 E(ANGL)=959.978 | | E(DIHE)=2854.931 E(IMPR)=208.915 E(VDW )=1297.815 E(ELEC)=-24437.146 | | E(HARM)=0.000 E(CDIH)=10.938 E(NCS )=0.000 E(NOE )=66.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.099 E(kin)=31.695 temperature=1.822 | | Etotal =105.867 grad(E)=0.268 E(BOND)=28.845 E(ANGL)=31.305 | | E(DIHE)=5.720 E(IMPR)=7.132 E(VDW )=36.027 E(ELEC)=102.359 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=5.517 | | 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 752376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14767.984 E(kin)=3080.314 temperature=177.072 | | Etotal =-17848.298 grad(E)=20.613 E(BOND)=1385.048 E(ANGL)=923.965 | | E(DIHE)=2852.391 E(IMPR)=203.009 E(VDW )=1404.477 E(ELEC)=-24696.712 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=70.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14732.231 E(kin)=3054.125 temperature=175.566 | | Etotal =-17786.356 grad(E)=20.842 E(BOND)=1394.815 E(ANGL)=934.005 | | E(DIHE)=2855.612 E(IMPR)=201.760 E(VDW )=1390.045 E(ELEC)=-24642.630 | | E(HARM)=0.000 E(CDIH)=10.736 E(NCS )=0.000 E(NOE )=69.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.232 E(kin)=15.493 temperature=0.891 | | Etotal =28.000 grad(E)=0.107 E(BOND)=24.413 E(ANGL)=15.706 | | E(DIHE)=4.124 E(IMPR)=8.859 E(VDW )=19.370 E(ELEC)=57.368 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=7.775 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14618.211 E(kin)=3065.050 temperature=176.194 | | Etotal =-17683.261 grad(E)=21.056 E(BOND)=1402.432 E(ANGL)=951.320 | | E(DIHE)=2855.158 E(IMPR)=206.530 E(VDW )=1328.558 E(ELEC)=-24505.641 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=67.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.976 E(kin)=28.450 temperature=1.635 | | Etotal =114.226 grad(E)=0.274 E(BOND)=27.971 E(ANGL)=29.757 | | E(DIHE)=5.252 E(IMPR)=8.453 E(VDW )=53.672 E(ELEC)=132.155 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=6.484 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14782.066 E(kin)=3008.531 temperature=172.945 | | Etotal =-17790.597 grad(E)=20.848 E(BOND)=1409.969 E(ANGL)=938.184 | | E(DIHE)=2866.533 E(IMPR)=200.839 E(VDW )=1364.409 E(ELEC)=-24650.661 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=70.065 | | 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)=-14788.520 E(kin)=3044.498 temperature=175.013 | | Etotal =-17833.018 grad(E)=20.737 E(BOND)=1386.801 E(ANGL)=934.019 | | E(DIHE)=2853.740 E(IMPR)=199.024 E(VDW )=1372.729 E(ELEC)=-24658.732 | | E(HARM)=0.000 E(CDIH)=11.072 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)=9.829 E(kin)=18.488 temperature=1.063 | | Etotal =19.696 grad(E)=0.144 E(BOND)=20.268 E(ANGL)=10.457 | | E(DIHE)=4.760 E(IMPR)=7.044 E(VDW )=17.201 E(ELEC)=21.962 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=2.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14660.788 E(kin)=3059.912 temperature=175.899 | | Etotal =-17720.700 grad(E)=20.977 E(BOND)=1398.524 E(ANGL)=946.995 | | E(DIHE)=2854.804 E(IMPR)=204.654 E(VDW )=1339.601 E(ELEC)=-24543.914 | | E(HARM)=0.000 E(CDIH)=10.921 E(NCS )=0.000 E(NOE )=67.714 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.935 E(kin)=27.780 temperature=1.597 | | Etotal =118.692 grad(E)=0.284 E(BOND)=27.116 E(ANGL)=27.341 | | E(DIHE)=5.170 E(IMPR)=8.750 E(VDW )=50.993 E(ELEC)=132.717 | | E(HARM)=0.000 E(CDIH)=2.047 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.00160 0.00834 -0.00489 ang. mom. [amu A/ps] :-166292.29436 145494.88623 65220.67889 kin. ener. [Kcal/mol] : 0.03350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15145.793 E(kin)=2613.326 temperature=150.227 | | Etotal =-17759.119 grad(E)=20.995 E(BOND)=1399.033 E(ANGL)=971.160 | | E(DIHE)=2866.533 E(IMPR)=210.276 E(VDW )=1364.409 E(ELEC)=-24650.661 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=70.065 | | 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 754860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15611.841 E(kin)=2637.415 temperature=151.612 | | Etotal =-18249.256 grad(E)=19.757 E(BOND)=1316.713 E(ANGL)=846.750 | | E(DIHE)=2866.540 E(IMPR)=179.465 E(VDW )=1370.016 E(ELEC)=-24903.719 | | E(HARM)=0.000 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=65.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15432.016 E(kin)=2666.711 temperature=153.296 | | Etotal =-18098.727 grad(E)=20.023 E(BOND)=1320.180 E(ANGL)=859.501 | | E(DIHE)=2861.340 E(IMPR)=191.987 E(VDW )=1340.395 E(ELEC)=-24749.792 | | E(HARM)=0.000 E(CDIH)=12.859 E(NCS )=0.000 E(NOE )=64.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.322 E(kin)=31.121 temperature=1.789 | | Etotal =124.651 grad(E)=0.328 E(BOND)=26.032 E(ANGL)=22.452 | | E(DIHE)=4.422 E(IMPR)=7.650 E(VDW )=18.729 E(ELEC)=93.136 | | E(HARM)=0.000 E(CDIH)=2.212 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 755899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15720.398 E(kin)=2614.227 temperature=150.279 | | Etotal =-18334.625 grad(E)=19.354 E(BOND)=1297.892 E(ANGL)=807.029 | | E(DIHE)=2849.845 E(IMPR)=181.979 E(VDW )=1477.008 E(ELEC)=-25022.555 | | E(HARM)=0.000 E(CDIH)=12.226 E(NCS )=0.000 E(NOE )=61.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15670.888 E(kin)=2621.431 temperature=150.693 | | Etotal =-18292.319 grad(E)=19.633 E(BOND)=1300.809 E(ANGL)=826.999 | | E(DIHE)=2860.766 E(IMPR)=183.875 E(VDW )=1470.931 E(ELEC)=-25012.907 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=65.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.481 E(kin)=13.784 temperature=0.792 | | Etotal =31.664 grad(E)=0.127 E(BOND)=21.589 E(ANGL)=12.466 | | E(DIHE)=7.073 E(IMPR)=6.368 E(VDW )=41.659 E(ELEC)=55.299 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=4.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15551.452 E(kin)=2644.071 temperature=151.994 | | Etotal =-18195.523 grad(E)=19.828 E(BOND)=1310.494 E(ANGL)=843.250 | | E(DIHE)=2861.053 E(IMPR)=187.931 E(VDW )=1405.663 E(ELEC)=-24881.349 | | E(HARM)=0.000 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=65.017 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.024 E(kin)=33.043 temperature=1.899 | | Etotal =132.814 grad(E)=0.316 E(BOND)=25.801 E(ANGL)=24.369 | | E(DIHE)=5.905 E(IMPR)=8.123 E(VDW )=72.822 E(ELEC)=152.228 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=3.682 | | 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 757529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15754.877 E(kin)=2635.288 temperature=151.489 | | Etotal =-18390.164 grad(E)=19.204 E(BOND)=1281.827 E(ANGL)=807.513 | | E(DIHE)=2850.272 E(IMPR)=186.183 E(VDW )=1491.523 E(ELEC)=-25094.061 | | E(HARM)=0.000 E(CDIH)=9.574 E(NCS )=0.000 E(NOE )=77.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15714.473 E(kin)=2614.167 temperature=150.275 | | Etotal =-18328.640 grad(E)=19.561 E(BOND)=1303.968 E(ANGL)=823.030 | | E(DIHE)=2848.069 E(IMPR)=179.259 E(VDW )=1504.968 E(ELEC)=-25065.708 | | E(HARM)=0.000 E(CDIH)=9.566 E(NCS )=0.000 E(NOE )=68.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.414 E(kin)=22.187 temperature=1.275 | | Etotal =28.484 grad(E)=0.152 E(BOND)=23.818 E(ANGL)=12.433 | | E(DIHE)=5.526 E(IMPR)=7.609 E(VDW )=24.633 E(ELEC)=39.002 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=7.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15605.793 E(kin)=2634.103 temperature=151.421 | | Etotal =-18239.895 grad(E)=19.739 E(BOND)=1308.319 E(ANGL)=836.510 | | E(DIHE)=2856.725 E(IMPR)=185.041 E(VDW )=1438.765 E(ELEC)=-24942.802 | | E(HARM)=0.000 E(CDIH)=11.468 E(NCS )=0.000 E(NOE )=66.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.110 E(kin)=33.026 temperature=1.898 | | Etotal =126.365 grad(E)=0.301 E(BOND)=25.345 E(ANGL)=23.201 | | E(DIHE)=8.420 E(IMPR)=8.944 E(VDW )=77.000 E(ELEC)=153.326 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=5.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15741.877 E(kin)=2608.052 temperature=149.924 | | Etotal =-18349.928 grad(E)=19.778 E(BOND)=1326.745 E(ANGL)=818.713 | | E(DIHE)=2863.111 E(IMPR)=182.354 E(VDW )=1496.781 E(ELEC)=-25108.141 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=62.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15750.009 E(kin)=2607.840 temperature=149.911 | | Etotal =-18357.849 grad(E)=19.503 E(BOND)=1297.745 E(ANGL)=828.324 | | E(DIHE)=2854.216 E(IMPR)=178.187 E(VDW )=1481.261 E(ELEC)=-25069.728 | | E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=61.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.470 E(kin)=13.882 temperature=0.798 | | Etotal =13.863 grad(E)=0.137 E(BOND)=20.399 E(ANGL)=12.523 | | E(DIHE)=6.200 E(IMPR)=7.438 E(VDW )=11.956 E(ELEC)=25.763 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=3.815 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15641.847 E(kin)=2627.537 temperature=151.044 | | Etotal =-18269.384 grad(E)=19.680 E(BOND)=1305.675 E(ANGL)=834.463 | | E(DIHE)=2856.098 E(IMPR)=183.327 E(VDW )=1449.389 E(ELEC)=-24974.534 | | E(HARM)=0.000 E(CDIH)=11.165 E(NCS )=0.000 E(NOE )=65.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.011 E(kin)=31.552 temperature=1.814 | | Etotal =120.966 grad(E)=0.288 E(BOND)=24.633 E(ANGL)=21.342 | | E(DIHE)=7.997 E(IMPR)=9.090 E(VDW )=69.434 E(ELEC)=144.285 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=5.519 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.02197 0.00162 -0.01744 ang. mom. [amu A/ps] : 3050.61561 153182.99762 13644.99033 kin. ener. [Kcal/mol] : 0.27533 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16153.832 E(kin)=2161.585 temperature=124.259 | | Etotal =-18315.417 grad(E)=19.953 E(BOND)=1326.745 E(ANGL)=847.399 | | E(DIHE)=2863.111 E(IMPR)=188.179 E(VDW )=1496.781 E(ELEC)=-25108.141 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=62.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16617.316 E(kin)=2226.509 temperature=127.991 | | Etotal =-18843.826 grad(E)=17.916 E(BOND)=1214.393 E(ANGL)=724.156 | | E(DIHE)=2849.884 E(IMPR)=161.805 E(VDW )=1481.337 E(ELEC)=-25360.034 | | E(HARM)=0.000 E(CDIH)=11.805 E(NCS )=0.000 E(NOE )=72.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16430.766 E(kin)=2231.370 temperature=128.270 | | Etotal =-18662.136 grad(E)=18.601 E(BOND)=1216.965 E(ANGL)=763.504 | | E(DIHE)=2854.229 E(IMPR)=168.777 E(VDW )=1470.946 E(ELEC)=-25209.659 | | E(HARM)=0.000 E(CDIH)=10.556 E(NCS )=0.000 E(NOE )=62.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.189 E(kin)=29.462 temperature=1.694 | | Etotal =124.880 grad(E)=0.341 E(BOND)=30.123 E(ANGL)=28.259 | | E(DIHE)=7.000 E(IMPR)=6.741 E(VDW )=13.594 E(ELEC)=89.571 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=3.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16691.339 E(kin)=2186.612 temperature=125.697 | | Etotal =-18877.950 grad(E)=18.011 E(BOND)=1234.438 E(ANGL)=695.073 | | E(DIHE)=2850.321 E(IMPR)=164.228 E(VDW )=1613.342 E(ELEC)=-25516.457 | | E(HARM)=0.000 E(CDIH)=14.097 E(NCS )=0.000 E(NOE )=67.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16662.033 E(kin)=2182.776 temperature=125.477 | | Etotal =-18844.809 grad(E)=18.149 E(BOND)=1199.469 E(ANGL)=724.202 | | E(DIHE)=2849.511 E(IMPR)=170.271 E(VDW )=1580.929 E(ELEC)=-25446.472 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=65.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.181 E(kin)=18.030 temperature=1.036 | | Etotal =22.331 grad(E)=0.145 E(BOND)=26.935 E(ANGL)=11.226 | | E(DIHE)=3.224 E(IMPR)=5.074 E(VDW )=53.595 E(ELEC)=64.049 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=4.650 | | 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)=-16546.399 E(kin)=2207.073 temperature=126.873 | | Etotal =-18753.473 grad(E)=18.375 E(BOND)=1208.217 E(ANGL)=743.853 | | E(DIHE)=2851.870 E(IMPR)=169.524 E(VDW )=1525.938 E(ELEC)=-25328.065 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=64.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.713 E(kin)=34.451 temperature=1.980 | | Etotal =128.021 grad(E)=0.346 E(BOND)=29.883 E(ANGL)=29.128 | | E(DIHE)=5.938 E(IMPR)=6.012 E(VDW )=67.473 E(ELEC)=141.714 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=4.610 | | 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 763369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16684.418 E(kin)=2189.479 temperature=125.862 | | Etotal =-18873.897 grad(E)=18.108 E(BOND)=1196.334 E(ANGL)=726.450 | | E(DIHE)=2844.070 E(IMPR)=166.636 E(VDW )=1500.552 E(ELEC)=-25376.584 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=59.497 | | 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)=-16702.214 E(kin)=2173.987 temperature=124.971 | | Etotal =-18876.201 grad(E)=18.060 E(BOND)=1187.829 E(ANGL)=730.487 | | E(DIHE)=2848.699 E(IMPR)=163.788 E(VDW )=1539.287 E(ELEC)=-25421.264 | | E(HARM)=0.000 E(CDIH)=10.414 E(NCS )=0.000 E(NOE )=64.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.312 E(kin)=14.896 temperature=0.856 | | Etotal =16.923 grad(E)=0.155 E(BOND)=25.638 E(ANGL)=8.386 | | E(DIHE)=3.578 E(IMPR)=4.557 E(VDW )=45.153 E(ELEC)=57.802 | | E(HARM)=0.000 E(CDIH)=1.247 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 150 steps ----------------------------- | E(kin)+E(total)=-16598.337 E(kin)=2196.045 temperature=126.239 | | Etotal =-18794.382 grad(E)=18.270 E(BOND)=1201.421 E(ANGL)=739.398 | | E(DIHE)=2850.813 E(IMPR)=167.612 E(VDW )=1530.387 E(ELEC)=-25359.131 | | E(HARM)=0.000 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=64.352 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.499 E(kin)=33.294 temperature=1.914 | | Etotal =119.870 grad(E)=0.331 E(BOND)=30.113 E(ANGL)=25.075 | | E(DIHE)=5.478 E(IMPR)=6.192 E(VDW )=61.272 E(ELEC)=128.189 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=4.267 | | 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 764748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16715.587 E(kin)=2187.806 temperature=125.766 | | Etotal =-18903.393 grad(E)=18.145 E(BOND)=1219.459 E(ANGL)=725.911 | | E(DIHE)=2861.023 E(IMPR)=162.313 E(VDW )=1502.469 E(ELEC)=-25453.504 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=70.229 | | 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)=-16700.927 E(kin)=2178.637 temperature=125.239 | | Etotal =-18879.564 grad(E)=18.045 E(BOND)=1186.145 E(ANGL)=731.053 | | E(DIHE)=2855.316 E(IMPR)=161.777 E(VDW )=1491.489 E(ELEC)=-25382.105 | | E(HARM)=0.000 E(CDIH)=10.778 E(NCS )=0.000 E(NOE )=65.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.552 E(kin)=12.223 temperature=0.703 | | Etotal =13.456 grad(E)=0.127 E(BOND)=22.074 E(ANGL)=13.799 | | E(DIHE)=6.856 E(IMPR)=6.480 E(VDW )=10.732 E(ELEC)=30.911 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=3.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16623.985 E(kin)=2191.693 temperature=125.989 | | Etotal =-18815.677 grad(E)=18.214 E(BOND)=1197.602 E(ANGL)=737.312 | | E(DIHE)=2851.939 E(IMPR)=166.153 E(VDW )=1520.663 E(ELEC)=-25364.875 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=64.759 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.636 E(kin)=30.423 temperature=1.749 | | Etotal =110.374 grad(E)=0.310 E(BOND)=29.080 E(ANGL)=23.070 | | E(DIHE)=6.170 E(IMPR)=6.755 E(VDW )=55.930 E(ELEC)=112.526 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=4.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.01261 0.00489 0.01624 ang. mom. [amu A/ps] : -37078.26016 45795.41664 -58239.54782 kin. ener. [Kcal/mol] : 0.15582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17148.911 E(kin)=1731.047 temperature=99.509 | | Etotal =-18879.959 grad(E)=18.267 E(BOND)=1219.459 E(ANGL)=749.345 | | E(DIHE)=2861.023 E(IMPR)=162.313 E(VDW )=1502.469 E(ELEC)=-25453.504 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=70.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17582.789 E(kin)=1741.422 temperature=100.105 | | Etotal =-19324.210 grad(E)=16.710 E(BOND)=1134.295 E(ANGL)=645.374 | | E(DIHE)=2852.057 E(IMPR)=142.792 E(VDW )=1545.990 E(ELEC)=-25714.991 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=62.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17430.918 E(kin)=1792.510 temperature=103.042 | | Etotal =-19223.428 grad(E)=16.778 E(BOND)=1119.683 E(ANGL)=660.026 | | E(DIHE)=2857.390 E(IMPR)=147.248 E(VDW )=1502.379 E(ELEC)=-25585.115 | | E(HARM)=0.000 E(CDIH)=9.551 E(NCS )=0.000 E(NOE )=65.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.813 E(kin)=34.569 temperature=1.987 | | Etotal =114.603 grad(E)=0.429 E(BOND)=28.172 E(ANGL)=23.961 | | E(DIHE)=4.904 E(IMPR)=6.908 E(VDW )=24.506 E(ELEC)=90.007 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=1.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17694.975 E(kin)=1747.064 temperature=100.430 | | Etotal =-19442.039 grad(E)=16.143 E(BOND)=1120.180 E(ANGL)=600.152 | | E(DIHE)=2847.087 E(IMPR)=133.640 E(VDW )=1655.927 E(ELEC)=-25873.841 | | E(HARM)=0.000 E(CDIH)=11.869 E(NCS )=0.000 E(NOE )=62.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17643.385 E(kin)=1752.858 temperature=100.763 | | Etotal =-19396.243 grad(E)=16.300 E(BOND)=1098.858 E(ANGL)=628.686 | | E(DIHE)=2848.481 E(IMPR)=139.554 E(VDW )=1622.843 E(ELEC)=-25808.765 | | E(HARM)=0.000 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=64.147 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.991 E(kin)=14.815 temperature=0.852 | | Etotal =33.753 grad(E)=0.212 E(BOND)=20.489 E(ANGL)=16.164 | | E(DIHE)=2.745 E(IMPR)=4.359 E(VDW )=38.872 E(ELEC)=64.617 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=1.791 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17537.151 E(kin)=1772.684 temperature=101.903 | | Etotal =-19309.835 grad(E)=16.539 E(BOND)=1109.271 E(ANGL)=644.356 | | E(DIHE)=2852.935 E(IMPR)=143.401 E(VDW )=1562.611 E(ELEC)=-25696.940 | | E(HARM)=0.000 E(CDIH)=9.752 E(NCS )=0.000 E(NOE )=64.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.396 E(kin)=33.171 temperature=1.907 | | Etotal =120.842 grad(E)=0.414 E(BOND)=26.743 E(ANGL)=25.754 | | E(DIHE)=5.970 E(IMPR)=6.940 E(VDW )=68.438 E(ELEC)=136.540 | | E(HARM)=0.000 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=1.963 | | 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 769360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17735.840 E(kin)=1738.732 temperature=99.951 | | Etotal =-19474.571 grad(E)=15.982 E(BOND)=1098.670 E(ANGL)=613.684 | | E(DIHE)=2855.460 E(IMPR)=144.233 E(VDW )=1695.158 E(ELEC)=-25958.017 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=66.464 | | 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)=-17722.325 E(kin)=1744.258 temperature=100.269 | | Etotal =-19466.583 grad(E)=16.129 E(BOND)=1099.176 E(ANGL)=611.678 | | E(DIHE)=2855.578 E(IMPR)=139.434 E(VDW )=1704.565 E(ELEC)=-25952.692 | | E(HARM)=0.000 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=64.872 | | 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)=14.697 E(kin)=10.813 temperature=0.622 | | Etotal =15.875 grad(E)=0.150 E(BOND)=22.361 E(ANGL)=10.328 | | E(DIHE)=3.312 E(IMPR)=4.409 E(VDW )=21.948 E(ELEC)=45.940 | | E(HARM)=0.000 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=3.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17598.876 E(kin)=1763.209 temperature=101.358 | | Etotal =-19362.084 grad(E)=16.402 E(BOND)=1105.906 E(ANGL)=633.463 | | E(DIHE)=2853.816 E(IMPR)=142.078 E(VDW )=1609.929 E(ELEC)=-25782.191 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=64.810 | | 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)=148.256 E(kin)=30.856 temperature=1.774 | | Etotal =123.609 grad(E)=0.399 E(BOND)=25.809 E(ANGL)=26.740 | | E(DIHE)=5.382 E(IMPR)=6.487 E(VDW )=88.097 E(ELEC)=166.336 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17712.863 E(kin)=1733.836 temperature=99.669 | | Etotal =-19446.699 grad(E)=16.228 E(BOND)=1102.046 E(ANGL)=657.466 | | E(DIHE)=2851.383 E(IMPR)=143.968 E(VDW )=1617.802 E(ELEC)=-25888.278 | | E(HARM)=0.000 E(CDIH)=9.608 E(NCS )=0.000 E(NOE )=59.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17726.731 E(kin)=1736.987 temperature=99.851 | | Etotal =-19463.718 grad(E)=16.119 E(BOND)=1095.418 E(ANGL)=624.671 | | E(DIHE)=2855.161 E(IMPR)=137.242 E(VDW )=1634.932 E(ELEC)=-25883.766 | | E(HARM)=0.000 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=62.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.687 E(kin)=14.427 temperature=0.829 | | Etotal =19.886 grad(E)=0.124 E(BOND)=21.992 E(ANGL)=13.849 | | E(DIHE)=3.324 E(IMPR)=4.210 E(VDW )=24.471 E(ELEC)=35.183 | | E(HARM)=0.000 E(CDIH)=1.084 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 200 steps ----------------------------- | E(kin)+E(total)=-17630.839 E(kin)=1756.653 temperature=100.981 | | Etotal =-19387.493 grad(E)=16.331 E(BOND)=1103.284 E(ANGL)=631.265 | | E(DIHE)=2854.152 E(IMPR)=140.869 E(VDW )=1616.180 E(ELEC)=-25807.584 | | E(HARM)=0.000 E(CDIH)=10.022 E(NCS )=0.000 E(NOE )=64.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.014 E(kin)=29.917 temperature=1.720 | | Etotal =116.168 grad(E)=0.372 E(BOND)=25.320 E(ANGL)=24.469 | | E(DIHE)=4.982 E(IMPR)=6.355 E(VDW )=78.024 E(ELEC)=151.640 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=2.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.00583 0.00331 -0.00518 ang. mom. [amu A/ps] : -8829.09475 27389.77709 -23714.80836 kin. ener. [Kcal/mol] : 0.02503 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18125.632 E(kin)=1321.067 temperature=75.941 | | Etotal =-19446.699 grad(E)=16.228 E(BOND)=1102.046 E(ANGL)=657.466 | | E(DIHE)=2851.383 E(IMPR)=143.968 E(VDW )=1617.802 E(ELEC)=-25888.278 | | E(HARM)=0.000 E(CDIH)=9.608 E(NCS )=0.000 E(NOE )=59.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18588.619 E(kin)=1327.968 temperature=76.338 | | Etotal =-19916.587 grad(E)=14.216 E(BOND)=1007.324 E(ANGL)=535.100 | | E(DIHE)=2841.963 E(IMPR)=121.396 E(VDW )=1671.973 E(ELEC)=-26174.861 | | E(HARM)=0.000 E(CDIH)=11.302 E(NCS )=0.000 E(NOE )=69.217 | | 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)=-18419.868 E(kin)=1361.103 temperature=78.243 | | Etotal =-19780.971 grad(E)=14.574 E(BOND)=1020.736 E(ANGL)=553.265 | | E(DIHE)=2845.938 E(IMPR)=124.460 E(VDW )=1609.190 E(ELEC)=-26007.901 | | E(HARM)=0.000 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=63.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.191 E(kin)=32.639 temperature=1.876 | | Etotal =119.938 grad(E)=0.511 E(BOND)=21.077 E(ANGL)=27.622 | | E(DIHE)=5.734 E(IMPR)=4.915 E(VDW )=34.319 E(ELEC)=101.402 | | E(HARM)=0.000 E(CDIH)=1.202 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 772206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18682.823 E(kin)=1306.701 temperature=75.116 | | Etotal =-19989.524 grad(E)=13.748 E(BOND)=1002.047 E(ANGL)=500.628 | | E(DIHE)=2846.266 E(IMPR)=120.694 E(VDW )=1734.749 E(ELEC)=-26265.167 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=59.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18642.820 E(kin)=1315.288 temperature=75.609 | | Etotal =-19958.107 grad(E)=14.010 E(BOND)=995.745 E(ANGL)=525.071 | | E(DIHE)=2842.192 E(IMPR)=117.823 E(VDW )=1695.744 E(ELEC)=-26207.088 | | E(HARM)=0.000 E(CDIH)=9.491 E(NCS )=0.000 E(NOE )=62.915 | | 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)=25.492 E(kin)=14.060 temperature=0.808 | | Etotal =27.302 grad(E)=0.281 E(BOND)=16.626 E(ANGL)=13.902 | | E(DIHE)=1.851 E(IMPR)=3.672 E(VDW )=15.581 E(ELEC)=30.867 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=2.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18531.344 E(kin)=1338.195 temperature=76.926 | | Etotal =-19869.539 grad(E)=14.292 E(BOND)=1008.240 E(ANGL)=539.168 | | E(DIHE)=2844.065 E(IMPR)=121.141 E(VDW )=1652.467 E(ELEC)=-26107.494 | | E(HARM)=0.000 E(CDIH)=9.613 E(NCS )=0.000 E(NOE )=63.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.669 E(kin)=34.004 temperature=1.955 | | Etotal =124.135 grad(E)=0.499 E(BOND)=22.726 E(ANGL)=26.016 | | E(DIHE)=4.654 E(IMPR)=5.462 E(VDW )=50.825 E(ELEC)=124.645 | | E(HARM)=0.000 E(CDIH)=1.155 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 773141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18664.956 E(kin)=1328.978 temperature=76.396 | | Etotal =-19993.934 grad(E)=13.695 E(BOND)=1006.173 E(ANGL)=512.504 | | E(DIHE)=2856.098 E(IMPR)=116.094 E(VDW )=1700.723 E(ELEC)=-26255.529 | | E(HARM)=0.000 E(CDIH)=9.460 E(NCS )=0.000 E(NOE )=60.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18669.381 E(kin)=1303.009 temperature=74.903 | | Etotal =-19972.390 grad(E)=13.941 E(BOND)=994.504 E(ANGL)=521.360 | | E(DIHE)=2848.519 E(IMPR)=118.718 E(VDW )=1737.873 E(ELEC)=-26266.200 | | E(HARM)=0.000 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=62.582 | | 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)=6.204 E(kin)=10.940 temperature=0.629 | | Etotal =11.959 grad(E)=0.197 E(BOND)=11.757 E(ANGL)=10.213 | | E(DIHE)=3.870 E(IMPR)=3.798 E(VDW )=17.414 E(ELEC)=15.344 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=2.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18577.356 E(kin)=1326.467 temperature=76.252 | | Etotal =-19903.823 grad(E)=14.175 E(BOND)=1003.662 E(ANGL)=533.232 | | E(DIHE)=2845.550 E(IMPR)=120.334 E(VDW )=1680.936 E(ELEC)=-26160.396 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=63.034 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.939 E(kin)=32.952 temperature=1.894 | | Etotal =112.568 grad(E)=0.454 E(BOND)=20.792 E(ANGL)=23.590 | | E(DIHE)=4.883 E(IMPR)=5.099 E(VDW )=58.687 E(ELEC)=126.622 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18658.189 E(kin)=1291.473 temperature=74.240 | | Etotal =-19949.663 grad(E)=14.031 E(BOND)=1015.451 E(ANGL)=540.653 | | E(DIHE)=2852.648 E(IMPR)=112.560 E(VDW )=1686.665 E(ELEC)=-26230.056 | | E(HARM)=0.000 E(CDIH)=10.549 E(NCS )=0.000 E(NOE )=61.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18670.538 E(kin)=1303.213 temperature=74.915 | | Etotal =-19973.750 grad(E)=13.942 E(BOND)=993.232 E(ANGL)=528.111 | | E(DIHE)=2853.502 E(IMPR)=116.560 E(VDW )=1683.529 E(ELEC)=-26220.323 | | E(HARM)=0.000 E(CDIH)=9.809 E(NCS )=0.000 E(NOE )=61.829 | | 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)=6.661 E(kin)=9.367 temperature=0.538 | | Etotal =12.452 grad(E)=0.149 E(BOND)=11.963 E(ANGL)=7.343 | | E(DIHE)=1.657 E(IMPR)=3.525 E(VDW )=9.792 E(ELEC)=13.856 | | E(HARM)=0.000 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=1.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18600.652 E(kin)=1320.653 temperature=75.918 | | Etotal =-19921.305 grad(E)=14.117 E(BOND)=1001.054 E(ANGL)=531.952 | | E(DIHE)=2847.538 E(IMPR)=119.390 E(VDW )=1681.584 E(ELEC)=-26175.378 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=62.733 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.774 E(kin)=30.622 temperature=1.760 | | Etotal =102.270 grad(E)=0.413 E(BOND)=19.504 E(ANGL)=20.875 | | E(DIHE)=5.516 E(IMPR)=5.027 E(VDW )=51.072 E(ELEC)=112.899 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=2.474 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.00290 0.01456 -0.01248 ang. mom. [amu A/ps] : 61435.73322 45775.64617 31461.07988 kin. ener. [Kcal/mol] : 0.13119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19078.411 E(kin)=871.252 temperature=50.084 | | Etotal =-19949.663 grad(E)=14.031 E(BOND)=1015.451 E(ANGL)=540.653 | | E(DIHE)=2852.648 E(IMPR)=112.560 E(VDW )=1686.665 E(ELEC)=-26230.056 | | E(HARM)=0.000 E(CDIH)=10.549 E(NCS )=0.000 E(NOE )=61.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19550.556 E(kin)=889.060 temperature=51.108 | | Etotal =-20439.616 grad(E)=11.426 E(BOND)=904.569 E(ANGL)=429.550 | | E(DIHE)=2842.701 E(IMPR)=97.384 E(VDW )=1730.414 E(ELEC)=-26516.816 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=64.032 | | 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)=-19382.189 E(kin)=927.251 temperature=53.303 | | Etotal =-20309.441 grad(E)=11.973 E(BOND)=906.332 E(ANGL)=449.601 | | E(DIHE)=2848.175 E(IMPR)=103.841 E(VDW )=1679.198 E(ELEC)=-26367.508 | | E(HARM)=0.000 E(CDIH)=9.144 E(NCS )=0.000 E(NOE )=61.776 | | 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)=145.576 E(kin)=34.788 temperature=2.000 | | Etotal =118.902 grad(E)=0.536 E(BOND)=22.314 E(ANGL)=22.960 | | E(DIHE)=4.746 E(IMPR)=4.179 E(VDW )=23.298 E(ELEC)=85.633 | | E(HARM)=0.000 E(CDIH)=1.226 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 776538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19626.878 E(kin)=874.488 temperature=50.270 | | Etotal =-20501.366 grad(E)=11.126 E(BOND)=908.159 E(ANGL)=417.827 | | E(DIHE)=2836.478 E(IMPR)=94.166 E(VDW )=1823.601 E(ELEC)=-26650.644 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=60.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19593.449 E(kin)=878.523 temperature=50.502 | | Etotal =-20471.972 grad(E)=11.327 E(BOND)=892.275 E(ANGL)=431.127 | | E(DIHE)=2834.690 E(IMPR)=95.554 E(VDW )=1787.997 E(ELEC)=-26585.760 | | E(HARM)=0.000 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=62.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.485 E(kin)=11.273 temperature=0.648 | | Etotal =21.707 grad(E)=0.194 E(BOND)=15.525 E(ANGL)=7.711 | | E(DIHE)=3.087 E(IMPR)=1.919 E(VDW )=33.321 E(ELEC)=47.186 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=2.335 | | 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)=-19487.819 E(kin)=902.887 temperature=51.902 | | Etotal =-20390.706 grad(E)=11.650 E(BOND)=899.303 E(ANGL)=440.364 | | E(DIHE)=2841.432 E(IMPR)=99.697 E(VDW )=1733.598 E(ELEC)=-26476.634 | | E(HARM)=0.000 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=62.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.201 E(kin)=35.528 temperature=2.042 | | Etotal =117.935 grad(E)=0.516 E(BOND)=20.466 E(ANGL)=19.458 | | E(DIHE)=7.842 E(IMPR)=5.267 E(VDW )=61.529 E(ELEC)=129.183 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=2.281 | | 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 777440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19617.101 E(kin)=862.999 temperature=49.609 | | Etotal =-20480.100 grad(E)=11.286 E(BOND)=905.177 E(ANGL)=432.074 | | E(DIHE)=2845.508 E(IMPR)=105.542 E(VDW )=1784.874 E(ELEC)=-26624.740 | | E(HARM)=0.000 E(CDIH)=9.069 E(NCS )=0.000 E(NOE )=62.397 | | 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)=-19621.185 E(kin)=868.487 temperature=49.925 | | Etotal =-20489.672 grad(E)=11.245 E(BOND)=888.486 E(ANGL)=427.564 | | E(DIHE)=2841.481 E(IMPR)=96.531 E(VDW )=1801.412 E(ELEC)=-26616.888 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=62.316 | | 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)=4.099 E(kin)=7.692 temperature=0.442 | | Etotal =8.180 grad(E)=0.091 E(BOND)=16.630 E(ANGL)=6.452 | | E(DIHE)=4.159 E(IMPR)=4.020 E(VDW )=17.441 E(ELEC)=16.449 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=1.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19532.275 E(kin)=891.420 temperature=51.243 | | Etotal =-20423.695 grad(E)=11.515 E(BOND)=895.697 E(ANGL)=436.098 | | E(DIHE)=2841.449 E(IMPR)=98.642 E(VDW )=1756.202 E(ELEC)=-26523.386 | | E(HARM)=0.000 E(CDIH)=9.468 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 150 steps ----------------------- | E(kin)+E(total)=136.384 E(kin)=33.529 temperature=1.927 | | Etotal =107.103 grad(E)=0.466 E(BOND)=19.936 E(ANGL)=17.398 | | E(DIHE)=6.838 E(IMPR)=5.110 E(VDW )=60.392 E(ELEC)=124.848 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=2.162 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19605.637 E(kin)=854.559 temperature=49.124 | | Etotal =-20460.196 grad(E)=11.377 E(BOND)=919.725 E(ANGL)=445.325 | | E(DIHE)=2841.096 E(IMPR)=99.133 E(VDW )=1753.486 E(ELEC)=-26586.000 | | E(HARM)=0.000 E(CDIH)=10.441 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19612.381 E(kin)=868.270 temperature=49.912 | | Etotal =-20480.652 grad(E)=11.265 E(BOND)=891.114 E(ANGL)=429.406 | | E(DIHE)=2844.653 E(IMPR)=97.832 E(VDW )=1755.509 E(ELEC)=-26569.817 | | E(HARM)=0.000 E(CDIH)=8.980 E(NCS )=0.000 E(NOE )=61.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.918 E(kin)=5.951 temperature=0.342 | | Etotal =7.277 grad(E)=0.067 E(BOND)=16.517 E(ANGL)=6.619 | | E(DIHE)=1.900 E(IMPR)=3.205 E(VDW )=21.074 E(ELEC)=26.756 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=2.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19552.301 E(kin)=885.633 temperature=50.911 | | Etotal =-20437.934 grad(E)=11.452 E(BOND)=894.552 E(ANGL)=434.425 | | E(DIHE)=2842.250 E(IMPR)=98.439 E(VDW )=1756.029 E(ELEC)=-26534.993 | | E(HARM)=0.000 E(CDIH)=9.346 E(NCS )=0.000 E(NOE )=62.019 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.116 E(kin)=30.862 temperature=1.774 | | Etotal =96.046 grad(E)=0.419 E(BOND)=19.241 E(ANGL)=15.696 | | E(DIHE)=6.156 E(IMPR)=4.719 E(VDW )=53.353 E(ELEC)=110.786 | | E(HARM)=0.000 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=2.345 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : -0.00518 -0.00456 0.00754 ang. mom. [amu A/ps] : 60114.31580 -18277.79885 7118.89982 kin. ener. [Kcal/mol] : 0.03645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20020.669 E(kin)=439.527 temperature=25.266 | | Etotal =-20460.196 grad(E)=11.377 E(BOND)=919.725 E(ANGL)=445.325 | | E(DIHE)=2841.096 E(IMPR)=99.133 E(VDW )=1753.486 E(ELEC)=-26586.000 | | E(HARM)=0.000 E(CDIH)=10.441 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20485.414 E(kin)=452.796 temperature=26.029 | | Etotal =-20938.210 grad(E)=7.969 E(BOND)=803.514 E(ANGL)=347.233 | | E(DIHE)=2837.199 E(IMPR)=79.321 E(VDW )=1807.125 E(ELEC)=-26884.812 | | E(HARM)=0.000 E(CDIH)=8.579 E(NCS )=0.000 E(NOE )=63.633 | | 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)=-20324.178 E(kin)=491.388 temperature=28.247 | | Etotal =-20815.566 grad(E)=8.664 E(BOND)=800.014 E(ANGL)=358.066 | | E(DIHE)=2840.692 E(IMPR)=81.733 E(VDW )=1736.154 E(ELEC)=-26701.347 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=60.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.701 E(kin)=34.695 temperature=1.994 | | Etotal =111.989 grad(E)=0.688 E(BOND)=23.073 E(ANGL)=21.910 | | E(DIHE)=1.368 E(IMPR)=4.739 E(VDW )=34.285 E(ELEC)=99.453 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=1.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20547.013 E(kin)=441.607 temperature=25.386 | | Etotal =-20988.619 grad(E)=7.596 E(BOND)=808.762 E(ANGL)=324.767 | | E(DIHE)=2831.891 E(IMPR)=76.021 E(VDW )=1876.525 E(ELEC)=-26975.208 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=60.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20522.446 E(kin)=442.055 temperature=25.412 | | Etotal =-20964.502 grad(E)=7.841 E(BOND)=784.456 E(ANGL)=335.190 | | E(DIHE)=2835.680 E(IMPR)=77.295 E(VDW )=1850.985 E(ELEC)=-26918.006 | | E(HARM)=0.000 E(CDIH)=8.637 E(NCS )=0.000 E(NOE )=61.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.170 E(kin)=8.989 temperature=0.517 | | Etotal =16.358 grad(E)=0.230 E(BOND)=16.570 E(ANGL)=8.428 | | E(DIHE)=2.925 E(IMPR)=1.489 E(VDW )=22.298 E(ELEC)=34.131 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=1.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20423.312 E(kin)=466.722 temperature=26.829 | | Etotal =-20890.034 grad(E)=8.253 E(BOND)=792.235 E(ANGL)=346.628 | | E(DIHE)=2838.186 E(IMPR)=79.514 E(VDW )=1793.569 E(ELEC)=-26809.677 | | E(HARM)=0.000 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=60.942 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.914 E(kin)=35.365 temperature=2.033 | | Etotal =109.316 grad(E)=0.657 E(BOND)=21.540 E(ANGL)=20.158 | | E(DIHE)=3.390 E(IMPR)=4.155 E(VDW )=64.287 E(ELEC)=131.389 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=1.967 | | 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 780923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20546.997 E(kin)=441.760 temperature=25.395 | | Etotal =-20988.757 grad(E)=7.673 E(BOND)=786.375 E(ANGL)=320.046 | | E(DIHE)=2840.320 E(IMPR)=74.007 E(VDW )=1825.215 E(ELEC)=-26903.399 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=59.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20549.394 E(kin)=434.984 temperature=25.005 | | Etotal =-20984.379 grad(E)=7.725 E(BOND)=782.675 E(ANGL)=330.325 | | E(DIHE)=2834.848 E(IMPR)=74.809 E(VDW )=1867.768 E(ELEC)=-26943.132 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=59.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.669 E(kin)=6.722 temperature=0.386 | | Etotal =7.020 grad(E)=0.166 E(BOND)=13.304 E(ANGL)=5.450 | | E(DIHE)=2.058 E(IMPR)=1.613 E(VDW )=17.996 E(ELEC)=22.636 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=0.508 | | 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)=-20465.339 E(kin)=456.143 temperature=26.221 | | Etotal =-20921.482 grad(E)=8.077 E(BOND)=789.049 E(ANGL)=341.194 | | E(DIHE)=2837.073 E(IMPR)=77.946 E(VDW )=1818.302 E(ELEC)=-26854.162 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=60.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.510 E(kin)=32.752 temperature=1.883 | | Etotal =99.805 grad(E)=0.599 E(BOND)=19.714 E(ANGL)=18.435 | | E(DIHE)=3.399 E(IMPR)=4.159 E(VDW )=63.927 E(ELEC)=125.050 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=1.752 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20514.892 E(kin)=419.056 temperature=24.089 | | Etotal =-20933.948 grad(E)=8.132 E(BOND)=789.324 E(ANGL)=340.189 | | E(DIHE)=2837.009 E(IMPR)=77.713 E(VDW )=1804.808 E(ELEC)=-26852.846 | | E(HARM)=0.000 E(CDIH)=8.829 E(NCS )=0.000 E(NOE )=61.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20534.883 E(kin)=430.652 temperature=24.756 | | Etotal =-20965.534 grad(E)=7.789 E(BOND)=778.208 E(ANGL)=331.751 | | E(DIHE)=2839.823 E(IMPR)=76.491 E(VDW )=1796.352 E(ELEC)=-26855.880 | | E(HARM)=0.000 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=59.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.082 E(kin)=4.947 temperature=0.284 | | Etotal =12.625 grad(E)=0.143 E(BOND)=12.810 E(ANGL)=6.377 | | E(DIHE)=1.224 E(IMPR)=1.632 E(VDW )=9.431 E(ELEC)=18.799 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=0.791 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20482.725 E(kin)=449.770 temperature=25.855 | | Etotal =-20932.495 grad(E)=8.005 E(BOND)=786.338 E(ANGL)=338.833 | | E(DIHE)=2837.760 E(IMPR)=77.582 E(VDW )=1812.815 E(ELEC)=-26854.591 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=60.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.240 E(kin)=30.536 temperature=1.755 | | Etotal =88.739 grad(E)=0.538 E(BOND)=18.829 E(ANGL)=16.786 | | E(DIHE)=3.234 E(IMPR)=3.746 E(VDW )=56.370 E(ELEC)=108.706 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=1.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78434 -6.88351 5.40199 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17508 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20933.948 grad(E)=8.132 E(BOND)=789.324 E(ANGL)=340.189 | | E(DIHE)=2837.009 E(IMPR)=77.713 E(VDW )=1804.808 E(ELEC)=-26852.846 | | E(HARM)=0.000 E(CDIH)=8.829 E(NCS )=0.000 E(NOE )=61.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20941.962 grad(E)=7.897 E(BOND)=785.612 E(ANGL)=336.796 | | E(DIHE)=2837.013 E(IMPR)=77.153 E(VDW )=1804.677 E(ELEC)=-26853.043 | | E(HARM)=0.000 E(CDIH)=8.813 E(NCS )=0.000 E(NOE )=61.017 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21003.490 grad(E)=5.898 E(BOND)=756.486 E(ANGL)=311.439 | | E(DIHE)=2837.085 E(IMPR)=73.112 E(VDW )=1803.570 E(ELEC)=-26854.825 | | E(HARM)=0.000 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=60.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21074.340 grad(E)=4.113 E(BOND)=716.258 E(ANGL)=289.608 | | E(DIHE)=2837.674 E(IMPR)=71.196 E(VDW )=1801.247 E(ELEC)=-26859.727 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=60.788 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21105.715 grad(E)=5.275 E(BOND)=691.806 E(ANGL)=280.032 | | E(DIHE)=2836.829 E(IMPR)=77.003 E(VDW )=1798.644 E(ELEC)=-26858.728 | | E(HARM)=0.000 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=60.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21106.223 grad(E)=4.661 E(BOND)=693.587 E(ANGL)=280.824 | | E(DIHE)=2836.914 E(IMPR)=73.608 E(VDW )=1798.916 E(ELEC)=-26858.840 | | E(HARM)=0.000 E(CDIH)=8.353 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21137.355 grad(E)=2.773 E(BOND)=681.551 E(ANGL)=272.045 | | E(DIHE)=2835.880 E(IMPR)=65.775 E(VDW )=1796.202 E(ELEC)=-26856.923 | | E(HARM)=0.000 E(CDIH)=8.201 E(NCS )=0.000 E(NOE )=59.914 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21137.373 grad(E)=2.707 E(BOND)=681.564 E(ANGL)=272.124 | | E(DIHE)=2835.902 E(IMPR)=65.619 E(VDW )=1796.259 E(ELEC)=-26856.967 | | E(HARM)=0.000 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=59.925 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21150.146 grad(E)=2.164 E(BOND)=677.400 E(ANGL)=268.513 | | E(DIHE)=2836.237 E(IMPR)=62.498 E(VDW )=1794.776 E(ELEC)=-26857.459 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=59.716 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21150.766 grad(E)=2.655 E(BOND)=676.731 E(ANGL)=267.845 | | E(DIHE)=2836.346 E(IMPR)=63.687 E(VDW )=1794.388 E(ELEC)=-26857.594 | | E(HARM)=0.000 E(CDIH)=8.170 E(NCS )=0.000 E(NOE )=59.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21164.616 grad(E)=2.750 E(BOND)=672.365 E(ANGL)=264.362 | | E(DIHE)=2836.865 E(IMPR)=63.358 E(VDW )=1791.726 E(ELEC)=-26860.776 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=59.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21164.695 grad(E)=2.965 E(BOND)=672.248 E(ANGL)=264.210 | | E(DIHE)=2836.912 E(IMPR)=63.987 E(VDW )=1791.521 E(ELEC)=-26861.033 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=59.340 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21181.392 grad(E)=2.032 E(BOND)=670.152 E(ANGL)=262.436 | | E(DIHE)=2836.710 E(IMPR)=60.276 E(VDW )=1788.469 E(ELEC)=-26866.360 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=59.018 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21182.078 grad(E)=2.426 E(BOND)=670.504 E(ANGL)=262.534 | | E(DIHE)=2836.677 E(IMPR)=61.295 E(VDW )=1787.780 E(ELEC)=-26867.675 | | E(HARM)=0.000 E(CDIH)=7.860 E(NCS )=0.000 E(NOE )=58.947 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21194.504 grad(E)=2.368 E(BOND)=669.036 E(ANGL)=261.227 | | E(DIHE)=2836.323 E(IMPR)=61.210 E(VDW )=1785.174 E(ELEC)=-26873.823 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=58.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21194.561 grad(E)=2.534 E(BOND)=669.125 E(ANGL)=261.251 | | E(DIHE)=2836.301 E(IMPR)=61.708 E(VDW )=1785.000 E(ELEC)=-26874.268 | | E(HARM)=0.000 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=58.729 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21209.850 grad(E)=1.987 E(BOND)=670.107 E(ANGL)=259.072 | | E(DIHE)=2835.984 E(IMPR)=59.936 E(VDW )=1782.243 E(ELEC)=-26883.439 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=58.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21210.661 grad(E)=2.454 E(BOND)=671.396 E(ANGL)=259.034 | | E(DIHE)=2835.910 E(IMPR)=61.276 E(VDW )=1781.550 E(ELEC)=-26886.077 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=58.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21229.030 grad(E)=1.925 E(BOND)=673.002 E(ANGL)=255.542 | | E(DIHE)=2836.072 E(IMPR)=60.763 E(VDW )=1778.175 E(ELEC)=-26899.195 | | E(HARM)=0.000 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=58.659 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21229.929 grad(E)=2.360 E(BOND)=674.798 E(ANGL)=255.616 | | E(DIHE)=2836.140 E(IMPR)=62.130 E(VDW )=1777.418 E(ELEC)=-26902.791 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=58.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21236.448 grad(E)=4.590 E(BOND)=679.946 E(ANGL)=255.196 | | E(DIHE)=2836.483 E(IMPR)=69.999 E(VDW )=1774.089 E(ELEC)=-26918.864 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=58.880 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21240.823 grad(E)=2.659 E(BOND)=676.401 E(ANGL)=254.683 | | E(DIHE)=2836.328 E(IMPR)=62.507 E(VDW )=1775.193 E(ELEC)=-26912.640 | | E(HARM)=0.000 E(CDIH)=7.910 E(NCS )=0.000 E(NOE )=58.795 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21250.252 grad(E)=2.004 E(BOND)=679.918 E(ANGL)=254.430 | | E(DIHE)=2836.422 E(IMPR)=61.220 E(VDW )=1773.337 E(ELEC)=-26922.156 | | E(HARM)=0.000 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=58.966 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21250.426 grad(E)=1.738 E(BOND)=679.162 E(ANGL)=254.288 | | E(DIHE)=2836.407 E(IMPR)=60.639 E(VDW )=1773.523 E(ELEC)=-26921.031 | | E(HARM)=0.000 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=58.945 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21256.256 grad(E)=1.270 E(BOND)=678.906 E(ANGL)=253.383 | | E(DIHE)=2836.353 E(IMPR)=59.314 E(VDW )=1772.987 E(ELEC)=-26923.891 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=59.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21257.516 grad(E)=1.793 E(BOND)=679.471 E(ANGL)=253.184 | | E(DIHE)=2836.336 E(IMPR)=60.023 E(VDW )=1772.664 E(ELEC)=-26925.971 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=59.135 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21263.292 grad(E)=2.462 E(BOND)=678.774 E(ANGL)=251.877 | | E(DIHE)=2836.086 E(IMPR)=60.843 E(VDW )=1772.172 E(ELEC)=-26930.223 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=59.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21263.498 grad(E)=2.057 E(BOND)=678.693 E(ANGL)=251.963 | | E(DIHE)=2836.121 E(IMPR)=59.948 E(VDW )=1772.226 E(ELEC)=-26929.559 | | E(HARM)=0.000 E(CDIH)=7.794 E(NCS )=0.000 E(NOE )=59.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21271.709 grad(E)=1.317 E(BOND)=677.112 E(ANGL)=250.778 | | E(DIHE)=2835.917 E(IMPR)=58.168 E(VDW )=1771.950 E(ELEC)=-26933.064 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=59.484 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21273.033 grad(E)=1.709 E(BOND)=677.075 E(ANGL)=250.755 | | E(DIHE)=2835.826 E(IMPR)=58.882 E(VDW )=1771.913 E(ELEC)=-26935.138 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=59.595 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21281.651 grad(E)=1.104 E(BOND)=674.085 E(ANGL)=250.408 | | E(DIHE)=2835.902 E(IMPR)=57.893 E(VDW )=1772.100 E(ELEC)=-26939.600 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=59.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21282.577 grad(E)=1.405 E(BOND)=673.919 E(ANGL)=250.840 | | E(DIHE)=2835.954 E(IMPR)=58.466 E(VDW )=1772.304 E(ELEC)=-26941.611 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=59.796 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21287.399 grad(E)=2.007 E(BOND)=672.581 E(ANGL)=250.300 | | E(DIHE)=2835.611 E(IMPR)=59.874 E(VDW )=1772.711 E(ELEC)=-26946.167 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=59.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21287.727 grad(E)=1.578 E(BOND)=672.509 E(ANGL)=250.205 | | E(DIHE)=2835.675 E(IMPR)=58.882 E(VDW )=1772.599 E(ELEC)=-26945.253 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=59.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.022 grad(E)=1.872 E(BOND)=671.969 E(ANGL)=249.358 | | E(DIHE)=2835.509 E(IMPR)=59.074 E(VDW )=1773.159 E(ELEC)=-26948.840 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=59.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21292.144 grad(E)=1.589 E(BOND)=671.909 E(ANGL)=249.392 | | E(DIHE)=2835.530 E(IMPR)=58.561 E(VDW )=1773.065 E(ELEC)=-26948.331 | | E(HARM)=0.000 E(CDIH)=7.889 E(NCS )=0.000 E(NOE )=59.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21297.772 grad(E)=1.445 E(BOND)=671.413 E(ANGL)=248.263 | | E(DIHE)=2835.678 E(IMPR)=58.240 E(VDW )=1773.774 E(ELEC)=-26952.779 | | E(HARM)=0.000 E(CDIH)=7.860 E(NCS )=0.000 E(NOE )=59.780 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21298.230 grad(E)=1.899 E(BOND)=671.605 E(ANGL)=248.098 | | E(DIHE)=2835.741 E(IMPR)=59.072 E(VDW )=1774.091 E(ELEC)=-26954.451 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=59.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21303.524 grad(E)=1.643 E(BOND)=673.097 E(ANGL)=247.975 | | E(DIHE)=2835.843 E(IMPR)=59.039 E(VDW )=1775.476 E(ELEC)=-26962.308 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=59.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21303.615 grad(E)=1.437 E(BOND)=672.794 E(ANGL)=247.898 | | E(DIHE)=2835.828 E(IMPR)=58.595 E(VDW )=1775.297 E(ELEC)=-26961.408 | | E(HARM)=0.000 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=59.657 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21308.287 grad(E)=1.038 E(BOND)=673.327 E(ANGL)=247.754 | | E(DIHE)=2835.532 E(IMPR)=58.080 E(VDW )=1776.127 E(ELEC)=-26966.306 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=59.574 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-21309.977 grad(E)=1.502 E(BOND)=674.902 E(ANGL)=248.221 | | E(DIHE)=2835.237 E(IMPR)=58.999 E(VDW )=1777.126 E(ELEC)=-26971.490 | | E(HARM)=0.000 E(CDIH)=7.533 E(NCS )=0.000 E(NOE )=59.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21313.446 grad(E)=2.393 E(BOND)=677.637 E(ANGL)=248.280 | | E(DIHE)=2834.715 E(IMPR)=60.995 E(VDW )=1779.309 E(ELEC)=-26981.180 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=59.364 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21314.349 grad(E)=1.577 E(BOND)=676.414 E(ANGL)=248.028 | | E(DIHE)=2834.870 E(IMPR)=59.065 E(VDW )=1778.575 E(ELEC)=-26978.164 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=59.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21318.704 grad(E)=1.314 E(BOND)=677.516 E(ANGL)=247.405 | | E(DIHE)=2834.718 E(IMPR)=58.716 E(VDW )=1780.409 E(ELEC)=-26984.189 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=59.327 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21318.704 grad(E)=1.308 E(BOND)=677.506 E(ANGL)=247.405 | | E(DIHE)=2834.718 E(IMPR)=58.707 E(VDW )=1780.401 E(ELEC)=-26984.163 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=59.327 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21322.685 grad(E)=0.859 E(BOND)=677.503 E(ANGL)=246.568 | | E(DIHE)=2834.934 E(IMPR)=57.797 E(VDW )=1781.909 E(ELEC)=-26987.971 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=59.281 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21323.170 grad(E)=1.108 E(BOND)=677.924 E(ANGL)=246.403 | | E(DIHE)=2835.048 E(IMPR)=58.079 E(VDW )=1782.694 E(ELEC)=-26989.832 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=59.261 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21327.232 grad(E)=0.913 E(BOND)=677.502 E(ANGL)=246.231 | | E(DIHE)=2834.991 E(IMPR)=57.613 E(VDW )=1784.502 E(ELEC)=-26994.516 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=59.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21327.548 grad(E)=1.179 E(BOND)=677.745 E(ANGL)=246.418 | | E(DIHE)=2834.978 E(IMPR)=57.905 E(VDW )=1785.202 E(ELEC)=-26996.224 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=59.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0004 ----------------------- | Etotal =-21330.046 grad(E)=2.229 E(BOND)=676.675 E(ANGL)=246.561 | | E(DIHE)=2834.660 E(IMPR)=59.924 E(VDW )=1787.684 E(ELEC)=-27002.122 | | E(HARM)=0.000 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=59.163 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21330.610 grad(E)=1.519 E(BOND)=676.762 E(ANGL)=246.365 | | E(DIHE)=2834.750 E(IMPR)=58.440 E(VDW )=1786.908 E(ELEC)=-27000.357 | | E(HARM)=0.000 E(CDIH)=7.354 E(NCS )=0.000 E(NOE )=59.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21334.139 grad(E)=1.010 E(BOND)=675.686 E(ANGL)=246.181 | | E(DIHE)=2834.705 E(IMPR)=58.130 E(VDW )=1788.601 E(ELEC)=-27004.094 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=59.185 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21334.222 grad(E)=1.161 E(BOND)=675.620 E(ANGL)=246.236 | | E(DIHE)=2834.700 E(IMPR)=58.383 E(VDW )=1788.920 E(ELEC)=-27004.761 | | E(HARM)=0.000 E(CDIH)=7.490 E(NCS )=0.000 E(NOE )=59.190 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21337.136 grad(E)=0.829 E(BOND)=674.205 E(ANGL)=245.569 | | E(DIHE)=2834.778 E(IMPR)=58.043 E(VDW )=1790.206 E(ELEC)=-27006.572 | | E(HARM)=0.000 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=59.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-21337.645 grad(E)=1.135 E(BOND)=673.668 E(ANGL)=245.372 | | E(DIHE)=2834.835 E(IMPR)=58.518 E(VDW )=1791.050 E(ELEC)=-27007.703 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=59.253 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21339.048 grad(E)=1.861 E(BOND)=672.968 E(ANGL)=245.042 | | E(DIHE)=2834.685 E(IMPR)=59.391 E(VDW )=1793.407 E(ELEC)=-27011.046 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=59.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21339.726 grad(E)=1.113 E(BOND)=673.012 E(ANGL)=245.019 | | E(DIHE)=2834.735 E(IMPR)=58.275 E(VDW )=1792.530 E(ELEC)=-27009.835 | | E(HARM)=0.000 E(CDIH)=7.273 E(NCS )=0.000 E(NOE )=59.265 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21342.138 grad(E)=0.786 E(BOND)=673.344 E(ANGL)=244.936 | | E(DIHE)=2834.592 E(IMPR)=57.621 E(VDW )=1793.981 E(ELEC)=-27013.099 | | E(HARM)=0.000 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=59.237 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21342.240 grad(E)=0.944 E(BOND)=673.555 E(ANGL)=244.990 | | E(DIHE)=2834.558 E(IMPR)=57.743 E(VDW )=1794.357 E(ELEC)=-27013.920 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=59.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.703 grad(E)=0.775 E(BOND)=674.453 E(ANGL)=244.882 | | E(DIHE)=2834.351 E(IMPR)=57.478 E(VDW )=1795.743 E(ELEC)=-27018.038 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=59.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21345.089 grad(E)=1.095 E(BOND)=675.280 E(ANGL)=245.020 | | E(DIHE)=2834.238 E(IMPR)=57.818 E(VDW )=1796.577 E(ELEC)=-27020.431 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=59.135 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21347.010 grad(E)=1.476 E(BOND)=676.747 E(ANGL)=244.890 | | E(DIHE)=2834.145 E(IMPR)=58.342 E(VDW )=1798.967 E(ELEC)=-27026.378 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=59.064 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21347.238 grad(E)=1.082 E(BOND)=676.270 E(ANGL)=244.845 | | E(DIHE)=2834.165 E(IMPR)=57.730 E(VDW )=1798.365 E(ELEC)=-27024.920 | | E(HARM)=0.000 E(CDIH)=7.227 E(NCS )=0.000 E(NOE )=59.080 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21349.675 grad(E)=0.936 E(BOND)=676.629 E(ANGL)=244.394 | | E(DIHE)=2834.203 E(IMPR)=57.656 E(VDW )=1800.174 E(ELEC)=-27028.923 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=59.052 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21349.742 grad(E)=1.097 E(BOND)=676.810 E(ANGL)=244.379 | | E(DIHE)=2834.212 E(IMPR)=57.846 E(VDW )=1800.536 E(ELEC)=-27029.698 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=59.047 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21350.975 grad(E)=1.523 E(BOND)=677.743 E(ANGL)=244.146 | | E(DIHE)=2834.234 E(IMPR)=58.754 E(VDW )=1802.777 E(ELEC)=-27034.762 | | E(HARM)=0.000 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=59.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21351.402 grad(E)=0.940 E(BOND)=677.298 E(ANGL)=244.147 | | E(DIHE)=2834.224 E(IMPR)=57.839 E(VDW )=1802.008 E(ELEC)=-27033.060 | | E(HARM)=0.000 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=59.020 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21353.282 grad(E)=0.643 E(BOND)=677.587 E(ANGL)=243.962 | | E(DIHE)=2834.231 E(IMPR)=57.498 E(VDW )=1803.071 E(ELEC)=-27035.784 | | E(HARM)=0.000 E(CDIH)=7.181 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21354.081 grad(E)=0.848 E(BOND)=678.481 E(ANGL)=244.077 | | E(DIHE)=2834.251 E(IMPR)=57.583 E(VDW )=1804.398 E(ELEC)=-27039.056 | | E(HARM)=0.000 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=58.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21356.528 grad(E)=0.840 E(BOND)=678.939 E(ANGL)=244.609 | | E(DIHE)=2834.302 E(IMPR)=57.363 E(VDW )=1806.463 E(ELEC)=-27044.226 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=58.796 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21356.565 grad(E)=0.949 E(BOND)=679.094 E(ANGL)=244.742 | | E(DIHE)=2834.312 E(IMPR)=57.468 E(VDW )=1806.759 E(ELEC)=-27044.941 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=58.779 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21357.883 grad(E)=1.568 E(BOND)=679.084 E(ANGL)=245.187 | | E(DIHE)=2834.359 E(IMPR)=58.112 E(VDW )=1809.289 E(ELEC)=-27049.789 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=58.694 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21358.255 grad(E)=1.024 E(BOND)=678.947 E(ANGL)=244.950 | | E(DIHE)=2834.340 E(IMPR)=57.376 E(VDW )=1808.463 E(ELEC)=-27048.244 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=58.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21360.150 grad(E)=0.801 E(BOND)=678.269 E(ANGL)=244.958 | | E(DIHE)=2834.220 E(IMPR)=57.083 E(VDW )=1810.349 E(ELEC)=-27050.928 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=58.704 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21360.178 grad(E)=0.900 E(BOND)=678.222 E(ANGL)=244.993 | | E(DIHE)=2834.205 E(IMPR)=57.186 E(VDW )=1810.615 E(ELEC)=-27051.295 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=58.703 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21362.133 grad(E)=0.659 E(BOND)=677.420 E(ANGL)=244.740 | | E(DIHE)=2833.891 E(IMPR)=57.071 E(VDW )=1812.393 E(ELEC)=-27053.573 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=58.725 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21362.350 grad(E)=0.869 E(BOND)=677.253 E(ANGL)=244.750 | | E(DIHE)=2833.750 E(IMPR)=57.335 E(VDW )=1813.239 E(ELEC)=-27054.624 | | E(HARM)=0.000 E(CDIH)=7.208 E(NCS )=0.000 E(NOE )=58.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21363.110 grad(E)=1.666 E(BOND)=676.836 E(ANGL)=244.789 | | E(DIHE)=2833.536 E(IMPR)=58.667 E(VDW )=1815.788 E(ELEC)=-27058.628 | | E(HARM)=0.000 E(CDIH)=7.112 E(NCS )=0.000 E(NOE )=58.791 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21363.595 grad(E)=0.971 E(BOND)=676.879 E(ANGL)=244.695 | | E(DIHE)=2833.616 E(IMPR)=57.598 E(VDW )=1814.794 E(ELEC)=-27057.092 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=58.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21365.192 grad(E)=0.580 E(BOND)=676.803 E(ANGL)=244.737 | | E(DIHE)=2833.622 E(IMPR)=57.287 E(VDW )=1816.451 E(ELEC)=-27059.975 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=58.808 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21365.331 grad(E)=0.712 E(BOND)=676.912 E(ANGL)=244.847 | | E(DIHE)=2833.628 E(IMPR)=57.400 E(VDW )=1817.120 E(ELEC)=-27061.114 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=58.825 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21366.718 grad(E)=0.510 E(BOND)=676.873 E(ANGL)=244.406 | | E(DIHE)=2833.631 E(IMPR)=57.231 E(VDW )=1818.474 E(ELEC)=-27063.285 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=58.861 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21367.164 grad(E)=0.726 E(BOND)=677.128 E(ANGL)=244.175 | | E(DIHE)=2833.643 E(IMPR)=57.430 E(VDW )=1819.818 E(ELEC)=-27065.392 | | E(HARM)=0.000 E(CDIH)=7.136 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= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-21368.890 grad(E)=0.892 E(BOND)=677.336 E(ANGL)=243.983 | | E(DIHE)=2833.325 E(IMPR)=57.360 E(VDW )=1822.534 E(ELEC)=-27069.565 | | E(HARM)=0.000 E(CDIH)=7.211 E(NCS )=0.000 E(NOE )=58.926 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21368.896 grad(E)=0.842 E(BOND)=677.298 E(ANGL)=243.976 | | E(DIHE)=2833.341 E(IMPR)=57.312 E(VDW )=1822.381 E(ELEC)=-27069.336 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=58.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21370.071 grad(E)=1.195 E(BOND)=677.883 E(ANGL)=244.216 | | E(DIHE)=2833.175 E(IMPR)=57.659 E(VDW )=1825.116 E(ELEC)=-27074.279 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=58.916 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21370.206 grad(E)=0.882 E(BOND)=677.666 E(ANGL)=244.106 | | E(DIHE)=2833.214 E(IMPR)=57.297 E(VDW )=1824.442 E(ELEC)=-27073.080 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=58.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21371.549 grad(E)=0.769 E(BOND)=678.293 E(ANGL)=244.313 | | E(DIHE)=2833.255 E(IMPR)=57.131 E(VDW )=1826.614 E(ELEC)=-27077.334 | | E(HARM)=0.000 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=58.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21371.549 grad(E)=0.788 E(BOND)=678.315 E(ANGL)=244.323 | | E(DIHE)=2833.256 E(IMPR)=57.147 E(VDW )=1826.669 E(ELEC)=-27077.439 | | E(HARM)=0.000 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=58.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21372.667 grad(E)=0.746 E(BOND)=678.782 E(ANGL)=244.385 | | E(DIHE)=2833.282 E(IMPR)=57.029 E(VDW )=1828.481 E(ELEC)=-27080.861 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=58.874 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21372.669 grad(E)=0.781 E(BOND)=678.814 E(ANGL)=244.394 | | E(DIHE)=2833.283 E(IMPR)=57.058 E(VDW )=1828.569 E(ELEC)=-27081.026 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=58.873 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21373.991 grad(E)=0.579 E(BOND)=679.177 E(ANGL)=244.290 | | E(DIHE)=2833.223 E(IMPR)=56.966 E(VDW )=1830.397 E(ELEC)=-27084.307 | | E(HARM)=0.000 E(CDIH)=7.416 E(NCS )=0.000 E(NOE )=58.847 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21374.043 grad(E)=0.693 E(BOND)=679.338 E(ANGL)=244.309 | | E(DIHE)=2833.211 E(IMPR)=57.081 E(VDW )=1830.846 E(ELEC)=-27085.099 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=58.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21375.352 grad(E)=0.697 E(BOND)=679.144 E(ANGL)=244.073 | | E(DIHE)=2833.167 E(IMPR)=57.115 E(VDW )=1832.672 E(ELEC)=-27087.660 | | E(HARM)=0.000 E(CDIH)=7.330 E(NCS )=0.000 E(NOE )=58.807 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21375.415 grad(E)=0.867 E(BOND)=679.164 E(ANGL)=244.057 | | E(DIHE)=2833.157 E(IMPR)=57.284 E(VDW )=1833.178 E(ELEC)=-27088.357 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=58.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21376.518 grad(E)=0.907 E(BOND)=679.046 E(ANGL)=244.046 | | E(DIHE)=2833.165 E(IMPR)=57.258 E(VDW )=1835.527 E(ELEC)=-27091.527 | | E(HARM)=0.000 E(CDIH)=7.209 E(NCS )=0.000 E(NOE )=58.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21376.562 grad(E)=0.746 E(BOND)=679.025 E(ANGL)=244.022 | | E(DIHE)=2833.162 E(IMPR)=57.113 E(VDW )=1835.138 E(ELEC)=-27091.010 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=58.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21377.836 grad(E)=0.506 E(BOND)=678.848 E(ANGL)=243.980 | | E(DIHE)=2833.134 E(IMPR)=56.911 E(VDW )=1836.531 E(ELEC)=-27093.245 | | E(HARM)=0.000 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=58.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-21378.243 grad(E)=0.684 E(BOND)=678.940 E(ANGL)=244.113 | | E(DIHE)=2833.114 E(IMPR)=57.055 E(VDW )=1837.907 E(ELEC)=-27095.400 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=58.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21379.637 grad(E)=0.780 E(BOND)=678.745 E(ANGL)=244.179 | | E(DIHE)=2832.920 E(IMPR)=56.999 E(VDW )=1840.231 E(ELEC)=-27098.853 | | E(HARM)=0.000 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=58.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21379.637 grad(E)=0.774 E(BOND)=678.743 E(ANGL)=244.177 | | E(DIHE)=2832.921 E(IMPR)=56.994 E(VDW )=1840.213 E(ELEC)=-27098.826 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=58.770 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21380.257 grad(E)=1.282 E(BOND)=678.550 E(ANGL)=244.310 | | E(DIHE)=2832.796 E(IMPR)=57.322 E(VDW )=1842.496 E(ELEC)=-27101.915 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=58.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21380.533 grad(E)=0.777 E(BOND)=678.539 E(ANGL)=244.211 | | E(DIHE)=2832.839 E(IMPR)=56.854 E(VDW )=1841.672 E(ELEC)=-27100.815 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=58.809 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21381.614 grad(E)=0.532 E(BOND)=678.290 E(ANGL)=244.222 | | E(DIHE)=2832.771 E(IMPR)=56.579 E(VDW )=1843.067 E(ELEC)=-27102.690 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=58.848 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21381.661 grad(E)=0.637 E(BOND)=678.280 E(ANGL)=244.261 | | E(DIHE)=2832.755 E(IMPR)=56.639 E(VDW )=1843.432 E(ELEC)=-27103.172 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=58.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21382.766 grad(E)=0.446 E(BOND)=678.325 E(ANGL)=244.262 | | E(DIHE)=2832.604 E(IMPR)=56.416 E(VDW )=1844.539 E(ELEC)=-27105.072 | | E(HARM)=0.000 E(CDIH)=7.293 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21383.056 grad(E)=0.617 E(BOND)=678.572 E(ANGL)=244.392 | | E(DIHE)=2832.482 E(IMPR)=56.492 E(VDW )=1845.485 E(ELEC)=-27106.658 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=58.874 | | 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= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-21384.299 grad(E)=0.810 E(BOND)=679.589 E(ANGL)=244.301 | | E(DIHE)=2832.449 E(IMPR)=56.798 E(VDW )=1847.497 E(ELEC)=-27111.188 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=58.861 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21384.302 grad(E)=0.769 E(BOND)=679.519 E(ANGL)=244.293 | | E(DIHE)=2832.450 E(IMPR)=56.752 E(VDW )=1847.396 E(ELEC)=-27110.964 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=58.861 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21384.918 grad(E)=1.101 E(BOND)=680.525 E(ANGL)=244.309 | | E(DIHE)=2832.466 E(IMPR)=57.081 E(VDW )=1849.416 E(ELEC)=-27114.954 | | E(HARM)=0.000 E(CDIH)=7.404 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21385.130 grad(E)=0.688 E(BOND)=680.121 E(ANGL)=244.264 | | E(DIHE)=2832.459 E(IMPR)=56.671 E(VDW )=1848.731 E(ELEC)=-27113.617 | | E(HARM)=0.000 E(CDIH)=7.399 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21386.095 grad(E)=0.498 E(BOND)=680.281 E(ANGL)=244.030 | | E(DIHE)=2832.511 E(IMPR)=56.556 E(VDW )=1849.741 E(ELEC)=-27115.397 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=58.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21386.332 grad(E)=0.705 E(BOND)=680.559 E(ANGL)=243.948 | | E(DIHE)=2832.557 E(IMPR)=56.713 E(VDW )=1850.560 E(ELEC)=-27116.812 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=58.809 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21386.888 grad(E)=1.091 E(BOND)=680.989 E(ANGL)=243.553 | | E(DIHE)=2832.525 E(IMPR)=57.294 E(VDW )=1852.402 E(ELEC)=-27119.780 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=58.786 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21387.114 grad(E)=0.667 E(BOND)=680.773 E(ANGL)=243.649 | | E(DIHE)=2832.534 E(IMPR)=56.791 E(VDW )=1851.751 E(ELEC)=-27118.746 | | E(HARM)=0.000 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=58.794 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21388.035 grad(E)=0.522 E(BOND)=680.863 E(ANGL)=243.361 | | E(DIHE)=2832.469 E(IMPR)=56.671 E(VDW )=1852.831 E(ELEC)=-27120.410 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=58.798 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21388.141 grad(E)=0.698 E(BOND)=680.999 E(ANGL)=243.278 | | E(DIHE)=2832.441 E(IMPR)=56.784 E(VDW )=1853.349 E(ELEC)=-27121.195 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=58.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21388.999 grad(E)=0.825 E(BOND)=681.209 E(ANGL)=243.354 | | E(DIHE)=2832.488 E(IMPR)=56.691 E(VDW )=1854.815 E(ELEC)=-27123.811 | | E(HARM)=0.000 E(CDIH)=7.412 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21389.023 grad(E)=0.702 E(BOND)=681.153 E(ANGL)=243.326 | | E(DIHE)=2832.480 E(IMPR)=56.607 E(VDW )=1854.604 E(ELEC)=-27123.441 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21390.113 grad(E)=0.503 E(BOND)=681.036 E(ANGL)=243.707 | | E(DIHE)=2832.505 E(IMPR)=56.404 E(VDW )=1855.806 E(ELEC)=-27125.827 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=58.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21390.177 grad(E)=0.620 E(BOND)=681.072 E(ANGL)=243.872 | | E(DIHE)=2832.515 E(IMPR)=56.479 E(VDW )=1856.184 E(ELEC)=-27126.561 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=58.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21391.282 grad(E)=0.462 E(BOND)=680.593 E(ANGL)=243.994 | | E(DIHE)=2832.424 E(IMPR)=56.417 E(VDW )=1857.388 E(ELEC)=-27128.433 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=58.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21391.346 grad(E)=0.569 E(BOND)=680.528 E(ANGL)=244.083 | | E(DIHE)=2832.398 E(IMPR)=56.524 E(VDW )=1857.763 E(ELEC)=-27129.001 | | E(HARM)=0.000 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=58.974 | | 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= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-21392.296 grad(E)=0.728 E(BOND)=679.942 E(ANGL)=243.849 | | E(DIHE)=2832.343 E(IMPR)=56.633 E(VDW )=1858.998 E(ELEC)=-27130.547 | | E(HARM)=0.000 E(CDIH)=7.480 E(NCS )=0.000 E(NOE )=59.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21392.297 grad(E)=0.702 E(BOND)=679.953 E(ANGL)=243.851 | | E(DIHE)=2832.345 E(IMPR)=56.613 E(VDW )=1858.953 E(ELEC)=-27130.492 | | E(HARM)=0.000 E(CDIH)=7.476 E(NCS )=0.000 E(NOE )=59.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21392.722 grad(E)=0.973 E(BOND)=679.796 E(ANGL)=243.767 | | E(DIHE)=2832.272 E(IMPR)=56.939 E(VDW )=1860.147 E(ELEC)=-27132.123 | | E(HARM)=0.000 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=59.018 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21392.910 grad(E)=0.579 E(BOND)=679.800 E(ANGL)=243.763 | | E(DIHE)=2832.297 E(IMPR)=56.578 E(VDW )=1859.717 E(ELEC)=-27131.545 | | E(HARM)=0.000 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=59.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-21393.570 grad(E)=0.421 E(BOND)=679.825 E(ANGL)=243.716 | | E(DIHE)=2832.304 E(IMPR)=56.489 E(VDW )=1860.239 E(ELEC)=-27132.531 | | E(HARM)=0.000 E(CDIH)=7.386 E(NCS )=0.000 E(NOE )=59.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21393.896 grad(E)=0.598 E(BOND)=680.048 E(ANGL)=243.773 | | E(DIHE)=2832.317 E(IMPR)=56.591 E(VDW )=1860.960 E(ELEC)=-27133.859 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=58.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21394.376 grad(E)=1.048 E(BOND)=680.713 E(ANGL)=243.603 | | E(DIHE)=2832.472 E(IMPR)=56.851 E(VDW )=1862.214 E(ELEC)=-27136.425 | | E(HARM)=0.000 E(CDIH)=7.274 E(NCS )=0.000 E(NOE )=58.923 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21394.548 grad(E)=0.663 E(BOND)=680.436 E(ANGL)=243.625 | | E(DIHE)=2832.418 E(IMPR)=56.526 E(VDW )=1861.783 E(ELEC)=-27135.557 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=58.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21395.331 grad(E)=0.467 E(BOND)=680.772 E(ANGL)=243.320 | | E(DIHE)=2832.415 E(IMPR)=56.418 E(VDW )=1862.627 E(ELEC)=-27137.124 | | E(HARM)=0.000 E(CDIH)=7.347 E(NCS )=0.000 E(NOE )=58.895 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21395.364 grad(E)=0.556 E(BOND)=680.901 E(ANGL)=243.270 | | E(DIHE)=2832.415 E(IMPR)=56.477 E(VDW )=1862.844 E(ELEC)=-27137.520 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=58.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21396.147 grad(E)=0.400 E(BOND)=680.983 E(ANGL)=243.091 | | E(DIHE)=2832.281 E(IMPR)=56.393 E(VDW )=1863.549 E(ELEC)=-27138.695 | | E(HARM)=0.000 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=58.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21396.258 grad(E)=0.535 E(BOND)=681.115 E(ANGL)=243.043 | | E(DIHE)=2832.210 E(IMPR)=56.511 E(VDW )=1863.938 E(ELEC)=-27139.328 | | E(HARM)=0.000 E(CDIH)=7.393 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21397.261 grad(E)=0.423 E(BOND)=681.273 E(ANGL)=243.127 | | E(DIHE)=2832.241 E(IMPR)=56.473 E(VDW )=1864.913 E(ELEC)=-27141.436 | | E(HARM)=0.000 E(CDIH)=7.264 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21397.312 grad(E)=0.519 E(BOND)=681.402 E(ANGL)=243.207 | | E(DIHE)=2832.251 E(IMPR)=56.540 E(VDW )=1865.196 E(ELEC)=-27142.032 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=58.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-21397.944 grad(E)=0.880 E(BOND)=682.019 E(ANGL)=243.202 | | E(DIHE)=2832.297 E(IMPR)=56.739 E(VDW )=1866.489 E(ELEC)=-27144.882 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=58.921 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21398.038 grad(E)=0.635 E(BOND)=681.786 E(ANGL)=243.163 | | E(DIHE)=2832.283 E(IMPR)=56.547 E(VDW )=1866.142 E(ELEC)=-27144.130 | | E(HARM)=0.000 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=58.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21398.665 grad(E)=0.623 E(BOND)=682.196 E(ANGL)=243.108 | | E(DIHE)=2832.273 E(IMPR)=56.525 E(VDW )=1867.043 E(ELEC)=-27146.061 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=58.933 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21398.676 grad(E)=0.543 E(BOND)=682.128 E(ANGL)=243.103 | | E(DIHE)=2832.274 E(IMPR)=56.474 E(VDW )=1866.934 E(ELEC)=-27145.830 | | E(HARM)=0.000 E(CDIH)=7.311 E(NCS )=0.000 E(NOE )=58.930 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21399.305 grad(E)=0.454 E(BOND)=681.918 E(ANGL)=243.004 | | E(DIHE)=2832.219 E(IMPR)=56.430 E(VDW )=1867.478 E(ELEC)=-27146.591 | | E(HARM)=0.000 E(CDIH)=7.289 E(NCS )=0.000 E(NOE )=58.948 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21399.402 grad(E)=0.638 E(BOND)=681.864 E(ANGL)=242.988 | | E(DIHE)=2832.189 E(IMPR)=56.549 E(VDW )=1867.796 E(ELEC)=-27147.025 | | E(HARM)=0.000 E(CDIH)=7.278 E(NCS )=0.000 E(NOE )=58.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21399.987 grad(E)=0.626 E(BOND)=681.521 E(ANGL)=242.977 | | E(DIHE)=2832.132 E(IMPR)=56.453 E(VDW )=1868.658 E(ELEC)=-27147.959 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=59.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21400.010 grad(E)=0.516 E(BOND)=681.553 E(ANGL)=242.963 | | E(DIHE)=2832.140 E(IMPR)=56.395 E(VDW )=1868.517 E(ELEC)=-27147.809 | | E(HARM)=0.000 E(CDIH)=7.238 E(NCS )=0.000 E(NOE )=58.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21400.560 grad(E)=0.419 E(BOND)=681.327 E(ANGL)=242.934 | | E(DIHE)=2832.102 E(IMPR)=56.413 E(VDW )=1868.984 E(ELEC)=-27148.594 | | E(HARM)=0.000 E(CDIH)=7.253 E(NCS )=0.000 E(NOE )=59.021 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21400.651 grad(E)=0.593 E(BOND)=681.248 E(ANGL)=242.956 | | E(DIHE)=2832.081 E(IMPR)=56.558 E(VDW )=1869.270 E(ELEC)=-27149.065 | | E(HARM)=0.000 E(CDIH)=7.264 E(NCS )=0.000 E(NOE )=59.038 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21401.164 grad(E)=0.634 E(BOND)=681.165 E(ANGL)=243.140 | | E(DIHE)=2831.960 E(IMPR)=56.808 E(VDW )=1870.015 E(ELEC)=-27150.646 | | E(HARM)=0.000 E(CDIH)=7.324 E(NCS )=0.000 E(NOE )=59.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21401.185 grad(E)=0.521 E(BOND)=681.158 E(ANGL)=243.096 | | E(DIHE)=2831.980 E(IMPR)=56.697 E(VDW )=1869.889 E(ELEC)=-27150.383 | | E(HARM)=0.000 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=59.065 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21401.779 grad(E)=0.355 E(BOND)=681.098 E(ANGL)=243.270 | | E(DIHE)=2831.904 E(IMPR)=56.687 E(VDW )=1870.324 E(ELEC)=-27151.464 | | E(HARM)=0.000 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=59.071 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21401.920 grad(E)=0.476 E(BOND)=681.145 E(ANGL)=243.462 | | E(DIHE)=2831.848 E(IMPR)=56.832 E(VDW )=1870.668 E(ELEC)=-27152.300 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=59.076 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21402.617 grad(E)=0.433 E(BOND)=681.081 E(ANGL)=243.683 | | E(DIHE)=2831.822 E(IMPR)=56.813 E(VDW )=1871.294 E(ELEC)=-27153.717 | | E(HARM)=0.000 E(CDIH)=7.320 E(NCS )=0.000 E(NOE )=59.087 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21402.630 grad(E)=0.496 E(BOND)=681.100 E(ANGL)=243.738 | | E(DIHE)=2831.819 E(IMPR)=56.854 E(VDW )=1871.396 E(ELEC)=-27153.942 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=59.089 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21402.986 grad(E)=0.936 E(BOND)=681.223 E(ANGL)=243.769 | | E(DIHE)=2831.681 E(IMPR)=57.170 E(VDW )=1872.117 E(ELEC)=-27155.395 | | E(HARM)=0.000 E(CDIH)=7.330 E(NCS )=0.000 E(NOE )=59.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21403.104 grad(E)=0.607 E(BOND)=681.138 E(ANGL)=243.731 | | E(DIHE)=2831.726 E(IMPR)=56.909 E(VDW )=1871.874 E(ELEC)=-27154.914 | | E(HARM)=0.000 E(CDIH)=7.324 E(NCS )=0.000 E(NOE )=59.108 | | 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= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-21403.671 grad(E)=0.386 E(BOND)=681.383 E(ANGL)=243.625 | | E(DIHE)=2831.662 E(IMPR)=56.801 E(VDW )=1872.357 E(ELEC)=-27155.988 | | E(HARM)=0.000 E(CDIH)=7.355 E(NCS )=0.000 E(NOE )=59.133 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21403.694 grad(E)=0.458 E(BOND)=681.471 E(ANGL)=243.617 | | E(DIHE)=2831.648 E(IMPR)=56.838 E(VDW )=1872.478 E(ELEC)=-27156.249 | | E(HARM)=0.000 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=59.140 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21404.193 grad(E)=0.338 E(BOND)=681.693 E(ANGL)=243.449 | | E(DIHE)=2831.667 E(IMPR)=56.803 E(VDW )=1872.900 E(ELEC)=-27157.226 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=59.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-21404.385 grad(E)=0.488 E(BOND)=682.056 E(ANGL)=243.339 | | E(DIHE)=2831.691 E(IMPR)=56.914 E(VDW )=1873.378 E(ELEC)=-27158.308 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=59.182 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21404.732 grad(E)=0.852 E(BOND)=682.470 E(ANGL)=243.214 | | E(DIHE)=2831.715 E(IMPR)=57.141 E(VDW )=1874.338 E(ELEC)=-27160.175 | | E(HARM)=0.000 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=59.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21404.846 grad(E)=0.549 E(BOND)=682.289 E(ANGL)=243.230 | | E(DIHE)=2831.706 E(IMPR)=56.914 E(VDW )=1874.015 E(ELEC)=-27159.556 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=59.216 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21405.391 grad(E)=0.394 E(BOND)=682.415 E(ANGL)=243.154 | | E(DIHE)=2831.716 E(IMPR)=56.825 E(VDW )=1874.554 E(ELEC)=-27160.639 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=59.251 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21405.410 grad(E)=0.465 E(BOND)=682.468 E(ANGL)=243.154 | | E(DIHE)=2831.719 E(IMPR)=56.860 E(VDW )=1874.675 E(ELEC)=-27160.877 | | E(HARM)=0.000 E(CDIH)=7.332 E(NCS )=0.000 E(NOE )=59.260 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21405.937 grad(E)=0.347 E(BOND)=682.412 E(ANGL)=243.112 | | E(DIHE)=2831.604 E(IMPR)=56.794 E(VDW )=1875.078 E(ELEC)=-27161.585 | | E(HARM)=0.000 E(CDIH)=7.360 E(NCS )=0.000 E(NOE )=59.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21406.003 grad(E)=0.460 E(BOND)=682.438 E(ANGL)=243.124 | | E(DIHE)=2831.549 E(IMPR)=56.860 E(VDW )=1875.283 E(ELEC)=-27161.934 | | E(HARM)=0.000 E(CDIH)=7.375 E(NCS )=0.000 E(NOE )=59.302 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21406.495 grad(E)=0.573 E(BOND)=682.357 E(ANGL)=243.167 | | E(DIHE)=2831.575 E(IMPR)=56.877 E(VDW )=1875.825 E(ELEC)=-27163.007 | | E(HARM)=0.000 E(CDIH)=7.376 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21406.506 grad(E)=0.497 E(BOND)=682.348 E(ANGL)=243.151 | | E(DIHE)=2831.571 E(IMPR)=56.834 E(VDW )=1875.754 E(ELEC)=-27162.869 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=59.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21406.892 grad(E)=0.596 E(BOND)=682.324 E(ANGL)=243.290 | | E(DIHE)=2831.647 E(IMPR)=56.986 E(VDW )=1876.178 E(ELEC)=-27164.011 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=59.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21406.914 grad(E)=0.475 E(BOND)=682.311 E(ANGL)=243.253 | | E(DIHE)=2831.632 E(IMPR)=56.894 E(VDW )=1876.097 E(ELEC)=-27163.796 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=59.352 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21407.353 grad(E)=0.422 E(BOND)=682.199 E(ANGL)=243.328 | | E(DIHE)=2831.622 E(IMPR)=56.987 E(VDW )=1876.364 E(ELEC)=-27164.532 | | E(HARM)=0.000 E(CDIH)=7.311 E(NCS )=0.000 E(NOE )=59.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21407.373 grad(E)=0.515 E(BOND)=682.191 E(ANGL)=243.362 | | E(DIHE)=2831.620 E(IMPR)=57.068 E(VDW )=1876.436 E(ELEC)=-27164.725 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=59.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21407.818 grad(E)=0.441 E(BOND)=682.095 E(ANGL)=243.340 | | E(DIHE)=2831.639 E(IMPR)=57.099 E(VDW )=1876.707 E(ELEC)=-27165.381 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=59.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21407.818 grad(E)=0.429 E(BOND)=682.095 E(ANGL)=243.339 | | E(DIHE)=2831.638 E(IMPR)=57.090 E(VDW )=1876.699 E(ELEC)=-27165.362 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=59.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21408.270 grad(E)=0.301 E(BOND)=681.975 E(ANGL)=243.133 | | E(DIHE)=2831.734 E(IMPR)=57.051 E(VDW )=1876.840 E(ELEC)=-27165.702 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=59.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-21408.402 grad(E)=0.411 E(BOND)=681.969 E(ANGL)=243.004 | | E(DIHE)=2831.822 E(IMPR)=57.113 E(VDW )=1876.973 E(ELEC)=-27166.005 | | E(HARM)=0.000 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=59.314 | | 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= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-21408.733 grad(E)=0.723 E(BOND)=681.970 E(ANGL)=242.987 | | E(DIHE)=2832.003 E(IMPR)=57.228 E(VDW )=1877.272 E(ELEC)=-27166.821 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=59.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21408.789 grad(E)=0.515 E(BOND)=681.940 E(ANGL)=242.971 | | E(DIHE)=2831.952 E(IMPR)=57.107 E(VDW )=1877.188 E(ELEC)=-27166.598 | | E(HARM)=0.000 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=59.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21409.224 grad(E)=0.376 E(BOND)=682.098 E(ANGL)=243.170 | | E(DIHE)=2832.029 E(IMPR)=56.856 E(VDW )=1877.444 E(ELEC)=-27167.378 | | E(HARM)=0.000 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=59.145 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21409.231 grad(E)=0.423 E(BOND)=682.134 E(ANGL)=243.208 | | E(DIHE)=2832.040 E(IMPR)=56.851 E(VDW )=1877.482 E(ELEC)=-27167.488 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=59.133 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21409.657 grad(E)=0.313 E(BOND)=682.392 E(ANGL)=243.278 | | E(DIHE)=2831.957 E(IMPR)=56.818 E(VDW )=1877.648 E(ELEC)=-27168.226 | | E(HARM)=0.000 E(CDIH)=7.406 E(NCS )=0.000 E(NOE )=59.071 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-21409.764 grad(E)=0.441 E(BOND)=682.678 E(ANGL)=243.386 | | E(DIHE)=2831.892 E(IMPR)=56.887 E(VDW )=1877.788 E(ELEC)=-27168.822 | | E(HARM)=0.000 E(CDIH)=7.406 E(NCS )=0.000 E(NOE )=59.021 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21409.915 grad(E)=0.856 E(BOND)=683.224 E(ANGL)=243.241 | | E(DIHE)=2831.794 E(IMPR)=57.255 E(VDW )=1878.079 E(ELEC)=-27169.829 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=58.906 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21410.074 grad(E)=0.469 E(BOND)=682.959 E(ANGL)=243.278 | | E(DIHE)=2831.834 E(IMPR)=56.947 E(VDW )=1877.955 E(ELEC)=-27169.411 | | E(HARM)=0.000 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=58.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21410.450 grad(E)=0.337 E(BOND)=683.145 E(ANGL)=243.063 | | E(DIHE)=2831.831 E(IMPR)=56.972 E(VDW )=1878.118 E(ELEC)=-27169.869 | | E(HARM)=0.000 E(CDIH)=7.404 E(NCS )=0.000 E(NOE )=58.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21410.466 grad(E)=0.404 E(BOND)=683.214 E(ANGL)=243.020 | | E(DIHE)=2831.830 E(IMPR)=57.023 E(VDW )=1878.162 E(ELEC)=-27169.988 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=58.869 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21410.858 grad(E)=0.306 E(BOND)=683.271 E(ANGL)=242.928 | | E(DIHE)=2831.818 E(IMPR)=57.045 E(VDW )=1878.341 E(ELEC)=-27170.477 | | E(HARM)=0.000 E(CDIH)=7.389 E(NCS )=0.000 E(NOE )=58.827 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21410.915 grad(E)=0.413 E(BOND)=683.346 E(ANGL)=242.906 | | E(DIHE)=2831.812 E(IMPR)=57.136 E(VDW )=1878.443 E(ELEC)=-27170.745 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=58.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21411.280 grad(E)=0.511 E(BOND)=683.421 E(ANGL)=243.177 | | E(DIHE)=2831.766 E(IMPR)=57.075 E(VDW )=1878.742 E(ELEC)=-27171.636 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=58.795 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21411.293 grad(E)=0.427 E(BOND)=683.392 E(ANGL)=243.123 | | E(DIHE)=2831.773 E(IMPR)=57.044 E(VDW )=1878.693 E(ELEC)=-27171.496 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=58.796 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21411.680 grad(E)=0.384 E(BOND)=683.361 E(ANGL)=243.427 | | E(DIHE)=2831.694 E(IMPR)=57.003 E(VDW )=1878.908 E(ELEC)=-27172.284 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=58.810 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21411.680 grad(E)=0.393 E(BOND)=683.363 E(ANGL)=243.436 | | E(DIHE)=2831.692 E(IMPR)=57.007 E(VDW )=1878.914 E(ELEC)=-27172.304 | | E(HARM)=0.000 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=58.811 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21412.008 grad(E)=0.463 E(BOND)=683.089 E(ANGL)=243.544 | | E(DIHE)=2831.651 E(IMPR)=57.014 E(VDW )=1879.118 E(ELEC)=-27172.635 | | E(HARM)=0.000 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=58.811 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21412.008 grad(E)=0.467 E(BOND)=683.087 E(ANGL)=243.545 | | E(DIHE)=2831.650 E(IMPR)=57.016 E(VDW )=1879.120 E(ELEC)=-27172.638 | | E(HARM)=0.000 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=58.811 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21412.328 grad(E)=0.388 E(BOND)=682.783 E(ANGL)=243.518 | | E(DIHE)=2831.652 E(IMPR)=56.974 E(VDW )=1879.352 E(ELEC)=-27172.812 | | E(HARM)=0.000 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=58.809 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21412.328 grad(E)=0.380 E(BOND)=682.788 E(ANGL)=243.517 | | E(DIHE)=2831.652 E(IMPR)=56.971 E(VDW )=1879.347 E(ELEC)=-27172.808 | | E(HARM)=0.000 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=58.809 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21412.641 grad(E)=0.290 E(BOND)=682.622 E(ANGL)=243.390 | | E(DIHE)=2831.693 E(IMPR)=56.972 E(VDW )=1879.519 E(ELEC)=-27173.047 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=58.816 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-21412.739 grad(E)=0.425 E(BOND)=682.527 E(ANGL)=243.308 | | E(DIHE)=2831.734 E(IMPR)=57.061 E(VDW )=1879.687 E(ELEC)=-27173.272 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=58.823 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21412.962 grad(E)=0.639 E(BOND)=682.612 E(ANGL)=243.416 | | E(DIHE)=2831.755 E(IMPR)=57.056 E(VDW )=1880.037 E(ELEC)=-27174.111 | | E(HARM)=0.000 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=58.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21413.021 grad(E)=0.421 E(BOND)=682.564 E(ANGL)=243.367 | | E(DIHE)=2831.748 E(IMPR)=56.969 E(VDW )=1879.925 E(ELEC)=-27173.849 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | 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 | ------------------------------------------------------------------------------- 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 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.757 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.951 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.231 E(NOE)= 2.663 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.269 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.279 E(NOE)= 3.899 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.256 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.216 E(NOE)= 2.333 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.426 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.216 E(NOE)= 2.343 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.306 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.226 E(NOE)= 2.549 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.569 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.219 E(NOE)= 2.398 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.907 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.107 E(NOE)= 0.576 ========== 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)= 0.530 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.943 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.982 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.122 E(NOE)= 0.747 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.757 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.118 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.951 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.303 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.193 E(NOE)= 1.855 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.569 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.119 E(NOE)= 0.707 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.421 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.820 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.120 E(NOE)= 0.717 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.231 E(NOE)= 2.663 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.690 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.140 E(NOE)= 0.980 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.911 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.151 E(NOE)= 1.143 ========== spectrum 1 restraint 198 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.260 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.819 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.269 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.279 E(NOE)= 3.899 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.919 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.149 E(NOE)= 1.106 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.256 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.216 E(NOE)= 2.333 ========== spectrum 1 restraint 347 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG1 R= 4.215 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 524 ========== set-i-atoms 24 VAL HG21 24 VAL HG22 24 VAL HG23 set-j-atoms 28 ASN HD22 R= 7.803 NOE= 0.00 (- 0.00/+ 7.69) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.617 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.147 E(NOE)= 1.079 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.908 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.520 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.160 E(NOE)= 1.278 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.559 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.139 E(NOE)= 0.972 ========== spectrum 1 restraint 681 ========== set-i-atoms 89 ILE HA set-j-atoms 91 ALA HN R= 3.661 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.451 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.151 E(NOE)= 1.136 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.488 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.188 E(NOE)= 1.759 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.628 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.148 E(NOE)= 1.089 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.426 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.216 E(NOE)= 2.343 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.405 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.165 E(NOE)= 1.354 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.306 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.226 E(NOE)= 2.549 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.245 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.145 E(NOE)= 1.056 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.569 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.219 E(NOE)= 2.398 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 37 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.283144E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 104.827 Energy= 0.016 C= 1.000 Equil= 132.000 Delta= 7.173 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.811 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.810836 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.278 1.329 -0.051 0.662 250.000 ( 95 N | 95 CA ) 1.408 1.458 -0.050 0.637 250.000 ( 97 N | 97 CA ) 1.397 1.458 -0.061 0.916 250.000 ( 98 C | 99 N ) 1.278 1.329 -0.051 0.644 250.000 ( 111 N | 111 CA ) 1.400 1.458 -0.058 0.849 250.000 ( 123 N | 123 CA ) 1.399 1.458 -0.059 0.877 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187981E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 104.764 111.140 -6.376 3.096 250.000 ( 30 HN | 30 N | 30 CA ) 114.037 119.237 -5.200 0.412 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.018 109.283 -5.266 0.422 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.843 109.283 -5.441 0.451 50.000 ( 35 HB2 | 35 CB | 35 CG ) 114.009 108.588 5.422 0.448 50.000 ( 38 HN | 38 N | 38 CA ) 112.406 119.237 -6.830 0.711 50.000 ( 38 CA | 38 CB | 38 HB1 ) 104.278 109.283 -5.005 0.382 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.719 108.724 -6.005 0.549 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.863 108.724 6.139 0.574 50.000 ( 42 HB | 42 CB | 42 CG1 ) 102.026 108.128 -6.101 0.567 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.732 109.500 -5.768 0.507 50.000 ( 74 N | 74 CA | 74 HA ) 115.311 108.051 7.261 0.803 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.276 108.724 -11.447 1.996 50.000 ( 74 CD | 74 CE | 74 HE2 ) 113.980 108.724 5.257 0.421 50.000 ( 80 HN | 80 N | 80 CA ) 113.937 119.237 -5.300 0.428 50.000 ( 97 HN | 97 N | 97 CA ) 114.170 119.237 -5.066 0.391 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 115.767 109.469 6.298 0.604 50.000 ( 106 CE | 106 NZ | 106 HZ1 ) 114.623 109.469 5.154 0.405 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.407 109.283 -6.877 0.720 50.000 ( 123 HN | 123 N | 123 CA ) 111.083 119.237 -8.154 1.013 50.000 ( 123 CA | 123 CB | 123 HB2 ) 103.815 109.283 -5.468 0.455 50.000 ( 122 C | 123 N | 123 HN ) 126.964 119.249 7.715 0.907 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.070 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07016 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 174.620 180.000 5.380 0.882 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -173.757 180.000 -6.243 1.187 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -173.426 180.000 -6.574 1.317 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 172.379 180.000 7.621 1.769 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -171.876 180.000 -8.124 2.011 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.524 180.000 5.476 0.913 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 172.707 180.000 7.293 1.620 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.111 180.000 -5.889 1.057 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -173.898 180.000 -6.102 1.134 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.676 180.000 -5.324 0.863 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 173.520 180.000 6.480 1.279 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 169.594 180.000 10.406 3.298 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.157 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15676 (real) X-PLOR> evaluate ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3876 atoms have been selected out of 5836 SELRPN: 3876 atoms have been selected out of 5836 SELRPN: 3876 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5836 SELRPN: 1960 atoms have been selected out of 5836 SELRPN: 1960 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 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 5836 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11628 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21580.384 grad(E)=2.664 E(BOND)=682.564 E(ANGL)=130.869 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1879.925 E(ELEC)=-27173.849 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | 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 783233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3667 ----------------------- | Etotal =8044.360 grad(E)=124.817 E(BOND)=10215.704 E(ANGL)=20090.616 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=2413.167 E(ELEC)=-27575.233 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-21580.469 grad(E)=2.666 E(BOND)=683.026 E(ANGL)=131.095 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1879.851 E(ELEC)=-27174.547 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21580.614 grad(E)=2.665 E(BOND)=683.220 E(ANGL)=131.013 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1879.717 E(ELEC)=-27174.670 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0010 ----------------------- | Etotal =-21580.796 grad(E)=2.673 E(BOND)=683.948 E(ANGL)=130.831 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1879.346 E(ELEC)=-27175.027 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21581.349 grad(E)=2.667 E(BOND)=683.944 E(ANGL)=130.753 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1879.128 E(ELEC)=-27175.280 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-21581.852 grad(E)=2.664 E(BOND)=684.342 E(ANGL)=130.668 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1878.846 E(ELEC)=-27175.814 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0019 ----------------------- | Etotal =-21581.575 grad(E)=2.724 E(BOND)=682.575 E(ANGL)=132.279 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1878.300 E(ELEC)=-27174.835 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-21581.940 grad(E)=2.667 E(BOND)=683.715 E(ANGL)=131.069 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1878.661 E(ELEC)=-27175.491 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-21582.092 grad(E)=2.664 E(BOND)=682.495 E(ANGL)=131.099 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1878.445 E(ELEC)=-27174.238 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0009 ----------------------- | Etotal =-21582.254 grad(E)=2.666 E(BOND)=679.550 E(ANGL)=131.228 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1877.911 E(ELEC)=-27171.049 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0012 ----------------------- | Etotal =-21582.729 grad(E)=2.665 E(BOND)=679.869 E(ANGL)=131.054 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1877.237 E(ELEC)=-27170.996 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0016 ----------------------- | Etotal =-21582.966 grad(E)=2.675 E(BOND)=680.542 E(ANGL)=130.883 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1876.392 E(ELEC)=-27170.888 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0010 ----------------------- | Etotal =-21582.408 grad(E)=2.755 E(BOND)=686.472 E(ANGL)=132.460 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1875.284 E(ELEC)=-27176.731 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-21583.222 grad(E)=2.667 E(BOND)=682.537 E(ANGL)=131.169 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1875.966 E(ELEC)=-27172.999 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21583.363 grad(E)=2.662 E(BOND)=683.109 E(ANGL)=130.922 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1875.786 E(ELEC)=-27173.285 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21583.374 grad(E)=2.663 E(BOND)=683.360 E(ANGL)=130.835 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1875.719 E(ELEC)=-27173.395 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21583.458 grad(E)=2.663 E(BOND)=683.380 E(ANGL)=130.820 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1875.617 E(ELEC)=-27173.381 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0047 ----------------------- | Etotal =-21583.959 grad(E)=2.671 E(BOND)=683.670 E(ANGL)=130.764 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1874.743 E(ELEC)=-27173.242 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0028 ----------------------- | Etotal =-21584.038 grad(E)=2.684 E(BOND)=683.935 E(ANGL)=130.800 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1874.266 E(ELEC)=-27173.145 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-21584.128 grad(E)=2.691 E(BOND)=684.359 E(ANGL)=131.218 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1872.957 E(ELEC)=-27172.769 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0003 ----------------------- | Etotal =-21584.394 grad(E)=2.664 E(BOND)=684.083 E(ANGL)=130.836 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1873.535 E(ELEC)=-27172.955 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21584.486 grad(E)=2.662 E(BOND)=683.499 E(ANGL)=130.790 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1873.447 E(ELEC)=-27172.327 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21584.542 grad(E)=2.663 E(BOND)=682.649 E(ANGL)=130.723 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1873.310 E(ELEC)=-27171.330 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-21584.679 grad(E)=2.664 E(BOND)=682.450 E(ANGL)=131.265 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1873.096 E(ELEC)=-27171.597 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-21584.718 grad(E)=2.670 E(BOND)=682.312 E(ANGL)=131.785 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1872.910 E(ELEC)=-27171.832 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-21584.937 grad(E)=2.665 E(BOND)=680.539 E(ANGL)=131.118 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1872.402 E(ELEC)=-27169.102 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21584.951 grad(E)=2.667 E(BOND)=679.994 E(ANGL)=130.929 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1872.243 E(ELEC)=-27168.223 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-21585.221 grad(E)=2.664 E(BOND)=680.517 E(ANGL)=130.795 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1871.987 E(ELEC)=-27168.626 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0014 ----------------------- | Etotal =-21585.514 grad(E)=2.664 E(BOND)=682.117 E(ANGL)=130.505 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1871.389 E(ELEC)=-27169.632 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0020 ----------------------- | Etotal =-21584.599 grad(E)=2.769 E(BOND)=689.895 E(ANGL)=135.270 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1870.551 E(ELEC)=-27180.420 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-21585.582 grad(E)=2.663 E(BOND)=683.639 E(ANGL)=131.338 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1871.210 E(ELEC)=-27171.875 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21585.661 grad(E)=2.662 E(BOND)=683.342 E(ANGL)=130.959 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1871.029 E(ELEC)=-27171.097 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21585.706 grad(E)=2.666 E(BOND)=682.944 E(ANGL)=130.420 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1870.761 E(ELEC)=-27169.937 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-21585.930 grad(E)=2.664 E(BOND)=682.782 E(ANGL)=130.469 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1870.440 E(ELEC)=-27169.727 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0021 ----------------------- | Etotal =-21586.384 grad(E)=2.669 E(BOND)=682.369 E(ANGL)=130.776 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1869.083 E(ELEC)=-27168.720 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0018 ----------------------- | Etotal =-21585.379 grad(E)=2.767 E(BOND)=685.175 E(ANGL)=133.184 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1867.601 E(ELEC)=-27171.446 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-21586.579 grad(E)=2.665 E(BOND)=682.915 E(ANGL)=131.277 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1868.638 E(ELEC)=-27169.515 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-21586.674 grad(E)=2.665 E(BOND)=682.244 E(ANGL)=130.583 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1868.353 E(ELEC)=-27167.961 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21586.677 grad(E)=2.663 E(BOND)=682.328 E(ANGL)=130.670 | | E(DIHE)=2831.748 E(IMPR)=2.103 E(VDW )=1868.392 E(ELEC)=-27168.172 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | 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 | ------------------------------------------------------------------------------- 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 5836 X-PLOR> vector do (refx=x) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5836 SELRPN: 0 atoms have been selected out of 5836 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17508 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14924 exclusions, 5050 interactions(1-4) and 9874 GB exclusions NBONDS: found 783155 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 =-23852.075 grad(E)=2.416 E(BOND)=682.328 E(ANGL)=130.670 | | E(DIHE)=566.350 E(IMPR)=2.103 E(VDW )=1868.392 E(ELEC)=-27168.172 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=58.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23861.262 grad(E)=2.063 E(BOND)=678.579 E(ANGL)=131.187 | | E(DIHE)=566.567 E(IMPR)=2.198 E(VDW )=1867.162 E(ELEC)=-27171.858 | | E(HARM)=0.009 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=58.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23883.375 grad(E)=2.432 E(BOND)=674.821 E(ANGL)=139.703 | | E(DIHE)=567.837 E(IMPR)=2.873 E(VDW )=1861.168 E(ELEC)=-27190.836 | | E(HARM)=0.351 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=57.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23917.211 grad(E)=1.758 E(BOND)=665.619 E(ANGL)=156.140 | | E(DIHE)=567.926 E(IMPR)=4.833 E(VDW )=1853.392 E(ELEC)=-27220.987 | | E(HARM)=1.551 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=50.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-23917.526 grad(E)=1.953 E(BOND)=666.865 E(ANGL)=158.562 | | E(DIHE)=567.944 E(IMPR)=5.103 E(VDW )=1852.652 E(ELEC)=-27224.183 | | E(HARM)=1.739 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=50.308 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23945.231 grad(E)=1.672 E(BOND)=664.381 E(ANGL)=164.581 | | E(DIHE)=568.819 E(IMPR)=8.011 E(VDW )=1842.486 E(ELEC)=-27244.958 | | E(HARM)=3.397 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=45.237 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-23948.146 grad(E)=2.218 E(BOND)=668.621 E(ANGL)=169.537 | | E(DIHE)=569.283 E(IMPR)=9.676 E(VDW )=1838.303 E(ELEC)=-27254.453 | | E(HARM)=4.460 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=43.080 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23961.992 grad(E)=2.483 E(BOND)=675.681 E(ANGL)=177.990 | | E(DIHE)=569.938 E(IMPR)=15.832 E(VDW )=1823.625 E(ELEC)=-27277.792 | | E(HARM)=8.604 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=38.773 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23968.057 grad(E)=1.499 E(BOND)=665.656 E(ANGL)=173.303 | | E(DIHE)=569.673 E(IMPR)=13.434 E(VDW )=1828.445 E(ELEC)=-27269.577 | | E(HARM)=6.897 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=40.212 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23981.056 grad(E)=1.141 E(BOND)=662.573 E(ANGL)=174.513 | | E(DIHE)=569.938 E(IMPR)=15.080 E(VDW )=1825.093 E(ELEC)=-27278.077 | | E(HARM)=8.085 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=39.141 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23983.093 grad(E)=1.536 E(BOND)=664.173 E(ANGL)=176.243 | | E(DIHE)=570.106 E(IMPR)=16.100 E(VDW )=1823.319 E(ELEC)=-27282.916 | | E(HARM)=8.869 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=38.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23994.005 grad(E)=1.686 E(BOND)=666.341 E(ANGL)=180.000 | | E(DIHE)=570.252 E(IMPR)=20.827 E(VDW )=1819.069 E(ELEC)=-27301.882 | | E(HARM)=12.434 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=35.396 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-23994.838 grad(E)=1.301 E(BOND)=664.004 E(ANGL)=178.457 | | E(DIHE)=570.204 E(IMPR)=19.749 E(VDW )=1819.860 E(ELEC)=-27297.859 | | E(HARM)=11.588 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=36.037 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24004.924 grad(E)=1.118 E(BOND)=662.909 E(ANGL)=183.252 | | E(DIHE)=570.706 E(IMPR)=23.691 E(VDW )=1817.418 E(ELEC)=-27314.819 | | E(HARM)=14.893 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=34.031 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24005.371 grad(E)=1.333 E(BOND)=663.623 E(ANGL)=184.989 | | E(DIHE)=570.848 E(IMPR)=24.784 E(VDW )=1816.907 E(ELEC)=-27319.196 | | E(HARM)=15.844 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=33.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24014.075 grad(E)=1.388 E(BOND)=660.582 E(ANGL)=191.113 | | E(DIHE)=571.331 E(IMPR)=28.553 E(VDW )=1816.542 E(ELEC)=-27336.998 | | E(HARM)=19.880 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=32.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24014.317 grad(E)=1.178 E(BOND)=660.177 E(ANGL)=189.974 | | E(DIHE)=571.257 E(IMPR)=27.996 E(VDW )=1816.541 E(ELEC)=-27334.496 | | E(HARM)=19.266 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=32.305 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24022.199 grad(E)=0.971 E(BOND)=657.401 E(ANGL)=192.523 | | E(DIHE)=571.499 E(IMPR)=29.480 E(VDW )=1816.748 E(ELEC)=-27345.562 | | E(HARM)=21.603 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=32.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24022.336 grad(E)=1.099 E(BOND)=657.604 E(ANGL)=193.096 | | E(DIHE)=571.538 E(IMPR)=29.714 E(VDW )=1816.810 E(ELEC)=-27347.210 | | E(HARM)=21.980 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=31.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24029.299 grad(E)=1.053 E(BOND)=658.428 E(ANGL)=194.990 | | E(DIHE)=571.970 E(IMPR)=31.525 E(VDW )=1814.810 E(ELEC)=-27359.761 | | E(HARM)=25.154 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=31.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24029.303 grad(E)=1.078 E(BOND)=658.553 E(ANGL)=195.071 | | E(DIHE)=571.981 E(IMPR)=31.572 E(VDW )=1814.766 E(ELEC)=-27360.071 | | E(HARM)=25.238 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=31.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24036.208 grad(E)=0.998 E(BOND)=659.225 E(ANGL)=194.021 | | E(DIHE)=572.289 E(IMPR)=33.059 E(VDW )=1811.676 E(ELEC)=-27368.153 | | E(HARM)=28.677 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=31.200 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24036.214 grad(E)=1.027 E(BOND)=659.368 E(ANGL)=194.038 | | E(DIHE)=572.299 E(IMPR)=33.107 E(VDW )=1811.588 E(ELEC)=-27368.401 | | E(HARM)=28.792 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=31.190 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24043.114 grad(E)=0.991 E(BOND)=658.529 E(ANGL)=193.626 | | E(DIHE)=572.584 E(IMPR)=33.647 E(VDW )=1807.658 E(ELEC)=-27374.418 | | E(HARM)=31.700 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=31.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24043.144 grad(E)=1.059 E(BOND)=658.736 E(ANGL)=193.704 | | E(DIHE)=572.606 E(IMPR)=33.692 E(VDW )=1807.398 E(ELEC)=-27374.844 | | E(HARM)=31.924 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=31.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24048.939 grad(E)=1.067 E(BOND)=658.201 E(ANGL)=195.239 | | E(DIHE)=573.145 E(IMPR)=33.575 E(VDW )=1803.096 E(ELEC)=-27380.916 | | E(HARM)=34.991 E(CDIH)=1.527 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24049.082 grad(E)=0.918 E(BOND)=657.696 E(ANGL)=194.844 | | E(DIHE)=573.070 E(IMPR)=33.578 E(VDW )=1803.639 E(ELEC)=-27380.097 | | E(HARM)=34.545 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=32.117 | | 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= 0.0006 ----------------------- | Etotal =-24053.746 grad(E)=0.811 E(BOND)=656.126 E(ANGL)=195.331 | | E(DIHE)=573.468 E(IMPR)=34.235 E(VDW )=1801.260 E(ELEC)=-27385.368 | | E(HARM)=37.282 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=32.206 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24053.799 grad(E)=0.892 E(BOND)=656.256 E(ANGL)=195.493 | | E(DIHE)=573.517 E(IMPR)=34.320 E(VDW )=1800.995 E(ELEC)=-27385.995 | | E(HARM)=37.625 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=32.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24057.315 grad(E)=0.925 E(BOND)=656.225 E(ANGL)=198.528 | | E(DIHE)=574.221 E(IMPR)=35.720 E(VDW )=1798.755 E(ELEC)=-27395.688 | | E(HARM)=41.273 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=31.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24057.484 grad(E)=0.756 E(BOND)=655.760 E(ANGL)=197.826 | | E(DIHE)=574.094 E(IMPR)=35.463 E(VDW )=1799.126 E(ELEC)=-27393.980 | | E(HARM)=40.604 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=31.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24061.088 grad(E)=0.616 E(BOND)=655.008 E(ANGL)=200.103 | | E(DIHE)=574.515 E(IMPR)=36.050 E(VDW )=1798.689 E(ELEC)=-27400.987 | | E(HARM)=42.506 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=31.216 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-24061.471 grad(E)=0.814 E(BOND)=655.365 E(ANGL)=201.432 | | E(DIHE)=574.709 E(IMPR)=36.332 E(VDW )=1798.529 E(ELEC)=-27404.149 | | E(HARM)=43.406 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=31.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24064.030 grad(E)=1.025 E(BOND)=655.184 E(ANGL)=205.803 | | E(DIHE)=575.510 E(IMPR)=37.359 E(VDW )=1798.071 E(ELEC)=-27415.422 | | E(HARM)=46.503 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=30.320 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-24064.407 grad(E)=0.739 E(BOND)=654.579 E(ANGL)=204.450 | | E(DIHE)=575.294 E(IMPR)=37.075 E(VDW )=1798.165 E(ELEC)=-27412.446 | | E(HARM)=45.654 E(CDIH)=2.333 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= 0.0005 ----------------------- | Etotal =-24067.297 grad(E)=0.591 E(BOND)=654.368 E(ANGL)=206.440 | | E(DIHE)=575.841 E(IMPR)=37.664 E(VDW )=1797.118 E(ELEC)=-27418.031 | | E(HARM)=47.543 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=29.892 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-24067.477 grad(E)=0.718 E(BOND)=654.721 E(ANGL)=207.246 | | E(DIHE)=576.021 E(IMPR)=37.865 E(VDW )=1796.805 E(ELEC)=-27419.822 | | E(HARM)=48.177 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=29.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24070.287 grad(E)=0.771 E(BOND)=654.626 E(ANGL)=207.854 | | E(DIHE)=576.579 E(IMPR)=38.406 E(VDW )=1795.071 E(ELEC)=-27424.008 | | E(HARM)=50.252 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=28.990 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24070.307 grad(E)=0.711 E(BOND)=654.474 E(ANGL)=207.759 | | E(DIHE)=576.534 E(IMPR)=38.360 E(VDW )=1795.201 E(ELEC)=-27423.678 | | E(HARM)=50.081 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=29.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24073.410 grad(E)=0.651 E(BOND)=654.039 E(ANGL)=208.040 | | E(DIHE)=577.151 E(IMPR)=38.677 E(VDW )=1793.250 E(ELEC)=-27426.961 | | E(HARM)=51.777 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=28.665 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17508 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24125.187 grad(E)=0.656 E(BOND)=654.039 E(ANGL)=208.040 | | E(DIHE)=577.151 E(IMPR)=38.677 E(VDW )=1793.250 E(ELEC)=-27426.961 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=28.665 | | 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= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-24117.577 grad(E)=2.409 E(BOND)=660.284 E(ANGL)=211.563 | | E(DIHE)=577.044 E(IMPR)=39.015 E(VDW )=1792.363 E(ELEC)=-27430.203 | | E(HARM)=0.093 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=29.235 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24126.563 grad(E)=0.518 E(BOND)=653.151 E(ANGL)=208.600 | | E(DIHE)=577.114 E(IMPR)=38.764 E(VDW )=1792.988 E(ELEC)=-27427.867 | | E(HARM)=0.007 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=28.817 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24127.899 grad(E)=0.385 E(BOND)=652.833 E(ANGL)=208.892 | | E(DIHE)=577.104 E(IMPR)=38.939 E(VDW )=1792.756 E(ELEC)=-27429.325 | | E(HARM)=0.022 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=28.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-24128.508 grad(E)=0.558 E(BOND)=653.027 E(ANGL)=209.549 | | E(DIHE)=577.094 E(IMPR)=39.169 E(VDW )=1792.477 E(ELEC)=-27431.173 | | E(HARM)=0.060 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=29.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24130.509 grad(E)=0.596 E(BOND)=653.017 E(ANGL)=209.453 | | E(DIHE)=577.107 E(IMPR)=39.576 E(VDW )=1791.602 E(ELEC)=-27433.164 | | E(HARM)=0.182 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=29.623 | | 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= 0.0000 ----------------------- | Etotal =-24130.511 grad(E)=0.617 E(BOND)=653.060 E(ANGL)=209.464 | | E(DIHE)=577.107 E(IMPR)=39.591 E(VDW )=1791.573 E(ELEC)=-27433.234 | | E(HARM)=0.188 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=29.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24133.068 grad(E)=0.511 E(BOND)=652.787 E(ANGL)=209.073 | | E(DIHE)=577.131 E(IMPR)=40.007 E(VDW )=1790.030 E(ELEC)=-27434.561 | | E(HARM)=0.410 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=30.131 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24133.274 grad(E)=0.661 E(BOND)=653.101 E(ANGL)=209.116 | | E(DIHE)=577.142 E(IMPR)=40.176 E(VDW )=1789.472 E(ELEC)=-27435.061 | | E(HARM)=0.525 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=30.327 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24135.577 grad(E)=0.745 E(BOND)=654.021 E(ANGL)=209.406 | | E(DIHE)=577.273 E(IMPR)=40.923 E(VDW )=1787.443 E(ELEC)=-27438.816 | | E(HARM)=1.086 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=31.236 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24135.643 grad(E)=0.633 E(BOND)=653.633 E(ANGL)=209.291 | | E(DIHE)=577.254 E(IMPR)=40.811 E(VDW )=1787.723 E(ELEC)=-27438.279 | | E(HARM)=0.990 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=31.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24138.349 grad(E)=0.532 E(BOND)=653.649 E(ANGL)=209.830 | | E(DIHE)=577.504 E(IMPR)=41.600 E(VDW )=1786.543 E(ELEC)=-27442.127 | | E(HARM)=1.572 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=31.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-24138.546 grad(E)=0.678 E(BOND)=654.062 E(ANGL)=210.188 | | E(DIHE)=577.596 E(IMPR)=41.892 E(VDW )=1786.151 E(ELEC)=-27443.493 | | E(HARM)=1.821 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=31.398 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24141.412 grad(E)=0.741 E(BOND)=654.190 E(ANGL)=211.967 | | E(DIHE)=578.143 E(IMPR)=43.103 E(VDW )=1785.400 E(ELEC)=-27450.049 | | E(HARM)=2.943 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=31.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24141.414 grad(E)=0.723 E(BOND)=654.144 E(ANGL)=211.910 | | E(DIHE)=578.130 E(IMPR)=43.073 E(VDW )=1785.416 E(ELEC)=-27449.890 | | E(HARM)=2.912 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=31.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24144.698 grad(E)=0.655 E(BOND)=653.396 E(ANGL)=214.329 | | E(DIHE)=578.707 E(IMPR)=44.477 E(VDW )=1785.178 E(ELEC)=-27457.904 | | E(HARM)=4.275 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=31.225 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24144.752 grad(E)=0.743 E(BOND)=653.527 E(ANGL)=214.765 | | E(DIHE)=578.793 E(IMPR)=44.687 E(VDW )=1785.156 E(ELEC)=-27459.066 | | E(HARM)=4.500 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=31.205 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24147.643 grad(E)=0.729 E(BOND)=653.738 E(ANGL)=217.556 | | E(DIHE)=579.663 E(IMPR)=46.220 E(VDW )=1784.594 E(ELEC)=-27468.052 | | E(HARM)=6.431 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=30.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24147.686 grad(E)=0.646 E(BOND)=653.490 E(ANGL)=217.182 | | E(DIHE)=579.567 E(IMPR)=46.050 E(VDW )=1784.646 E(ELEC)=-27467.079 | | E(HARM)=6.201 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=30.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24150.179 grad(E)=0.548 E(BOND)=653.312 E(ANGL)=217.838 | | E(DIHE)=580.066 E(IMPR)=46.889 E(VDW )=1783.826 E(ELEC)=-27471.738 | | E(HARM)=7.647 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=30.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24150.219 grad(E)=0.617 E(BOND)=653.459 E(ANGL)=217.992 | | E(DIHE)=580.138 E(IMPR)=47.012 E(VDW )=1783.717 E(ELEC)=-27472.399 | | E(HARM)=7.868 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=30.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24152.612 grad(E)=0.585 E(BOND)=652.826 E(ANGL)=219.272 | | E(DIHE)=580.721 E(IMPR)=47.488 E(VDW )=1782.348 E(ELEC)=-27476.032 | | E(HARM)=9.514 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=29.528 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24152.616 grad(E)=0.607 E(BOND)=652.857 E(ANGL)=219.339 | | E(DIHE)=580.744 E(IMPR)=47.507 E(VDW )=1782.297 E(ELEC)=-27476.173 | | E(HARM)=9.583 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=29.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24154.659 grad(E)=0.622 E(BOND)=653.374 E(ANGL)=220.446 | | E(DIHE)=581.322 E(IMPR)=47.737 E(VDW )=1780.489 E(ELEC)=-27480.241 | | E(HARM)=11.363 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=29.118 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24154.690 grad(E)=0.550 E(BOND)=653.160 E(ANGL)=220.272 | | E(DIHE)=581.258 E(IMPR)=47.709 E(VDW )=1780.680 E(ELEC)=-27479.795 | | E(HARM)=11.157 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=29.158 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24156.309 grad(E)=0.548 E(BOND)=653.728 E(ANGL)=220.005 | | E(DIHE)=581.620 E(IMPR)=47.748 E(VDW )=1779.495 E(ELEC)=-27482.001 | | E(HARM)=12.470 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=28.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24156.313 grad(E)=0.523 E(BOND)=653.655 E(ANGL)=220.002 | | E(DIHE)=581.603 E(IMPR)=47.745 E(VDW )=1779.546 E(ELEC)=-27481.902 | | E(HARM)=12.408 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=28.858 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24157.933 grad(E)=0.447 E(BOND)=653.162 E(ANGL)=219.882 | | E(DIHE)=581.922 E(IMPR)=47.651 E(VDW )=1778.678 E(ELEC)=-27483.582 | | E(HARM)=13.546 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=28.923 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24157.956 grad(E)=0.498 E(BOND)=653.197 E(ANGL)=219.911 | | E(DIHE)=581.965 E(IMPR)=47.641 E(VDW )=1778.566 E(ELEC)=-27483.809 | | E(HARM)=13.706 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=28.933 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24159.148 grad(E)=0.552 E(BOND)=653.079 E(ANGL)=220.828 | | E(DIHE)=582.207 E(IMPR)=47.518 E(VDW )=1778.063 E(ELEC)=-27486.729 | | E(HARM)=14.877 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=29.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24159.204 grad(E)=0.449 E(BOND)=652.940 E(ANGL)=220.617 | | E(DIHE)=582.164 E(IMPR)=47.536 E(VDW )=1778.145 E(ELEC)=-27486.219 | | E(HARM)=14.665 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=29.146 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24160.391 grad(E)=0.359 E(BOND)=652.784 E(ANGL)=220.876 | | E(DIHE)=582.347 E(IMPR)=47.484 E(VDW )=1778.194 E(ELEC)=-27488.301 | | E(HARM)=15.396 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=29.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24160.425 grad(E)=0.417 E(BOND)=652.865 E(ANGL)=220.971 | | E(DIHE)=582.385 E(IMPR)=47.477 E(VDW )=1778.209 E(ELEC)=-27488.714 | | E(HARM)=15.547 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=29.209 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24161.335 grad(E)=0.466 E(BOND)=652.309 E(ANGL)=221.580 | | E(DIHE)=582.579 E(IMPR)=47.629 E(VDW )=1778.232 E(ELEC)=-27490.919 | | E(HARM)=16.271 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=29.316 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24161.351 grad(E)=0.410 E(BOND)=652.295 E(ANGL)=221.488 | | E(DIHE)=582.556 E(IMPR)=47.610 E(VDW )=1778.227 E(ELEC)=-27490.666 | | E(HARM)=16.185 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=29.302 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24162.317 grad(E)=0.365 E(BOND)=651.860 E(ANGL)=221.990 | | E(DIHE)=582.720 E(IMPR)=47.995 E(VDW )=1777.969 E(ELEC)=-27492.793 | | E(HARM)=16.767 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=29.526 | | 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= 0.0001 ----------------------- | Etotal =-24162.323 grad(E)=0.394 E(BOND)=651.870 E(ANGL)=222.050 | | E(DIHE)=582.735 E(IMPR)=48.029 E(VDW )=1777.948 E(ELEC)=-27492.978 | | E(HARM)=16.819 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=29.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24163.206 grad(E)=0.375 E(BOND)=652.402 E(ANGL)=221.610 | | E(DIHE)=582.976 E(IMPR)=48.629 E(VDW )=1777.478 E(ELEC)=-27495.136 | | E(HARM)=17.391 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=29.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24163.206 grad(E)=0.371 E(BOND)=652.390 E(ANGL)=221.613 | | E(DIHE)=582.973 E(IMPR)=48.622 E(VDW )=1777.483 E(ELEC)=-27495.111 | | E(HARM)=17.384 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=29.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24163.990 grad(E)=0.374 E(BOND)=652.939 E(ANGL)=221.924 | | E(DIHE)=583.247 E(IMPR)=49.172 E(VDW )=1776.786 E(ELEC)=-27497.106 | | E(HARM)=17.855 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=29.477 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78457 -6.88365 5.40192 velocity [A/ps] : -0.01218 -0.01479 -0.02188 ang. mom. [amu A/ps] : 41081.79460 -18343.84411 107358.39479 kin. ener. [Kcal/mol] : 0.29486 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78457 -6.88365 5.40192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22446.206 E(kin)=1735.639 temperature=99.773 | | Etotal =-24181.845 grad(E)=0.409 E(BOND)=652.939 E(ANGL)=221.924 | | E(DIHE)=583.247 E(IMPR)=49.172 E(VDW )=1776.786 E(ELEC)=-27497.106 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=29.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20391.749 E(kin)=1426.430 temperature=81.998 | | Etotal =-21818.179 grad(E)=16.586 E(BOND)=1297.032 E(ANGL)=668.375 | | E(DIHE)=600.504 E(IMPR)=77.094 E(VDW )=1789.584 E(ELEC)=-26712.918 | | E(HARM)=424.523 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=30.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21250.890 E(kin)=1403.271 temperature=80.667 | | Etotal =-22654.161 grad(E)=12.968 E(BOND)=997.668 E(ANGL)=522.745 | | E(DIHE)=590.551 E(IMPR)=63.091 E(VDW )=1820.309 E(ELEC)=-27040.785 | | E(HARM)=354.469 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=32.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=657.914 E(kin)=174.551 temperature=10.034 | | Etotal =574.460 grad(E)=2.486 E(BOND)=104.108 E(ANGL)=102.523 | | E(DIHE)=5.072 E(IMPR)=7.360 E(VDW )=34.075 E(ELEC)=302.137 | | E(HARM)=145.833 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=1.886 | | 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 783689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20713.489 E(kin)=1782.835 temperature=102.486 | | Etotal =-22496.324 grad(E)=15.292 E(BOND)=1006.449 E(ANGL)=626.355 | | E(DIHE)=618.516 E(IMPR)=69.610 E(VDW )=1874.465 E(ELEC)=-27108.504 | | E(HARM)=375.355 E(CDIH)=7.065 E(NCS )=0.000 E(NOE )=34.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20483.038 E(kin)=1805.892 temperature=103.812 | | Etotal =-22288.930 grad(E)=14.753 E(BOND)=1072.390 E(ANGL)=606.255 | | E(DIHE)=611.936 E(IMPR)=76.822 E(VDW )=1806.836 E(ELEC)=-26917.556 | | E(HARM)=414.010 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=34.734 | | 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)=147.375 E(kin)=147.702 temperature=8.491 | | Etotal =215.905 grad(E)=1.777 E(BOND)=103.093 E(ANGL)=76.102 | | E(DIHE)=5.508 E(IMPR)=2.611 E(VDW )=37.439 E(ELEC)=148.670 | | E(HARM)=25.500 E(CDIH)=1.285 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 100 steps ----------------------------- | E(kin)+E(total)=-20866.964 E(kin)=1604.581 temperature=92.239 | | Etotal =-22471.546 grad(E)=13.860 E(BOND)=1035.029 E(ANGL)=564.500 | | E(DIHE)=601.244 E(IMPR)=69.956 E(VDW )=1813.572 E(ELEC)=-26979.171 | | E(HARM)=384.240 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=33.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=612.115 E(kin)=258.201 temperature=14.843 | | Etotal =470.806 grad(E)=2.338 E(BOND)=110.132 E(ANGL)=99.472 | | E(DIHE)=11.932 E(IMPR)=8.811 E(VDW )=36.425 E(ELEC)=245.949 | | E(HARM)=108.835 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=2.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20585.140 E(kin)=1757.557 temperature=101.033 | | Etotal =-22342.697 grad(E)=14.223 E(BOND)=1057.869 E(ANGL)=599.248 | | E(DIHE)=619.394 E(IMPR)=74.873 E(VDW )=1840.271 E(ELEC)=-26975.618 | | E(HARM)=401.199 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=33.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20650.195 E(kin)=1717.845 temperature=98.750 | | Etotal =-22368.040 grad(E)=14.377 E(BOND)=1063.747 E(ANGL)=591.249 | | E(DIHE)=621.151 E(IMPR)=68.097 E(VDW )=1857.952 E(ELEC)=-27010.287 | | E(HARM)=401.812 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=33.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.222 E(kin)=104.237 temperature=5.992 | | Etotal =110.670 grad(E)=1.362 E(BOND)=80.485 E(ANGL)=49.727 | | E(DIHE)=0.683 E(IMPR)=3.908 E(VDW )=10.919 E(ELEC)=38.434 | | E(HARM)=16.006 E(CDIH)=1.198 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20794.708 E(kin)=1642.336 temperature=94.410 | | Etotal =-22437.044 grad(E)=14.032 E(BOND)=1044.602 E(ANGL)=573.416 | | E(DIHE)=607.879 E(IMPR)=69.337 E(VDW )=1828.366 E(ELEC)=-26989.543 | | E(HARM)=390.097 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=33.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=511.019 E(kin)=225.650 temperature=12.971 | | Etotal =392.728 grad(E)=2.079 E(BOND)=102.121 E(ANGL)=87.062 | | E(DIHE)=13.533 E(IMPR)=7.590 E(VDW )=36.905 E(ELEC)=202.571 | | E(HARM)=89.725 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20679.767 E(kin)=1756.159 temperature=100.953 | | Etotal =-22435.926 grad(E)=13.942 E(BOND)=1027.197 E(ANGL)=575.515 | | E(DIHE)=606.701 E(IMPR)=68.876 E(VDW )=1836.008 E(ELEC)=-26986.553 | | E(HARM)=394.543 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=36.099 | | 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)=-20629.659 E(kin)=1757.174 temperature=101.011 | | Etotal =-22386.833 grad(E)=14.391 E(BOND)=1040.171 E(ANGL)=585.911 | | E(DIHE)=613.259 E(IMPR)=73.350 E(VDW )=1839.841 E(ELEC)=-26984.608 | | E(HARM)=404.484 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=35.351 | | 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)=20.745 E(kin)=74.749 temperature=4.297 | | Etotal =72.590 grad(E)=0.797 E(BOND)=69.304 E(ANGL)=26.064 | | E(DIHE)=2.854 E(IMPR)=2.256 E(VDW )=6.027 E(ELEC)=35.161 | | E(HARM)=11.955 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=1.157 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20753.446 E(kin)=1671.045 temperature=96.060 | | Etotal =-22424.491 grad(E)=14.122 E(BOND)=1043.494 E(ANGL)=576.540 | | E(DIHE)=609.224 E(IMPR)=70.340 E(VDW )=1831.234 E(ELEC)=-26988.309 | | E(HARM)=393.694 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=34.111 | | 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 200 steps ----------------------- | E(kin)+E(total)=448.409 E(kin)=205.080 temperature=11.789 | | Etotal =342.734 grad(E)=1.850 E(BOND)=95.005 E(ANGL)=76.707 | | E(DIHE)=12.034 E(IMPR)=6.892 E(VDW )=32.484 E(ELEC)=176.323 | | E(HARM)=78.183 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=2.480 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78557 -6.88138 5.40134 velocity [A/ps] : 0.01750 -0.01647 -0.01450 ang. mom. [amu A/ps] : -28076.98468 37217.23029 18851.77451 kin. ener. [Kcal/mol] : 0.27468 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78557 -6.88138 5.40134 velocity [A/ps] : -0.02846 0.00032 -0.01782 ang. mom. [amu A/ps] : -49802.48960 -38317.56508 51335.40139 kin. ener. [Kcal/mol] : 0.39323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78557 -6.88138 5.40134 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19294.335 E(kin)=3536.134 temperature=203.274 | | Etotal =-22830.469 grad(E)=13.588 E(BOND)=1027.197 E(ANGL)=575.515 | | E(DIHE)=606.701 E(IMPR)=68.876 E(VDW )=1836.008 E(ELEC)=-26986.553 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=36.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16803.759 E(kin)=3217.398 temperature=184.952 | | Etotal =-20021.157 grad(E)=22.859 E(BOND)=1844.134 E(ANGL)=1030.985 | | E(DIHE)=626.448 E(IMPR)=90.791 E(VDW )=1807.775 E(ELEC)=-26261.335 | | E(HARM)=797.614 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=35.305 | | 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)=-17825.720 E(kin)=3068.506 temperature=176.393 | | Etotal =-20894.226 grad(E)=20.203 E(BOND)=1489.322 E(ANGL)=901.162 | | E(DIHE)=617.368 E(IMPR)=77.565 E(VDW )=1870.164 E(ELEC)=-26574.789 | | E(HARM)=680.395 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=38.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=818.255 E(kin)=218.078 temperature=12.536 | | Etotal =705.555 grad(E)=1.835 E(BOND)=132.944 E(ANGL)=116.163 | | E(DIHE)=5.230 E(IMPR)=7.325 E(VDW )=57.139 E(ELEC)=311.843 | | E(HARM)=265.279 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=1.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17036.364 E(kin)=3543.644 temperature=203.706 | | Etotal =-20580.008 grad(E)=22.133 E(BOND)=1580.785 E(ANGL)=1018.474 | | E(DIHE)=631.682 E(IMPR)=84.102 E(VDW )=1916.656 E(ELEC)=-26604.516 | | E(HARM)=732.853 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=49.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16834.145 E(kin)=3527.523 temperature=202.779 | | Etotal =-20361.668 grad(E)=21.823 E(BOND)=1614.015 E(ANGL)=1002.127 | | E(DIHE)=632.467 E(IMPR)=87.118 E(VDW )=1857.068 E(ELEC)=-26368.040 | | E(HARM)=770.174 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=37.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.596 E(kin)=130.925 temperature=7.526 | | Etotal =185.048 grad(E)=1.108 E(BOND)=102.399 E(ANGL)=71.947 | | E(DIHE)=2.727 E(IMPR)=2.289 E(VDW )=41.026 E(ELEC)=149.422 | | E(HARM)=20.184 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=3.906 | | 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)=-17329.933 E(kin)=3298.015 temperature=189.586 | | Etotal =-20627.947 grad(E)=21.013 E(BOND)=1551.669 E(ANGL)=951.644 | | E(DIHE)=624.917 E(IMPR)=82.342 E(VDW )=1863.616 E(ELEC)=-26471.414 | | E(HARM)=725.284 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=37.573 | | 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 100 steps ----------------------- | E(kin)+E(total)=765.958 E(kin)=291.588 temperature=16.762 | | Etotal =580.457 grad(E)=1.719 E(BOND)=134.041 E(ANGL)=109.012 | | E(DIHE)=8.625 E(IMPR)=7.229 E(VDW )=50.168 E(ELEC)=265.467 | | E(HARM)=193.404 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=3.055 | | 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 783248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16916.296 E(kin)=3421.863 temperature=196.705 | | Etotal =-20338.159 grad(E)=21.850 E(BOND)=1579.142 E(ANGL)=999.276 | | E(DIHE)=628.266 E(IMPR)=81.370 E(VDW )=1902.670 E(ELEC)=-26347.848 | | E(HARM)=770.865 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=41.112 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16995.790 E(kin)=3455.197 temperature=198.622 | | Etotal =-20450.987 grad(E)=21.577 E(BOND)=1598.587 E(ANGL)=985.060 | | E(DIHE)=630.633 E(IMPR)=80.875 E(VDW )=1879.131 E(ELEC)=-26444.689 | | E(HARM)=772.199 E(CDIH)=8.431 E(NCS )=0.000 E(NOE )=38.785 | | 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)=59.246 E(kin)=92.074 temperature=5.293 | | Etotal =109.950 grad(E)=0.907 E(BOND)=94.118 E(ANGL)=52.859 | | E(DIHE)=0.998 E(IMPR)=1.908 E(VDW )=16.028 E(ELEC)=70.068 | | E(HARM)=28.560 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17218.552 E(kin)=3350.409 temperature=192.598 | | Etotal =-20568.961 grad(E)=21.201 E(BOND)=1567.308 E(ANGL)=962.783 | | E(DIHE)=626.822 E(IMPR)=81.853 E(VDW )=1868.788 E(ELEC)=-26462.506 | | E(HARM)=740.923 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=37.977 | | 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 150 steps ----------------------- | E(kin)+E(total)=645.840 E(kin)=254.948 temperature=14.656 | | Etotal =485.395 grad(E)=1.521 E(BOND)=124.177 E(ANGL)=95.404 | | E(DIHE)=7.562 E(IMPR)=6.044 E(VDW )=42.626 E(ELEC)=220.856 | | E(HARM)=160.306 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=4.277 | | 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 783805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17076.636 E(kin)=3697.234 temperature=212.535 | | Etotal =-20773.871 grad(E)=20.179 E(BOND)=1445.173 E(ANGL)=899.176 | | E(DIHE)=621.913 E(IMPR)=74.042 E(VDW )=1888.525 E(ELEC)=-26477.159 | | E(HARM)=727.560 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=40.258 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16967.689 E(kin)=3512.610 temperature=201.922 | | Etotal =-20480.300 grad(E)=21.604 E(BOND)=1594.154 E(ANGL)=986.946 | | E(DIHE)=627.240 E(IMPR)=81.074 E(VDW )=1892.589 E(ELEC)=-26469.945 | | E(HARM)=760.258 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=39.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.443 E(kin)=73.035 temperature=4.198 | | Etotal =98.056 grad(E)=0.702 E(BOND)=84.621 E(ANGL)=36.450 | | E(DIHE)=2.905 E(IMPR)=3.419 E(VDW )=10.198 E(ELEC)=73.759 | | E(HARM)=10.163 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=1.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17155.836 E(kin)=3390.959 temperature=194.929 | | Etotal =-20546.795 grad(E)=21.302 E(BOND)=1574.020 E(ANGL)=968.824 | | E(DIHE)=626.927 E(IMPR)=81.658 E(VDW )=1874.738 E(ELEC)=-26464.366 | | E(HARM)=745.757 E(CDIH)=7.389 E(NCS )=0.000 E(NOE )=38.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=570.345 E(kin)=234.554 temperature=13.483 | | Etotal =424.952 grad(E)=1.375 E(BOND)=116.147 E(ANGL)=85.253 | | E(DIHE)=6.710 E(IMPR)=5.517 E(VDW )=38.665 E(ELEC)=194.816 | | E(HARM)=139.174 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=3.829 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78431 -6.88193 5.40080 velocity [A/ps] : 0.01983 0.00551 -0.02639 ang. mom. [amu A/ps] : -50645.14839 33894.92892 44676.61543 kin. ener. [Kcal/mol] : 0.39048 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78431 -6.88193 5.40080 velocity [A/ps] : 0.00273 -0.00787 0.00909 ang. mom. [amu A/ps] : -27641.91633 255129.92743 1449.89193 kin. ener. [Kcal/mol] : 0.05301 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78431 -6.88193 5.40080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16284.304 E(kin)=5217.126 temperature=299.906 | | Etotal =-21501.430 grad(E)=19.688 E(BOND)=1445.173 E(ANGL)=899.176 | | E(DIHE)=621.913 E(IMPR)=74.042 E(VDW )=1888.525 E(ELEC)=-26477.159 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=40.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13010.146 E(kin)=5023.733 temperature=288.789 | | Etotal =-18033.879 grad(E)=27.505 E(BOND)=2289.200 E(ANGL)=1455.939 | | E(DIHE)=635.013 E(IMPR)=101.993 E(VDW )=1737.745 E(ELEC)=-25530.683 | | E(HARM)=1214.388 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=53.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14384.048 E(kin)=4680.084 temperature=269.034 | | Etotal =-19064.132 grad(E)=25.312 E(BOND)=1958.026 E(ANGL)=1284.039 | | E(DIHE)=628.359 E(IMPR)=91.485 E(VDW )=1886.963 E(ELEC)=-25992.709 | | E(HARM)=1024.871 E(CDIH)=8.715 E(NCS )=0.000 E(NOE )=46.119 | | 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 50 steps ----------------------- | E(kin)+E(total)=1079.955 E(kin)=261.953 temperature=15.058 | | Etotal =940.940 grad(E)=1.738 E(BOND)=146.188 E(ANGL)=138.298 | | E(DIHE)=3.284 E(IMPR)=9.703 E(VDW )=96.928 E(ELEC)=389.611 | | E(HARM)=408.516 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13362.963 E(kin)=5240.356 temperature=301.241 | | Etotal =-18603.318 grad(E)=27.386 E(BOND)=2130.214 E(ANGL)=1438.520 | | E(DIHE)=643.043 E(IMPR)=98.815 E(VDW )=1984.855 E(ELEC)=-26095.125 | | E(HARM)=1133.305 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=54.212 | | 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)=-13106.871 E(kin)=5284.347 temperature=303.770 | | Etotal =-18391.217 grad(E)=27.040 E(BOND)=2143.140 E(ANGL)=1422.249 | | E(DIHE)=638.565 E(IMPR)=104.004 E(VDW )=1874.886 E(ELEC)=-25779.508 | | E(HARM)=1149.709 E(CDIH)=10.015 E(NCS )=0.000 E(NOE )=45.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.703 E(kin)=114.064 temperature=6.557 | | Etotal =204.286 grad(E)=0.851 E(BOND)=102.845 E(ANGL)=79.206 | | E(DIHE)=2.872 E(IMPR)=4.007 E(VDW )=68.223 E(ELEC)=195.105 | | E(HARM)=19.189 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=9.749 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13745.459 E(kin)=4982.216 temperature=286.402 | | Etotal =-18727.675 grad(E)=26.176 E(BOND)=2050.583 E(ANGL)=1353.144 | | E(DIHE)=633.462 E(IMPR)=97.744 E(VDW )=1880.925 E(ELEC)=-25886.109 | | E(HARM)=1087.290 E(CDIH)=9.365 E(NCS )=0.000 E(NOE )=45.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1000.854 E(kin)=363.453 temperature=20.893 | | Etotal =759.443 grad(E)=1.618 E(BOND)=156.655 E(ANGL)=132.195 | | E(DIHE)=5.963 E(IMPR)=9.710 E(VDW )=84.031 E(ELEC)=326.029 | | E(HARM)=295.843 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=8.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13223.930 E(kin)=5079.577 temperature=291.999 | | Etotal =-18303.507 grad(E)=27.540 E(BOND)=2148.030 E(ANGL)=1433.706 | | E(DIHE)=644.809 E(IMPR)=101.825 E(VDW )=1933.865 E(ELEC)=-25801.211 | | E(HARM)=1177.453 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=47.833 | | 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)=-13335.410 E(kin)=5190.796 temperature=298.392 | | Etotal =-18526.206 grad(E)=26.725 E(BOND)=2100.099 E(ANGL)=1395.922 | | E(DIHE)=642.514 E(IMPR)=93.389 E(VDW )=1945.843 E(ELEC)=-25910.626 | | E(HARM)=1152.956 E(CDIH)=10.043 E(NCS )=0.000 E(NOE )=43.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.754 E(kin)=88.855 temperature=5.108 | | Etotal =111.536 grad(E)=0.740 E(BOND)=80.760 E(ANGL)=54.132 | | E(DIHE)=2.265 E(IMPR)=3.873 E(VDW )=26.568 E(ELEC)=53.186 | | E(HARM)=18.512 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=3.748 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13608.776 E(kin)=5051.742 temperature=290.399 | | Etotal =-18660.518 grad(E)=26.359 E(BOND)=2067.088 E(ANGL)=1367.403 | | E(DIHE)=636.479 E(IMPR)=96.293 E(VDW )=1902.564 E(ELEC)=-25894.281 | | E(HARM)=1109.179 E(CDIH)=9.591 E(NCS )=0.000 E(NOE )=45.165 | | 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 150 steps ----------------------- | E(kin)+E(total)=840.255 E(kin)=316.805 temperature=18.211 | | Etotal =630.610 grad(E)=1.413 E(BOND)=138.128 E(ANGL)=114.165 | | E(DIHE)=6.605 E(IMPR)=8.489 E(VDW )=76.676 E(ELEC)=268.216 | | E(HARM)=243.764 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=7.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13375.483 E(kin)=5534.945 temperature=318.176 | | Etotal =-18910.428 grad(E)=25.249 E(BOND)=1948.360 E(ANGL)=1282.628 | | E(DIHE)=636.156 E(IMPR)=94.267 E(VDW )=1955.021 E(ELEC)=-25974.091 | | E(HARM)=1100.160 E(CDIH)=9.937 E(NCS )=0.000 E(NOE )=37.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13273.060 E(kin)=5254.116 temperature=302.032 | | Etotal =-18527.176 grad(E)=26.718 E(BOND)=2090.254 E(ANGL)=1396.274 | | E(DIHE)=642.975 E(IMPR)=98.882 E(VDW )=1906.028 E(ELEC)=-25881.816 | | E(HARM)=1162.928 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=46.697 | | 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)=46.777 E(kin)=83.185 temperature=4.782 | | Etotal =103.281 grad(E)=0.586 E(BOND)=97.586 E(ANGL)=50.240 | | E(DIHE)=2.815 E(IMPR)=3.823 E(VDW )=41.100 E(ELEC)=85.323 | | E(HARM)=23.953 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13524.847 E(kin)=5102.336 temperature=293.307 | | Etotal =-18627.183 grad(E)=26.449 E(BOND)=2072.880 E(ANGL)=1374.621 | | E(DIHE)=638.103 E(IMPR)=96.940 E(VDW )=1903.430 E(ELEC)=-25891.165 | | E(HARM)=1122.616 E(CDIH)=9.844 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 200 steps ----------------------- | E(kin)+E(total)=742.429 E(kin)=291.003 temperature=16.728 | | Etotal =551.591 grad(E)=1.268 E(BOND)=129.580 E(ANGL)=102.774 | | E(DIHE)=6.528 E(IMPR)=7.679 E(VDW )=69.527 E(ELEC)=236.229 | | E(HARM)=212.723 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78460 -6.88318 5.40451 velocity [A/ps] : -0.00755 0.00367 -0.00023 ang. mom. [amu A/ps] :-150659.52621 -58114.61220 -4138.76643 kin. ener. [Kcal/mol] : 0.02456 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78460 -6.88318 5.40451 velocity [A/ps] : -0.03618 0.04951 -0.04579 ang. mom. [amu A/ps] : 174587.49841 183690.35156 120110.07770 kin. ener. [Kcal/mol] : 2.04237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78460 -6.88318 5.40451 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13091.468 E(kin)=6919.120 temperature=397.745 | | Etotal =-20010.588 grad(E)=24.718 E(BOND)=1948.360 E(ANGL)=1282.628 | | E(DIHE)=636.156 E(IMPR)=94.267 E(VDW )=1955.021 E(ELEC)=-25974.091 | | E(HARM)=0.000 E(CDIH)=9.937 E(NCS )=0.000 E(NOE )=37.134 | | 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 782252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9261.014 E(kin)=6668.383 temperature=383.331 | | Etotal =-15929.397 grad(E)=31.912 E(BOND)=2875.414 E(ANGL)=1873.201 | | E(DIHE)=644.135 E(IMPR)=117.879 E(VDW )=1796.075 E(ELEC)=-24966.339 | | E(HARM)=1672.612 E(CDIH)=10.171 E(NCS )=0.000 E(NOE )=47.456 | | 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)=-10900.138 E(kin)=6325.188 temperature=363.603 | | Etotal =-17225.326 grad(E)=29.644 E(BOND)=2473.641 E(ANGL)=1695.284 | | E(DIHE)=641.298 E(IMPR)=103.167 E(VDW )=1904.393 E(ELEC)=-25460.526 | | E(HARM)=1357.547 E(CDIH)=12.591 E(NCS )=0.000 E(NOE )=47.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1264.404 E(kin)=283.735 temperature=16.310 | | Etotal =1118.415 grad(E)=1.638 E(BOND)=186.855 E(ANGL)=147.361 | | E(DIHE)=3.342 E(IMPR)=7.694 E(VDW )=117.078 E(ELEC)=398.836 | | E(HARM)=563.969 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=4.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9586.296 E(kin)=7004.815 temperature=402.671 | | Etotal =-16591.111 grad(E)=31.693 E(BOND)=2682.281 E(ANGL)=1890.409 | | E(DIHE)=664.756 E(IMPR)=114.327 E(VDW )=1968.824 E(ELEC)=-25423.877 | | E(HARM)=1440.927 E(CDIH)=12.666 E(NCS )=0.000 E(NOE )=58.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9311.040 E(kin)=7022.533 temperature=403.690 | | Etotal =-16333.572 grad(E)=31.511 E(BOND)=2699.733 E(ANGL)=1870.659 | | E(DIHE)=657.071 E(IMPR)=117.922 E(VDW )=1883.263 E(ELEC)=-25111.169 | | E(HARM)=1487.080 E(CDIH)=12.547 E(NCS )=0.000 E(NOE )=49.322 | | 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)=152.002 E(kin)=129.450 temperature=7.441 | | Etotal =221.598 grad(E)=0.668 E(BOND)=111.614 E(ANGL)=63.506 | | E(DIHE)=5.096 E(IMPR)=2.848 E(VDW )=47.437 E(ELEC)=162.699 | | E(HARM)=66.879 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10105.589 E(kin)=6673.860 temperature=383.646 | | Etotal =-16779.449 grad(E)=30.578 E(BOND)=2586.687 E(ANGL)=1782.972 | | E(DIHE)=649.185 E(IMPR)=110.545 E(VDW )=1893.828 E(ELEC)=-25285.847 | | E(HARM)=1422.314 E(CDIH)=12.569 E(NCS )=0.000 E(NOE )=48.300 | | 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 100 steps ----------------------- | E(kin)+E(total)=1200.924 E(kin)=412.558 temperature=23.716 | | Etotal =921.296 grad(E)=1.561 E(BOND)=190.960 E(ANGL)=143.399 | | E(DIHE)=8.987 E(IMPR)=9.385 E(VDW )=89.947 E(ELEC)=351.117 | | E(HARM)=406.770 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=6.385 | | 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 782327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9497.392 E(kin)=6809.231 temperature=391.428 | | Etotal =-16306.623 grad(E)=31.582 E(BOND)=2744.454 E(ANGL)=1941.402 | | E(DIHE)=663.851 E(IMPR)=112.690 E(VDW )=1880.430 E(ELEC)=-25194.098 | | E(HARM)=1492.995 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=40.193 | | 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)=-9593.024 E(kin)=6937.620 temperature=398.808 | | Etotal =-16530.644 grad(E)=31.127 E(BOND)=2657.949 E(ANGL)=1821.621 | | E(DIHE)=665.121 E(IMPR)=109.362 E(VDW )=1899.272 E(ELEC)=-25232.418 | | E(HARM)=1484.613 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=51.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.877 E(kin)=114.008 temperature=6.554 | | Etotal =130.654 grad(E)=0.708 E(BOND)=110.277 E(ANGL)=78.576 | | E(DIHE)=1.916 E(IMPR)=3.032 E(VDW )=50.222 E(ELEC)=84.542 | | E(HARM)=31.572 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=6.863 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9934.734 E(kin)=6761.780 temperature=388.700 | | Etotal =-16696.514 grad(E)=30.761 E(BOND)=2610.441 E(ANGL)=1795.855 | | E(DIHE)=654.497 E(IMPR)=110.150 E(VDW )=1895.643 E(ELEC)=-25268.037 | | E(HARM)=1443.080 E(CDIH)=12.593 E(NCS )=0.000 E(NOE )=49.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1010.361 E(kin)=365.050 temperature=20.985 | | Etotal =765.051 grad(E)=1.363 E(BOND)=171.734 E(ANGL)=126.881 | | E(DIHE)=10.560 E(IMPR)=7.880 E(VDW )=79.000 E(ELEC)=291.900 | | E(HARM)=333.920 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=6.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9646.384 E(kin)=7243.745 temperature=416.406 | | Etotal =-16890.129 grad(E)=29.714 E(BOND)=2500.107 E(ANGL)=1760.742 | | E(DIHE)=660.513 E(IMPR)=111.254 E(VDW )=1927.206 E(ELEC)=-25319.110 | | E(HARM)=1409.919 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=48.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9517.400 E(kin)=6992.824 temperature=401.982 | | Etotal =-16510.225 grad(E)=31.164 E(BOND)=2650.380 E(ANGL)=1849.660 | | E(DIHE)=665.464 E(IMPR)=116.219 E(VDW )=1918.918 E(ELEC)=-25283.904 | | E(HARM)=1508.963 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=49.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.655 E(kin)=112.901 temperature=6.490 | | Etotal =140.736 grad(E)=0.699 E(BOND)=99.691 E(ANGL)=56.833 | | E(DIHE)=3.628 E(IMPR)=2.866 E(VDW )=23.760 E(ELEC)=74.372 | | E(HARM)=41.685 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=7.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9830.400 E(kin)=6819.541 temperature=392.021 | | Etotal =-16649.942 grad(E)=30.862 E(BOND)=2620.426 E(ANGL)=1809.306 | | E(DIHE)=657.239 E(IMPR)=111.667 E(VDW )=1901.462 E(ELEC)=-25272.004 | | E(HARM)=1459.551 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=49.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=894.105 E(kin)=336.366 temperature=19.336 | | Etotal =671.145 grad(E)=1.244 E(BOND)=157.807 E(ANGL)=115.864 | | E(DIHE)=10.463 E(IMPR)=7.452 E(VDW )=70.167 E(ELEC)=255.605 | | E(HARM)=291.333 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=6.789 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.78595 -6.88718 5.40307 velocity [A/ps] : 0.05427 0.01385 -0.00515 ang. mom. [amu A/ps] : 12463.32740 100686.21871-232610.77042 kin. ener. [Kcal/mol] : 1.10330 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.78595 -6.88718 5.40307 velocity [A/ps] : -0.02444 0.03806 0.01255 ang. mom. [amu A/ps] : 37140.74004-140746.67521 -87104.87042 kin. ener. [Kcal/mol] : 0.76822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.78595 -6.88718 5.40307 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9516.771 E(kin)=8783.278 temperature=504.906 | | Etotal =-18300.048 grad(E)=29.234 E(BOND)=2500.107 E(ANGL)=1760.742 | | E(DIHE)=660.513 E(IMPR)=111.254 E(VDW )=1927.206 E(ELEC)=-25319.110 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=48.454 | | 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 781497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5410.510 E(kin)=8333.779 temperature=479.067 | | Etotal =-13744.289 grad(E)=36.180 E(BOND)=3398.168 E(ANGL)=2373.758 | | E(DIHE)=676.214 E(IMPR)=139.514 E(VDW )=1764.532 E(ELEC)=-24238.059 | | E(HARM)=2067.596 E(CDIH)=14.587 E(NCS )=0.000 E(NOE )=59.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7257.480 E(kin)=8015.604 temperature=460.776 | | Etotal =-15273.084 grad(E)=33.697 E(BOND)=3033.329 E(ANGL)=2116.693 | | E(DIHE)=667.557 E(IMPR)=118.801 E(VDW )=1893.490 E(ELEC)=-24783.991 | | E(HARM)=1611.866 E(CDIH)=12.879 E(NCS )=0.000 E(NOE )=56.292 | | 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 50 steps ----------------------- | E(kin)+E(total)=1370.944 E(kin)=287.599 temperature=16.533 | | Etotal =1259.592 grad(E)=1.583 E(BOND)=203.250 E(ANGL)=165.809 | | E(DIHE)=4.800 E(IMPR)=8.258 E(VDW )=123.925 E(ELEC)=402.764 | | E(HARM)=680.166 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=9.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5730.733 E(kin)=8708.544 temperature=500.610 | | Etotal =-14439.278 grad(E)=35.841 E(BOND)=3371.060 E(ANGL)=2310.774 | | E(DIHE)=668.358 E(IMPR)=139.815 E(VDW )=1889.787 E(ELEC)=-24664.725 | | E(HARM)=1783.924 E(CDIH)=18.740 E(NCS )=0.000 E(NOE )=42.991 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5415.357 E(kin)=8761.133 temperature=503.633 | | Etotal =-14176.490 grad(E)=35.603 E(BOND)=3296.205 E(ANGL)=2303.948 | | E(DIHE)=672.959 E(IMPR)=137.960 E(VDW )=1789.659 E(ELEC)=-24302.021 | | E(HARM)=1858.177 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=49.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.412 E(kin)=132.209 temperature=7.600 | | Etotal =234.529 grad(E)=0.599 E(BOND)=114.035 E(ANGL)=74.231 | | E(DIHE)=5.309 E(IMPR)=5.147 E(VDW )=47.852 E(ELEC)=164.882 | | E(HARM)=84.670 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=4.370 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6336.418 E(kin)=8388.369 temperature=482.205 | | Etotal =-14724.787 grad(E)=34.650 E(BOND)=3164.767 E(ANGL)=2210.320 | | E(DIHE)=670.258 E(IMPR)=128.381 E(VDW )=1841.575 E(ELEC)=-24543.006 | | E(HARM)=1735.021 E(CDIH)=15.210 E(NCS )=0.000 E(NOE )=52.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1341.764 E(kin)=434.799 temperature=24.994 | | Etotal =1058.970 grad(E)=1.530 E(BOND)=210.792 E(ANGL)=158.958 | | E(DIHE)=5.736 E(IMPR)=11.794 E(VDW )=107.326 E(ELEC)=390.866 | | E(HARM)=500.064 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=8.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5707.660 E(kin)=8677.220 temperature=498.809 | | Etotal =-14384.880 grad(E)=35.208 E(BOND)=3237.911 E(ANGL)=2304.158 | | E(DIHE)=665.787 E(IMPR)=133.317 E(VDW )=1847.829 E(ELEC)=-24475.867 | | E(HARM)=1830.262 E(CDIH)=11.636 E(NCS )=0.000 E(NOE )=60.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5798.179 E(kin)=8691.457 temperature=499.628 | | Etotal =-14489.635 grad(E)=35.219 E(BOND)=3249.623 E(ANGL)=2249.203 | | E(DIHE)=665.751 E(IMPR)=130.412 E(VDW )=1873.148 E(ELEC)=-24547.053 | | E(HARM)=1819.156 E(CDIH)=16.785 E(NCS )=0.000 E(NOE )=53.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.760 E(kin)=104.860 temperature=6.028 | | Etotal =114.349 grad(E)=0.646 E(BOND)=109.027 E(ANGL)=65.576 | | E(DIHE)=1.382 E(IMPR)=5.372 E(VDW )=36.870 E(ELEC)=70.192 | | E(HARM)=29.768 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=4.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6157.005 E(kin)=8489.398 temperature=488.012 | | Etotal =-14646.403 grad(E)=34.840 E(BOND)=3193.052 E(ANGL)=2223.281 | | E(DIHE)=668.756 E(IMPR)=129.058 E(VDW )=1852.099 E(ELEC)=-24544.355 | | E(HARM)=1763.066 E(CDIH)=15.735 E(NCS )=0.000 E(NOE )=52.905 | | 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)=1124.802 E(kin)=387.443 temperature=22.272 | | Etotal =874.219 grad(E)=1.331 E(BOND)=187.575 E(ANGL)=136.435 | | E(DIHE)=5.204 E(IMPR)=10.162 E(VDW )=91.400 E(ELEC)=321.709 | | E(HARM)=410.582 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=7.113 | | 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 781761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5824.735 E(kin)=9045.362 temperature=519.972 | | Etotal =-14870.096 grad(E)=33.840 E(BOND)=2990.142 E(ANGL)=2130.349 | | E(DIHE)=660.074 E(IMPR)=138.739 E(VDW )=1978.572 E(ELEC)=-24557.776 | | E(HARM)=1716.394 E(CDIH)=15.063 E(NCS )=0.000 E(NOE )=58.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5713.267 E(kin)=8726.216 temperature=501.626 | | Etotal =-14439.483 grad(E)=35.230 E(BOND)=3235.143 E(ANGL)=2257.551 | | E(DIHE)=658.563 E(IMPR)=136.274 E(VDW )=1932.094 E(ELEC)=-24569.552 | | E(HARM)=1831.452 E(CDIH)=16.812 E(NCS )=0.000 E(NOE )=62.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.791 E(kin)=115.753 temperature=6.654 | | Etotal =136.738 grad(E)=0.653 E(BOND)=113.386 E(ANGL)=63.185 | | E(DIHE)=4.832 E(IMPR)=4.561 E(VDW )=52.327 E(ELEC)=103.039 | | E(HARM)=52.793 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=5.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6046.071 E(kin)=8548.602 temperature=491.416 | | Etotal =-14594.673 grad(E)=34.937 E(BOND)=3203.575 E(ANGL)=2231.849 | | E(DIHE)=666.207 E(IMPR)=130.862 E(VDW )=1872.098 E(ELEC)=-24550.654 | | E(HARM)=1780.163 E(CDIH)=16.004 E(NCS )=0.000 E(NOE )=55.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=993.241 E(kin)=355.597 temperature=20.441 | | Etotal =765.438 grad(E)=1.210 E(BOND)=173.016 E(ANGL)=123.204 | | E(DIHE)=6.755 E(IMPR)=9.614 E(VDW )=90.276 E(ELEC)=283.542 | | E(HARM)=357.781 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=7.872 | | 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] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.01269 0.01479 -0.03348 ang. mom. [amu A/ps] : -33657.55381-200581.31379-102335.04611 kin. ener. [Kcal/mol] : 0.52327 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5836 SELRPN: 0 atoms have been selected out of 5836 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00132 -0.04449 0.06564 ang. mom. [amu A/ps] : -73386.25185 -3145.24086 55659.06805 kin. ener. [Kcal/mol] : 2.19351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/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 14924 exclusions, 5050 interactions(1-4) and 9874 GB exclusions NBONDS: found 781103 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)=-6607.068 E(kin)=8659.274 temperature=497.778 | | Etotal =-15266.342 grad(E)=33.303 E(BOND)=2990.142 E(ANGL)=2130.349 | | E(DIHE)=1980.223 E(IMPR)=138.739 E(VDW )=1978.572 E(ELEC)=-24557.776 | | E(HARM)=0.000 E(CDIH)=15.063 E(NCS )=0.000 E(NOE )=58.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5347.608 E(kin)=8552.498 temperature=491.640 | | Etotal =-13900.106 grad(E)=34.671 E(BOND)=3078.476 E(ANGL)=2471.306 | | E(DIHE)=1817.331 E(IMPR)=174.337 E(VDW )=1460.591 E(ELEC)=-22990.467 | | E(HARM)=0.000 E(CDIH)=16.956 E(NCS )=0.000 E(NOE )=71.364 | | 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)=-6009.545 E(kin)=8540.020 temperature=490.922 | | Etotal =-14549.565 grad(E)=33.743 E(BOND)=3111.935 E(ANGL)=2313.348 | | E(DIHE)=1866.631 E(IMPR)=148.078 E(VDW )=1857.425 E(ELEC)=-23928.159 | | E(HARM)=0.000 E(CDIH)=15.802 E(NCS )=0.000 E(NOE )=65.375 | | 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)=426.326 E(kin)=97.534 temperature=5.607 | | Etotal =443.627 grad(E)=0.473 E(BOND)=102.225 E(ANGL)=100.732 | | E(DIHE)=38.095 E(IMPR)=11.041 E(VDW )=203.417 E(ELEC)=515.216 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=8.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4484.149 E(kin)=8714.482 temperature=500.951 | | Etotal =-13198.632 grad(E)=35.206 E(BOND)=3089.448 E(ANGL)=2586.112 | | E(DIHE)=1838.632 E(IMPR)=165.284 E(VDW )=640.092 E(ELEC)=-21586.302 | | E(HARM)=0.000 E(CDIH)=16.661 E(NCS )=0.000 E(NOE )=51.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4860.398 E(kin)=8597.693 temperature=494.238 | | Etotal =-13458.091 grad(E)=34.736 E(BOND)=3201.539 E(ANGL)=2512.056 | | E(DIHE)=1833.444 E(IMPR)=179.005 E(VDW )=974.527 E(ELEC)=-22238.470 | | E(HARM)=0.000 E(CDIH)=15.367 E(NCS )=0.000 E(NOE )=64.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=272.142 E(kin)=83.110 temperature=4.778 | | Etotal =260.355 grad(E)=0.372 E(BOND)=93.607 E(ANGL)=48.911 | | E(DIHE)=10.407 E(IMPR)=12.556 E(VDW )=234.255 E(ELEC)=412.214 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=5.616 | | 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)=-5434.972 E(kin)=8568.857 temperature=492.580 | | Etotal =-14003.828 grad(E)=34.240 E(BOND)=3156.737 E(ANGL)=2412.702 | | E(DIHE)=1850.038 E(IMPR)=163.541 E(VDW )=1415.976 E(ELEC)=-23083.314 | | E(HARM)=0.000 E(CDIH)=15.585 E(NCS )=0.000 E(NOE )=64.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=676.788 E(kin)=95.087 temperature=5.466 | | Etotal =655.838 grad(E)=0.654 E(BOND)=107.765 E(ANGL)=127.047 | | E(DIHE)=32.483 E(IMPR)=19.465 E(VDW )=492.955 E(ELEC)=965.115 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=6.954 | | 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 772399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4026.872 E(kin)=8706.329 temperature=500.483 | | Etotal =-12733.200 grad(E)=35.853 E(BOND)=3148.369 E(ANGL)=2674.575 | | E(DIHE)=1862.933 E(IMPR)=183.401 E(VDW )=596.336 E(ELEC)=-21281.139 | | E(HARM)=0.000 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=68.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4247.336 E(kin)=8642.704 temperature=496.825 | | Etotal =-12890.039 grad(E)=35.356 E(BOND)=3269.825 E(ANGL)=2585.809 | | E(DIHE)=1851.900 E(IMPR)=187.068 E(VDW )=604.145 E(ELEC)=-21467.779 | | E(HARM)=0.000 E(CDIH)=16.227 E(NCS )=0.000 E(NOE )=62.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.173 E(kin)=71.486 temperature=4.109 | | Etotal =140.171 grad(E)=0.284 E(BOND)=97.718 E(ANGL)=55.980 | | E(DIHE)=10.387 E(IMPR)=7.962 E(VDW )=30.104 E(ELEC)=113.487 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=7.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5039.093 E(kin)=8593.472 temperature=493.995 | | Etotal =-13632.565 grad(E)=34.612 E(BOND)=3194.433 E(ANGL)=2470.404 | | E(DIHE)=1850.658 E(IMPR)=171.383 E(VDW )=1145.366 E(ELEC)=-22544.803 | | E(HARM)=0.000 E(CDIH)=15.799 E(NCS )=0.000 E(NOE )=64.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=790.501 E(kin)=94.567 temperature=5.436 | | Etotal =754.301 grad(E)=0.767 E(BOND)=117.334 E(ANGL)=135.883 | | E(DIHE)=27.206 E(IMPR)=19.918 E(VDW )=555.666 E(ELEC)=1097.838 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=7.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3930.143 E(kin)=8739.732 temperature=502.403 | | Etotal =-12669.874 grad(E)=35.592 E(BOND)=3230.647 E(ANGL)=2565.529 | | E(DIHE)=1874.033 E(IMPR)=199.381 E(VDW )=624.905 E(ELEC)=-21252.310 | | E(HARM)=0.000 E(CDIH)=27.311 E(NCS )=0.000 E(NOE )=60.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3963.588 E(kin)=8686.771 temperature=499.358 | | Etotal =-12650.358 grad(E)=35.614 E(BOND)=3298.046 E(ANGL)=2610.698 | | E(DIHE)=1858.773 E(IMPR)=185.485 E(VDW )=606.749 E(ELEC)=-21289.121 | | E(HARM)=0.000 E(CDIH)=19.333 E(NCS )=0.000 E(NOE )=59.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.835 E(kin)=78.258 temperature=4.499 | | Etotal =80.867 grad(E)=0.453 E(BOND)=76.125 E(ANGL)=47.271 | | E(DIHE)=10.260 E(IMPR)=8.189 E(VDW )=31.280 E(ELEC)=59.280 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=7.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4770.217 E(kin)=8616.797 temperature=495.336 | | Etotal =-13387.014 grad(E)=34.862 E(BOND)=3220.336 E(ANGL)=2505.478 | | E(DIHE)=1852.687 E(IMPR)=174.909 E(VDW )=1010.711 E(ELEC)=-22230.882 | | E(HARM)=0.000 E(CDIH)=16.682 E(NCS )=0.000 E(NOE )=63.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=828.197 E(kin)=99.350 temperature=5.711 | | Etotal =780.545 grad(E)=0.825 E(BOND)=117.418 E(ANGL)=134.526 | | E(DIHE)=24.367 E(IMPR)=18.751 E(VDW )=534.989 E(ELEC)=1095.652 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=7.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4034.997 E(kin)=8795.570 temperature=505.613 | | Etotal =-12830.568 grad(E)=35.151 E(BOND)=3218.906 E(ANGL)=2480.576 | | E(DIHE)=1866.972 E(IMPR)=182.908 E(VDW )=688.937 E(ELEC)=-21372.967 | | E(HARM)=0.000 E(CDIH)=16.779 E(NCS )=0.000 E(NOE )=87.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3915.126 E(kin)=8710.983 temperature=500.750 | | Etotal =-12626.109 grad(E)=35.700 E(BOND)=3310.108 E(ANGL)=2623.895 | | E(DIHE)=1864.634 E(IMPR)=194.036 E(VDW )=644.076 E(ELEC)=-21345.976 | | E(HARM)=0.000 E(CDIH)=21.129 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.252 E(kin)=78.280 temperature=4.500 | | Etotal =95.116 grad(E)=0.308 E(BOND)=92.236 E(ANGL)=62.671 | | E(DIHE)=9.337 E(IMPR)=6.614 E(VDW )=51.246 E(ELEC)=78.964 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=13.399 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4599.199 E(kin)=8635.634 temperature=496.419 | | Etotal =-13234.833 grad(E)=35.030 E(BOND)=3238.290 E(ANGL)=2529.161 | | E(DIHE)=1855.077 E(IMPR)=178.734 E(VDW )=937.384 E(ELEC)=-22053.901 | | E(HARM)=0.000 E(CDIH)=17.572 E(NCS )=0.000 E(NOE )=62.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=816.155 E(kin)=102.671 temperature=5.902 | | Etotal =762.788 grad(E)=0.822 E(BOND)=118.409 E(ANGL)=132.314 | | E(DIHE)=22.700 E(IMPR)=18.670 E(VDW )=501.003 E(ELEC)=1042.544 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=8.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3958.828 E(kin)=8669.475 temperature=498.364 | | Etotal =-12628.303 grad(E)=35.720 E(BOND)=3281.927 E(ANGL)=2555.641 | | E(DIHE)=1846.598 E(IMPR)=185.243 E(VDW )=647.133 E(ELEC)=-21229.101 | | E(HARM)=0.000 E(CDIH)=20.241 E(NCS )=0.000 E(NOE )=64.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3972.668 E(kin)=8686.368 temperature=499.335 | | Etotal =-12659.036 grad(E)=35.651 E(BOND)=3281.209 E(ANGL)=2584.319 | | E(DIHE)=1846.069 E(IMPR)=181.508 E(VDW )=670.132 E(ELEC)=-21311.190 | | E(HARM)=0.000 E(CDIH)=19.819 E(NCS )=0.000 E(NOE )=69.099 | | 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)=43.903 E(kin)=58.028 temperature=3.336 | | Etotal =65.767 grad(E)=0.330 E(BOND)=76.615 E(ANGL)=64.166 | | E(DIHE)=13.491 E(IMPR)=4.344 E(VDW )=18.492 E(ELEC)=70.857 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=7.131 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4494.777 E(kin)=8644.090 temperature=496.905 | | Etotal =-13138.867 grad(E)=35.133 E(BOND)=3245.444 E(ANGL)=2538.354 | | E(DIHE)=1853.575 E(IMPR)=179.197 E(VDW )=892.842 E(ELEC)=-21930.116 | | E(HARM)=0.000 E(CDIH)=17.946 E(NCS )=0.000 E(NOE )=63.891 | | 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 300 steps ----------------------- | E(kin)+E(total)=780.981 E(kin)=98.504 temperature=5.663 | | Etotal =729.136 grad(E)=0.797 E(BOND)=113.657 E(ANGL)=125.291 | | E(DIHE)=21.703 E(IMPR)=17.166 E(VDW )=468.131 E(ELEC)=991.564 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=8.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3782.685 E(kin)=8684.638 temperature=499.236 | | Etotal =-12467.322 grad(E)=36.022 E(BOND)=3276.935 E(ANGL)=2631.587 | | E(DIHE)=1886.199 E(IMPR)=182.847 E(VDW )=648.650 E(ELEC)=-21184.012 | | E(HARM)=0.000 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=76.553 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3805.841 E(kin)=8677.282 temperature=498.813 | | Etotal =-12483.124 grad(E)=35.809 E(BOND)=3306.213 E(ANGL)=2591.641 | | E(DIHE)=1869.545 E(IMPR)=187.593 E(VDW )=657.336 E(ELEC)=-21187.487 | | E(HARM)=0.000 E(CDIH)=17.629 E(NCS )=0.000 E(NOE )=74.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.916 E(kin)=56.865 temperature=3.269 | | Etotal =71.419 grad(E)=0.276 E(BOND)=70.815 E(ANGL)=48.252 | | E(DIHE)=16.797 E(IMPR)=4.924 E(VDW )=16.361 E(ELEC)=69.071 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=6.033 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4396.357 E(kin)=8648.832 temperature=497.177 | | Etotal =-13045.189 grad(E)=35.230 E(BOND)=3254.125 E(ANGL)=2545.967 | | E(DIHE)=1855.857 E(IMPR)=180.396 E(VDW )=859.198 E(ELEC)=-21824.026 | | E(HARM)=0.000 E(CDIH)=17.901 E(NCS )=0.000 E(NOE )=65.393 | | 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 350 steps ----------------------- | E(kin)+E(total)=762.650 E(kin)=94.413 temperature=5.427 | | Etotal =713.493 grad(E)=0.782 E(BOND)=110.640 E(ANGL)=118.894 | | E(DIHE)=21.801 E(IMPR)=16.269 E(VDW )=441.214 E(ELEC)=954.439 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=9.361 | | 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 736859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3719.709 E(kin)=8616.809 temperature=495.336 | | Etotal =-12336.518 grad(E)=36.027 E(BOND)=3258.862 E(ANGL)=2695.801 | | E(DIHE)=1870.684 E(IMPR)=200.844 E(VDW )=587.084 E(ELEC)=-21038.114 | | E(HARM)=0.000 E(CDIH)=11.618 E(NCS )=0.000 E(NOE )=76.703 | | 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)=-3781.894 E(kin)=8688.713 temperature=499.470 | | Etotal =-12470.606 grad(E)=35.810 E(BOND)=3316.585 E(ANGL)=2581.256 | | E(DIHE)=1854.690 E(IMPR)=198.203 E(VDW )=625.729 E(ELEC)=-21130.408 | | E(HARM)=0.000 E(CDIH)=18.421 E(NCS )=0.000 E(NOE )=64.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.417 E(kin)=53.433 temperature=3.072 | | Etotal =61.135 grad(E)=0.284 E(BOND)=76.081 E(ANGL)=53.631 | | E(DIHE)=9.946 E(IMPR)=5.734 E(VDW )=25.822 E(ELEC)=77.471 | | E(HARM)=0.000 E(CDIH)=4.427 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4319.549 E(kin)=8653.817 temperature=497.464 | | Etotal =-12973.366 grad(E)=35.302 E(BOND)=3261.932 E(ANGL)=2550.378 | | E(DIHE)=1855.711 E(IMPR)=182.622 E(VDW )=830.015 E(ELEC)=-21737.324 | | E(HARM)=0.000 E(CDIH)=17.966 E(NCS )=0.000 E(NOE )=65.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=741.805 E(kin)=91.271 temperature=5.247 | | Etotal =694.273 grad(E)=0.763 E(BOND)=108.909 E(ANGL)=113.422 | | E(DIHE)=20.697 E(IMPR)=16.443 E(VDW )=419.977 E(ELEC)=922.202 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=9.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3673.506 E(kin)=8657.109 temperature=497.653 | | Etotal =-12330.615 grad(E)=36.179 E(BOND)=3348.801 E(ANGL)=2644.098 | | E(DIHE)=1843.869 E(IMPR)=185.615 E(VDW )=655.532 E(ELEC)=-21094.626 | | E(HARM)=0.000 E(CDIH)=26.264 E(NCS )=0.000 E(NOE )=59.833 | | 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)=-3662.172 E(kin)=8694.382 temperature=499.796 | | Etotal =-12356.554 grad(E)=35.924 E(BOND)=3319.352 E(ANGL)=2600.776 | | E(DIHE)=1853.314 E(IMPR)=195.351 E(VDW )=594.607 E(ELEC)=-21009.796 | | E(HARM)=0.000 E(CDIH)=19.711 E(NCS )=0.000 E(NOE )=70.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.681 E(kin)=40.914 temperature=2.352 | | Etotal =39.275 grad(E)=0.170 E(BOND)=75.575 E(ANGL)=50.808 | | E(DIHE)=10.191 E(IMPR)=3.492 E(VDW )=27.394 E(ELEC)=57.992 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=11.278 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4246.508 E(kin)=8658.324 temperature=497.723 | | Etotal =-12904.831 grad(E)=35.372 E(BOND)=3268.312 E(ANGL)=2555.978 | | E(DIHE)=1855.444 E(IMPR)=184.036 E(VDW )=803.858 E(ELEC)=-21656.487 | | E(HARM)=0.000 E(CDIH)=18.160 E(NCS )=0.000 E(NOE )=65.867 | | 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 450 steps ----------------------- | E(kin)+E(total)=729.279 E(kin)=88.053 temperature=5.062 | | Etotal =682.792 grad(E)=0.747 E(BOND)=107.255 E(ANGL)=109.420 | | E(DIHE)=19.821 E(IMPR)=16.053 E(VDW )=402.914 E(ELEC)=899.228 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=9.581 | | 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 729317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3588.037 E(kin)=8713.879 temperature=500.917 | | Etotal =-12301.917 grad(E)=36.057 E(BOND)=3382.904 E(ANGL)=2651.544 | | E(DIHE)=1833.049 E(IMPR)=183.082 E(VDW )=602.915 E(ELEC)=-21029.629 | | E(HARM)=0.000 E(CDIH)=17.637 E(NCS )=0.000 E(NOE )=56.581 | | 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)=-3668.832 E(kin)=8688.128 temperature=499.436 | | Etotal =-12356.961 grad(E)=35.897 E(BOND)=3327.062 E(ANGL)=2568.073 | | E(DIHE)=1836.545 E(IMPR)=192.030 E(VDW )=601.009 E(ELEC)=-20965.803 | | E(HARM)=0.000 E(CDIH)=17.839 E(NCS )=0.000 E(NOE )=66.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.091 E(kin)=49.501 temperature=2.846 | | Etotal =67.740 grad(E)=0.270 E(BOND)=82.790 E(ANGL)=53.684 | | E(DIHE)=6.348 E(IMPR)=7.260 E(VDW )=35.754 E(ELEC)=62.560 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=7.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4188.740 E(kin)=8661.304 temperature=497.894 | | Etotal =-12850.044 grad(E)=35.424 E(BOND)=3274.187 E(ANGL)=2557.187 | | E(DIHE)=1853.555 E(IMPR)=184.836 E(VDW )=783.573 E(ELEC)=-21587.419 | | E(HARM)=0.000 E(CDIH)=18.128 E(NCS )=0.000 E(NOE )=65.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=713.343 E(kin)=85.457 temperature=4.913 | | Etotal =668.624 grad(E)=0.731 E(BOND)=106.533 E(ANGL)=105.247 | | E(DIHE)=19.743 E(IMPR)=15.587 E(VDW )=387.217 E(ELEC)=878.109 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=9.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3641.754 E(kin)=8758.162 temperature=503.462 | | Etotal =-12399.916 grad(E)=35.730 E(BOND)=3366.939 E(ANGL)=2562.571 | | E(DIHE)=1844.704 E(IMPR)=180.638 E(VDW )=546.518 E(ELEC)=-21002.063 | | E(HARM)=0.000 E(CDIH)=18.831 E(NCS )=0.000 E(NOE )=81.947 | | 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)=-3646.510 E(kin)=8706.887 temperature=500.515 | | Etotal =-12353.397 grad(E)=35.860 E(BOND)=3310.266 E(ANGL)=2556.547 | | E(DIHE)=1834.540 E(IMPR)=185.714 E(VDW )=576.690 E(ELEC)=-20904.428 | | E(HARM)=0.000 E(CDIH)=17.745 E(NCS )=0.000 E(NOE )=69.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.149 E(kin)=72.710 temperature=4.180 | | Etotal =71.399 grad(E)=0.350 E(BOND)=89.003 E(ANGL)=55.323 | | E(DIHE)=6.241 E(IMPR)=6.874 E(VDW )=30.182 E(ELEC)=57.478 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=11.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4139.446 E(kin)=8665.448 temperature=498.132 | | Etotal =-12804.895 grad(E)=35.464 E(BOND)=3277.467 E(ANGL)=2557.129 | | E(DIHE)=1851.826 E(IMPR)=184.916 E(VDW )=764.766 E(ELEC)=-21525.329 | | E(HARM)=0.000 E(CDIH)=18.093 E(NCS )=0.000 E(NOE )=66.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=697.821 E(kin)=85.390 temperature=4.909 | | Etotal =653.655 grad(E)=0.716 E(BOND)=105.571 E(ANGL)=101.726 | | E(DIHE)=19.692 E(IMPR)=15.008 E(VDW )=374.067 E(ELEC)=860.133 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=9.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3604.120 E(kin)=8724.757 temperature=501.542 | | Etotal =-12328.877 grad(E)=35.681 E(BOND)=3361.149 E(ANGL)=2631.569 | | E(DIHE)=1845.836 E(IMPR)=182.490 E(VDW )=585.305 E(ELEC)=-21011.280 | | E(HARM)=0.000 E(CDIH)=19.065 E(NCS )=0.000 E(NOE )=56.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3639.828 E(kin)=8691.270 temperature=499.617 | | Etotal =-12331.097 grad(E)=35.829 E(BOND)=3306.350 E(ANGL)=2623.829 | | E(DIHE)=1836.915 E(IMPR)=182.635 E(VDW )=546.231 E(ELEC)=-20907.633 | | E(HARM)=0.000 E(CDIH)=17.846 E(NCS )=0.000 E(NOE )=62.729 | | 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)=26.810 E(kin)=62.075 temperature=3.568 | | Etotal =66.944 grad(E)=0.358 E(BOND)=77.108 E(ANGL)=47.975 | | E(DIHE)=9.170 E(IMPR)=6.578 E(VDW )=36.597 E(ELEC)=51.551 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=8.738 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4097.812 E(kin)=8667.600 temperature=498.256 | | Etotal =-12765.412 grad(E)=35.494 E(BOND)=3279.874 E(ANGL)=2562.687 | | E(DIHE)=1850.583 E(IMPR)=184.726 E(VDW )=746.555 E(ELEC)=-21473.854 | | E(HARM)=0.000 E(CDIH)=18.072 E(NCS )=0.000 E(NOE )=65.945 | | 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 600 steps ----------------------- | E(kin)+E(total)=682.278 E(kin)=83.999 temperature=4.829 | | Etotal =639.673 grad(E)=0.701 E(BOND)=103.806 E(ANGL)=100.087 | | E(DIHE)=19.479 E(IMPR)=14.507 E(VDW )=363.353 E(ELEC)=841.157 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=9.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3507.007 E(kin)=8680.958 temperature=499.024 | | Etotal =-12187.965 grad(E)=35.715 E(BOND)=3321.123 E(ANGL)=2625.215 | | E(DIHE)=1824.302 E(IMPR)=197.506 E(VDW )=553.035 E(ELEC)=-20809.582 | | E(HARM)=0.000 E(CDIH)=19.274 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)=-3622.712 E(kin)=8684.729 temperature=499.241 | | Etotal =-12307.441 grad(E)=35.831 E(BOND)=3295.505 E(ANGL)=2600.960 | | E(DIHE)=1839.134 E(IMPR)=189.363 E(VDW )=537.957 E(ELEC)=-20850.933 | | E(HARM)=0.000 E(CDIH)=19.277 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.274 E(kin)=48.918 temperature=2.812 | | Etotal =75.797 grad(E)=0.170 E(BOND)=74.418 E(ANGL)=52.465 | | E(DIHE)=12.258 E(IMPR)=7.358 E(VDW )=30.040 E(ELEC)=58.594 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=6.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4061.265 E(kin)=8668.918 temperature=498.332 | | Etotal =-12730.183 grad(E)=35.520 E(BOND)=3281.076 E(ANGL)=2565.631 | | E(DIHE)=1849.703 E(IMPR)=185.082 E(VDW )=730.509 E(ELEC)=-21425.937 | | E(HARM)=0.000 E(CDIH)=18.165 E(NCS )=0.000 E(NOE )=65.588 | | 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 650 steps ----------------------- | E(kin)+E(total)=667.742 E(kin)=81.963 temperature=4.712 | | Etotal =626.929 grad(E)=0.681 E(BOND)=101.932 E(ANGL)=97.789 | | E(DIHE)=19.264 E(IMPR)=14.141 E(VDW )=353.594 E(ELEC)=825.188 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=9.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3567.036 E(kin)=8735.915 temperature=502.183 | | Etotal =-12302.951 grad(E)=35.622 E(BOND)=3328.012 E(ANGL)=2605.209 | | E(DIHE)=1829.176 E(IMPR)=179.565 E(VDW )=482.602 E(ELEC)=-20799.474 | | E(HARM)=0.000 E(CDIH)=12.712 E(NCS )=0.000 E(NOE )=59.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3541.205 E(kin)=8707.634 temperature=500.558 | | Etotal =-12248.839 grad(E)=35.873 E(BOND)=3305.337 E(ANGL)=2615.819 | | E(DIHE)=1822.324 E(IMPR)=189.554 E(VDW )=530.272 E(ELEC)=-20799.056 | | E(HARM)=0.000 E(CDIH)=19.221 E(NCS )=0.000 E(NOE )=67.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.165 E(kin)=53.957 temperature=3.102 | | Etotal =56.085 grad(E)=0.189 E(BOND)=79.221 E(ANGL)=48.048 | | E(DIHE)=6.084 E(IMPR)=8.110 E(VDW )=36.976 E(ELEC)=57.704 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=7.943 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4024.118 E(kin)=8671.683 temperature=498.491 | | Etotal =-12695.801 grad(E)=35.545 E(BOND)=3282.809 E(ANGL)=2569.216 | | E(DIHE)=1847.747 E(IMPR)=185.402 E(VDW )=716.206 E(ELEC)=-21381.160 | | E(HARM)=0.000 E(CDIH)=18.241 E(NCS )=0.000 E(NOE )=65.738 | | 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 700 steps ----------------------- | E(kin)+E(total)=657.291 E(kin)=80.904 temperature=4.651 | | Etotal =616.894 grad(E)=0.664 E(BOND)=100.674 E(ANGL)=95.977 | | E(DIHE)=19.924 E(IMPR)=13.846 E(VDW )=344.754 E(ELEC)=811.541 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=9.493 | | 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 727214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3523.566 E(kin)=8679.897 temperature=498.963 | | Etotal =-12203.463 grad(E)=35.574 E(BOND)=3340.210 E(ANGL)=2615.605 | | E(DIHE)=1816.861 E(IMPR)=201.562 E(VDW )=616.392 E(ELEC)=-20886.669 | | E(HARM)=0.000 E(CDIH)=21.124 E(NCS )=0.000 E(NOE )=71.451 | | 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)=-3538.657 E(kin)=8690.090 temperature=499.549 | | Etotal =-12228.747 grad(E)=35.823 E(BOND)=3288.249 E(ANGL)=2664.730 | | E(DIHE)=1823.940 E(IMPR)=195.831 E(VDW )=580.520 E(ELEC)=-20865.007 | | E(HARM)=0.000 E(CDIH)=18.001 E(NCS )=0.000 E(NOE )=64.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.916 E(kin)=51.030 temperature=2.933 | | Etotal =54.398 grad(E)=0.320 E(BOND)=56.052 E(ANGL)=45.870 | | E(DIHE)=5.976 E(IMPR)=5.040 E(VDW )=34.468 E(ELEC)=67.115 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=12.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3991.754 E(kin)=8672.910 temperature=498.561 | | Etotal =-12664.664 grad(E)=35.564 E(BOND)=3283.172 E(ANGL)=2575.584 | | E(DIHE)=1846.160 E(IMPR)=186.097 E(VDW )=707.160 E(ELEC)=-21346.750 | | E(HARM)=0.000 E(CDIH)=18.225 E(NCS )=0.000 E(NOE )=65.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=646.471 E(kin)=79.397 temperature=4.564 | | Etotal =607.419 grad(E)=0.651 E(BOND)=98.341 E(ANGL)=96.464 | | E(DIHE)=20.203 E(IMPR)=13.689 E(VDW )=334.897 E(ELEC)=794.714 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=9.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3589.767 E(kin)=8706.487 temperature=500.492 | | Etotal =-12296.254 grad(E)=35.443 E(BOND)=3257.025 E(ANGL)=2588.641 | | E(DIHE)=1832.059 E(IMPR)=170.284 E(VDW )=653.593 E(ELEC)=-20898.581 | | E(HARM)=0.000 E(CDIH)=28.115 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)=-3567.227 E(kin)=8706.594 temperature=500.498 | | Etotal =-12273.821 grad(E)=35.762 E(BOND)=3279.732 E(ANGL)=2613.813 | | E(DIHE)=1829.733 E(IMPR)=183.827 E(VDW )=582.790 E(ELEC)=-20854.142 | | E(HARM)=0.000 E(CDIH)=20.209 E(NCS )=0.000 E(NOE )=70.216 | | 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)=62.361 E(kin)=65.743 temperature=3.779 | | Etotal =85.383 grad(E)=0.349 E(BOND)=60.404 E(ANGL)=41.459 | | E(DIHE)=8.204 E(IMPR)=6.823 E(VDW )=30.246 E(ELEC)=55.075 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=8.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3965.221 E(kin)=8675.015 temperature=498.682 | | Etotal =-12640.237 grad(E)=35.576 E(BOND)=3282.957 E(ANGL)=2577.973 | | E(DIHE)=1845.133 E(IMPR)=185.955 E(VDW )=699.387 E(ELEC)=-21315.962 | | E(HARM)=0.000 E(CDIH)=18.349 E(NCS )=0.000 E(NOE )=65.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=634.514 E(kin)=79.034 temperature=4.543 | | Etotal =596.074 grad(E)=0.638 E(BOND)=96.412 E(ANGL)=94.429 | | E(DIHE)=20.066 E(IMPR)=13.375 E(VDW )=325.745 E(ELEC)=778.784 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=9.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3605.657 E(kin)=8681.419 temperature=499.051 | | Etotal =-12287.076 grad(E)=35.663 E(BOND)=3279.933 E(ANGL)=2640.698 | | E(DIHE)=1839.762 E(IMPR)=184.813 E(VDW )=704.696 E(ELEC)=-21020.317 | | E(HARM)=0.000 E(CDIH)=19.124 E(NCS )=0.000 E(NOE )=64.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3634.210 E(kin)=8700.674 temperature=500.157 | | Etotal =-12334.884 grad(E)=35.654 E(BOND)=3275.299 E(ANGL)=2615.854 | | E(DIHE)=1833.460 E(IMPR)=179.788 E(VDW )=627.388 E(ELEC)=-20951.019 | | E(HARM)=0.000 E(CDIH)=18.149 E(NCS )=0.000 E(NOE )=66.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.146 E(kin)=50.420 temperature=2.898 | | Etotal =61.295 grad(E)=0.287 E(BOND)=56.181 E(ANGL)=39.910 | | E(DIHE)=6.069 E(IMPR)=7.317 E(VDW )=59.479 E(ELEC)=55.861 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=8.984 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3945.750 E(kin)=8676.525 temperature=498.769 | | Etotal =-12622.275 grad(E)=35.581 E(BOND)=3282.507 E(ANGL)=2580.201 | | E(DIHE)=1844.447 E(IMPR)=185.592 E(VDW )=695.152 E(ELEC)=-21294.494 | | E(HARM)=0.000 E(CDIH)=18.337 E(NCS )=0.000 E(NOE )=65.984 | | 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 850 steps ----------------------- | E(kin)+E(total)=620.557 E(kin)=77.878 temperature=4.477 | | Etotal =582.913 grad(E)=0.623 E(BOND)=94.537 E(ANGL)=92.550 | | E(DIHE)=19.715 E(IMPR)=13.176 E(VDW )=316.802 E(ELEC)=760.516 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=9.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3640.856 E(kin)=8707.525 temperature=500.551 | | Etotal =-12348.381 grad(E)=35.971 E(BOND)=3288.076 E(ANGL)=2596.632 | | E(DIHE)=1832.148 E(IMPR)=182.429 E(VDW )=634.241 E(ELEC)=-20972.648 | | E(HARM)=0.000 E(CDIH)=31.994 E(NCS )=0.000 E(NOE )=58.748 | | 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)=-3627.408 E(kin)=8705.122 temperature=500.413 | | Etotal =-12332.530 grad(E)=35.629 E(BOND)=3272.136 E(ANGL)=2625.762 | | E(DIHE)=1836.250 E(IMPR)=187.680 E(VDW )=647.570 E(ELEC)=-20986.787 | | E(HARM)=0.000 E(CDIH)=19.457 E(NCS )=0.000 E(NOE )=65.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.442 E(kin)=53.151 temperature=3.055 | | Etotal =60.180 grad(E)=0.279 E(BOND)=59.958 E(ANGL)=43.563 | | E(DIHE)=10.704 E(IMPR)=3.277 E(VDW )=25.794 E(ELEC)=42.965 | | E(HARM)=0.000 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=8.558 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3928.064 E(kin)=8678.114 temperature=498.861 | | Etotal =-12606.178 grad(E)=35.583 E(BOND)=3281.930 E(ANGL)=2582.733 | | E(DIHE)=1843.991 E(IMPR)=185.708 E(VDW )=692.508 E(ELEC)=-21277.400 | | E(HARM)=0.000 E(CDIH)=18.399 E(NCS )=0.000 E(NOE )=65.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=607.516 E(kin)=76.993 temperature=4.426 | | Etotal =570.540 grad(E)=0.609 E(BOND)=92.985 E(ANGL)=91.126 | | E(DIHE)=19.416 E(IMPR)=12.837 E(VDW )=308.129 E(ELEC)=742.511 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=9.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3599.998 E(kin)=8654.764 temperature=497.518 | | Etotal =-12254.761 grad(E)=35.627 E(BOND)=3196.906 E(ANGL)=2628.891 | | E(DIHE)=1841.099 E(IMPR)=190.267 E(VDW )=583.534 E(ELEC)=-20779.364 | | E(HARM)=0.000 E(CDIH)=12.245 E(NCS )=0.000 E(NOE )=71.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3651.148 E(kin)=8690.449 temperature=499.570 | | Etotal =-12341.597 grad(E)=35.558 E(BOND)=3248.132 E(ANGL)=2595.188 | | E(DIHE)=1838.489 E(IMPR)=187.459 E(VDW )=618.324 E(ELEC)=-20908.567 | | E(HARM)=0.000 E(CDIH)=19.067 E(NCS )=0.000 E(NOE )=60.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.120 E(kin)=48.939 temperature=2.813 | | Etotal =58.035 grad(E)=0.229 E(BOND)=68.976 E(ANGL)=32.141 | | E(DIHE)=11.233 E(IMPR)=9.283 E(VDW )=29.967 E(ELEC)=83.242 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=4.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3913.490 E(kin)=8678.763 temperature=498.898 | | Etotal =-12592.253 grad(E)=35.582 E(BOND)=3280.152 E(ANGL)=2583.388 | | E(DIHE)=1843.702 E(IMPR)=185.800 E(VDW )=688.604 E(ELEC)=-21257.987 | | E(HARM)=0.000 E(CDIH)=18.434 E(NCS )=0.000 E(NOE )=65.655 | | 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 950 steps ----------------------- | E(kin)+E(total)=594.575 E(kin)=75.826 temperature=4.359 | | Etotal =558.616 grad(E)=0.595 E(BOND)=92.187 E(ANGL)=89.045 | | E(DIHE)=19.113 E(IMPR)=12.681 E(VDW )=300.446 E(ELEC)=727.636 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=9.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3576.299 E(kin)=8773.924 temperature=504.368 | | Etotal =-12350.223 grad(E)=35.321 E(BOND)=3161.615 E(ANGL)=2623.900 | | E(DIHE)=1836.275 E(IMPR)=201.600 E(VDW )=557.178 E(ELEC)=-20823.759 | | E(HARM)=0.000 E(CDIH)=19.101 E(NCS )=0.000 E(NOE )=73.866 | | 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)=-3565.701 E(kin)=8697.143 temperature=499.954 | | Etotal =-12262.844 grad(E)=35.593 E(BOND)=3254.993 E(ANGL)=2637.456 | | E(DIHE)=1838.246 E(IMPR)=182.698 E(VDW )=536.470 E(ELEC)=-20803.324 | | E(HARM)=0.000 E(CDIH)=19.052 E(NCS )=0.000 E(NOE )=71.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.266 E(kin)=42.388 temperature=2.437 | | Etotal =44.965 grad(E)=0.155 E(BOND)=50.310 E(ANGL)=30.345 | | E(DIHE)=13.840 E(IMPR)=8.123 E(VDW )=36.699 E(ELEC)=47.235 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=7.559 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3896.100 E(kin)=8679.682 temperature=498.951 | | Etotal =-12575.782 grad(E)=35.583 E(BOND)=3278.894 E(ANGL)=2586.092 | | E(DIHE)=1843.429 E(IMPR)=185.645 E(VDW )=680.997 E(ELEC)=-21235.254 | | E(HARM)=0.000 E(CDIH)=18.465 E(NCS )=0.000 E(NOE )=65.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=584.481 E(kin)=74.619 temperature=4.289 | | Etotal =549.276 grad(E)=0.581 E(BOND)=90.720 E(ANGL)=87.849 | | E(DIHE)=18.921 E(IMPR)=12.511 E(VDW )=294.824 E(ELEC)=716.179 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=9.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3637.804 E(kin)=8764.020 temperature=503.799 | | Etotal =-12401.824 grad(E)=35.546 E(BOND)=3180.079 E(ANGL)=2595.857 | | E(DIHE)=1841.599 E(IMPR)=205.741 E(VDW )=633.849 E(ELEC)=-20940.377 | | E(HARM)=0.000 E(CDIH)=21.290 E(NCS )=0.000 E(NOE )=60.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3600.609 E(kin)=8706.605 temperature=500.498 | | Etotal =-12307.215 grad(E)=35.568 E(BOND)=3252.613 E(ANGL)=2603.304 | | E(DIHE)=1843.584 E(IMPR)=196.713 E(VDW )=644.484 E(ELEC)=-20935.900 | | E(HARM)=0.000 E(CDIH)=20.652 E(NCS )=0.000 E(NOE )=67.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.999 E(kin)=50.297 temperature=2.891 | | Etotal =56.627 grad(E)=0.198 E(BOND)=55.947 E(ANGL)=27.777 | | E(DIHE)=9.707 E(IMPR)=6.049 E(VDW )=51.665 E(ELEC)=54.888 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=9.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3882.029 E(kin)=8680.964 temperature=499.024 | | Etotal =-12562.993 grad(E)=35.582 E(BOND)=3277.642 E(ANGL)=2586.911 | | E(DIHE)=1843.436 E(IMPR)=186.172 E(VDW )=679.259 E(ELEC)=-21220.999 | | E(HARM)=0.000 E(CDIH)=18.569 E(NCS )=0.000 E(NOE )=66.016 | | 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 1050 steps ----------------------- | E(kin)+E(total)=573.891 E(kin)=73.866 temperature=4.246 | | Etotal =539.223 grad(E)=0.569 E(BOND)=89.547 E(ANGL)=86.024 | | E(DIHE)=18.586 E(IMPR)=12.505 E(VDW )=288.045 E(ELEC)=701.922 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=9.485 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3797.599 E(kin)=8711.778 temperature=500.796 | | Etotal =-12509.378 grad(E)=35.247 E(BOND)=3216.758 E(ANGL)=2493.963 | | E(DIHE)=1814.267 E(IMPR)=180.141 E(VDW )=601.652 E(ELEC)=-20896.482 | | E(HARM)=0.000 E(CDIH)=20.204 E(NCS )=0.000 E(NOE )=60.121 | | 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)=-3700.595 E(kin)=8715.050 temperature=500.984 | | Etotal =-12415.645 grad(E)=35.459 E(BOND)=3238.968 E(ANGL)=2568.063 | | E(DIHE)=1820.562 E(IMPR)=187.480 E(VDW )=619.636 E(ELEC)=-20936.772 | | E(HARM)=0.000 E(CDIH)=19.139 E(NCS )=0.000 E(NOE )=67.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.216 E(kin)=51.905 temperature=2.984 | | Etotal =82.208 grad(E)=0.116 E(BOND)=61.669 E(ANGL)=59.776 | | E(DIHE)=8.571 E(IMPR)=13.451 E(VDW )=28.843 E(ELEC)=55.756 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=8.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3873.782 E(kin)=8682.513 temperature=499.113 | | Etotal =-12556.296 grad(E)=35.576 E(BOND)=3275.884 E(ANGL)=2586.054 | | E(DIHE)=1842.397 E(IMPR)=186.232 E(VDW )=676.548 E(ELEC)=-21208.080 | | E(HARM)=0.000 E(CDIH)=18.595 E(NCS )=0.000 E(NOE )=66.074 | | 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 1100 steps ----------------------- | E(kin)+E(total)=562.130 E(kin)=73.355 temperature=4.217 | | Etotal =528.009 grad(E)=0.557 E(BOND)=88.836 E(ANGL)=85.097 | | E(DIHE)=18.863 E(IMPR)=12.552 E(VDW )=281.763 E(ELEC)=688.437 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=9.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3604.965 E(kin)=8692.401 temperature=499.682 | | Etotal =-12297.367 grad(E)=35.549 E(BOND)=3264.035 E(ANGL)=2564.985 | | E(DIHE)=1857.404 E(IMPR)=196.546 E(VDW )=654.747 E(ELEC)=-20929.799 | | E(HARM)=0.000 E(CDIH)=19.825 E(NCS )=0.000 E(NOE )=74.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3665.137 E(kin)=8674.976 temperature=498.680 | | Etotal =-12340.112 grad(E)=35.476 E(BOND)=3245.997 E(ANGL)=2557.122 | | E(DIHE)=1841.398 E(IMPR)=186.895 E(VDW )=631.791 E(ELEC)=-20884.340 | | E(HARM)=0.000 E(CDIH)=18.308 E(NCS )=0.000 E(NOE )=62.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.108 E(kin)=46.831 temperature=2.692 | | Etotal =72.531 grad(E)=0.180 E(BOND)=57.224 E(ANGL)=45.795 | | E(DIHE)=14.437 E(IMPR)=6.145 E(VDW )=41.288 E(ELEC)=62.560 | | E(HARM)=0.000 E(CDIH)=3.986 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 1150 steps ----------------------------- | E(kin)+E(total)=-3864.711 E(kin)=8682.185 temperature=499.095 | | Etotal =-12546.896 grad(E)=35.572 E(BOND)=3274.585 E(ANGL)=2584.797 | | E(DIHE)=1842.353 E(IMPR)=186.261 E(VDW )=674.602 E(ELEC)=-21194.004 | | E(HARM)=0.000 E(CDIH)=18.583 E(NCS )=0.000 E(NOE )=65.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=551.623 E(kin)=72.421 temperature=4.163 | | Etotal =518.503 grad(E)=0.546 E(BOND)=87.911 E(ANGL)=83.980 | | E(DIHE)=18.693 E(IMPR)=12.344 E(VDW )=275.855 E(ELEC)=676.660 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=9.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3659.849 E(kin)=8717.431 temperature=501.121 | | Etotal =-12377.279 grad(E)=35.613 E(BOND)=3242.590 E(ANGL)=2567.350 | | E(DIHE)=1839.023 E(IMPR)=193.556 E(VDW )=621.427 E(ELEC)=-20931.939 | | E(HARM)=0.000 E(CDIH)=22.137 E(NCS )=0.000 E(NOE )=68.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3651.189 E(kin)=8705.187 temperature=500.417 | | Etotal =-12356.376 grad(E)=35.487 E(BOND)=3240.658 E(ANGL)=2547.731 | | E(DIHE)=1846.925 E(IMPR)=186.824 E(VDW )=632.016 E(ELEC)=-20902.833 | | E(HARM)=0.000 E(CDIH)=20.110 E(NCS )=0.000 E(NOE )=72.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.940 E(kin)=49.853 temperature=2.866 | | Etotal =56.040 grad(E)=0.245 E(BOND)=57.372 E(ANGL)=35.526 | | E(DIHE)=11.422 E(IMPR)=5.640 E(VDW )=18.372 E(ELEC)=38.507 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=7.661 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3855.814 E(kin)=8683.144 temperature=499.150 | | Etotal =-12538.958 grad(E)=35.568 E(BOND)=3273.171 E(ANGL)=2583.252 | | E(DIHE)=1842.544 E(IMPR)=186.284 E(VDW )=672.828 E(ELEC)=-21181.872 | | E(HARM)=0.000 E(CDIH)=18.646 E(NCS )=0.000 E(NOE )=66.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=541.733 E(kin)=71.770 temperature=4.126 | | Etotal =509.140 grad(E)=0.537 E(BOND)=87.117 E(ANGL)=82.863 | | E(DIHE)=18.470 E(IMPR)=12.139 E(VDW )=270.207 E(ELEC)=665.010 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=9.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3702.846 E(kin)=8696.120 temperature=499.896 | | Etotal =-12398.966 grad(E)=35.542 E(BOND)=3227.410 E(ANGL)=2579.898 | | E(DIHE)=1844.262 E(IMPR)=182.501 E(VDW )=600.432 E(ELEC)=-20911.755 | | E(HARM)=0.000 E(CDIH)=17.954 E(NCS )=0.000 E(NOE )=60.332 | | 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)=-3717.224 E(kin)=8703.335 temperature=500.310 | | Etotal =-12420.559 grad(E)=35.415 E(BOND)=3225.807 E(ANGL)=2555.446 | | E(DIHE)=1840.877 E(IMPR)=197.836 E(VDW )=614.404 E(ELEC)=-20933.818 | | E(HARM)=0.000 E(CDIH)=17.714 E(NCS )=0.000 E(NOE )=61.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.823 E(kin)=43.960 temperature=2.527 | | Etotal =47.380 grad(E)=0.259 E(BOND)=52.569 E(ANGL)=40.768 | | E(DIHE)=12.568 E(IMPR)=7.235 E(VDW )=21.533 E(ELEC)=37.689 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=9.178 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3850.270 E(kin)=8683.952 temperature=499.196 | | Etotal =-12534.222 grad(E)=35.562 E(BOND)=3271.277 E(ANGL)=2582.140 | | E(DIHE)=1842.477 E(IMPR)=186.746 E(VDW )=670.491 E(ELEC)=-21171.950 | | E(HARM)=0.000 E(CDIH)=18.609 E(NCS )=0.000 E(NOE )=65.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=531.509 E(kin)=70.978 temperature=4.080 | | Etotal =499.482 grad(E)=0.530 E(BOND)=86.501 E(ANGL)=81.779 | | E(DIHE)=18.273 E(IMPR)=12.194 E(VDW )=265.030 E(ELEC)=653.428 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=9.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3657.325 E(kin)=8554.415 temperature=491.750 | | Etotal =-12211.740 grad(E)=35.774 E(BOND)=3247.184 E(ANGL)=2634.376 | | E(DIHE)=1861.196 E(IMPR)=177.494 E(VDW )=596.755 E(ELEC)=-20823.503 | | E(HARM)=0.000 E(CDIH)=17.575 E(NCS )=0.000 E(NOE )=77.183 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3720.265 E(kin)=8689.747 temperature=499.529 | | Etotal =-12410.011 grad(E)=35.373 E(BOND)=3226.277 E(ANGL)=2551.868 | | E(DIHE)=1848.113 E(IMPR)=182.495 E(VDW )=576.883 E(ELEC)=-20882.019 | | E(HARM)=0.000 E(CDIH)=20.395 E(NCS )=0.000 E(NOE )=65.977 | | 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)=30.120 E(kin)=56.227 temperature=3.232 | | Etotal =68.365 grad(E)=0.327 E(BOND)=50.920 E(ANGL)=48.989 | | E(DIHE)=6.219 E(IMPR)=7.985 E(VDW )=23.199 E(ELEC)=45.073 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=9.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3845.270 E(kin)=8684.174 temperature=499.209 | | Etotal =-12529.445 grad(E)=35.555 E(BOND)=3269.546 E(ANGL)=2580.976 | | E(DIHE)=1842.694 E(IMPR)=186.583 E(VDW )=666.891 E(ELEC)=-21160.799 | | E(HARM)=0.000 E(CDIH)=18.678 E(NCS )=0.000 E(NOE )=65.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=521.820 E(kin)=70.476 temperature=4.051 | | Etotal =490.548 grad(E)=0.525 E(BOND)=85.845 E(ANGL)=80.974 | | E(DIHE)=17.993 E(IMPR)=12.087 E(VDW )=260.546 E(ELEC)=643.221 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=9.437 | | 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 750677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3666.330 E(kin)=8730.734 temperature=501.885 | | Etotal =-12397.064 grad(E)=35.006 E(BOND)=3171.322 E(ANGL)=2598.114 | | E(DIHE)=1841.614 E(IMPR)=175.424 E(VDW )=512.828 E(ELEC)=-20778.188 | | E(HARM)=0.000 E(CDIH)=10.338 E(NCS )=0.000 E(NOE )=71.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3595.760 E(kin)=8701.950 temperature=500.231 | | Etotal =-12297.710 grad(E)=35.402 E(BOND)=3233.293 E(ANGL)=2573.121 | | E(DIHE)=1848.710 E(IMPR)=177.498 E(VDW )=581.888 E(ELEC)=-20790.406 | | E(HARM)=0.000 E(CDIH)=16.625 E(NCS )=0.000 E(NOE )=61.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.681 E(kin)=60.052 temperature=3.452 | | Etotal =78.298 grad(E)=0.383 E(BOND)=50.432 E(ANGL)=49.261 | | E(DIHE)=8.183 E(IMPR)=5.533 E(VDW )=48.453 E(ELEC)=44.408 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=5.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3836.029 E(kin)=8684.833 temperature=499.247 | | Etotal =-12520.862 grad(E)=35.549 E(BOND)=3268.203 E(ANGL)=2580.685 | | E(DIHE)=1842.917 E(IMPR)=186.246 E(VDW )=663.742 E(ELEC)=-21147.080 | | E(HARM)=0.000 E(CDIH)=18.602 E(NCS )=0.000 E(NOE )=65.824 | | 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 1350 steps ----------------------- | E(kin)+E(total)=514.315 E(kin)=70.198 temperature=4.035 | | Etotal =483.598 grad(E)=0.521 E(BOND)=85.073 E(ANGL)=80.038 | | E(DIHE)=17.763 E(IMPR)=12.031 E(VDW )=256.349 E(ELEC)=635.119 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=9.361 | | 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 750496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3586.463 E(kin)=8673.829 temperature=498.614 | | Etotal =-12260.293 grad(E)=35.517 E(BOND)=3341.525 E(ANGL)=2541.598 | | E(DIHE)=1856.532 E(IMPR)=177.324 E(VDW )=504.481 E(ELEC)=-20763.375 | | E(HARM)=0.000 E(CDIH)=26.440 E(NCS )=0.000 E(NOE )=55.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3656.730 E(kin)=8687.894 temperature=499.423 | | Etotal =-12344.625 grad(E)=35.370 E(BOND)=3227.385 E(ANGL)=2531.257 | | E(DIHE)=1856.043 E(IMPR)=176.250 E(VDW )=529.006 E(ELEC)=-20752.730 | | E(HARM)=0.000 E(CDIH)=20.699 E(NCS )=0.000 E(NOE )=67.465 | | 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)=37.720 E(kin)=38.425 temperature=2.209 | | Etotal =56.941 grad(E)=0.153 E(BOND)=49.035 E(ANGL)=49.757 | | E(DIHE)=10.520 E(IMPR)=3.759 E(VDW )=29.989 E(ELEC)=24.693 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=12.526 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3829.626 E(kin)=8684.942 temperature=499.253 | | Etotal =-12514.568 grad(E)=35.543 E(BOND)=3266.745 E(ANGL)=2578.919 | | E(DIHE)=1843.385 E(IMPR)=185.889 E(VDW )=658.930 E(ELEC)=-21132.997 | | E(HARM)=0.000 E(CDIH)=18.677 E(NCS )=0.000 E(NOE )=65.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=506.192 E(kin)=69.317 temperature=3.985 | | Etotal =476.130 grad(E)=0.514 E(BOND)=84.393 E(ANGL)=79.686 | | E(DIHE)=17.724 E(IMPR)=11.980 E(VDW )=253.032 E(ELEC)=627.970 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=9.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3589.090 E(kin)=8641.084 temperature=496.732 | | Etotal =-12230.174 grad(E)=35.526 E(BOND)=3305.743 E(ANGL)=2635.453 | | E(DIHE)=1833.818 E(IMPR)=182.065 E(VDW )=594.839 E(ELEC)=-20853.621 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=54.177 | | 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)=-3577.731 E(kin)=8696.892 temperature=499.940 | | Etotal =-12274.622 grad(E)=35.407 E(BOND)=3222.902 E(ANGL)=2576.037 | | E(DIHE)=1839.638 E(IMPR)=192.732 E(VDW )=581.556 E(ELEC)=-20770.746 | | E(HARM)=0.000 E(CDIH)=21.751 E(NCS )=0.000 E(NOE )=61.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.819 E(kin)=46.214 temperature=2.657 | | Etotal =44.745 grad(E)=0.147 E(BOND)=60.233 E(ANGL)=30.194 | | E(DIHE)=14.726 E(IMPR)=6.784 E(VDW )=68.137 E(ELEC)=78.415 | | E(HARM)=0.000 E(CDIH)=4.540 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 1450 steps ----------------------------- | E(kin)+E(total)=-3820.940 E(kin)=8685.354 temperature=499.277 | | Etotal =-12506.294 grad(E)=35.538 E(BOND)=3265.234 E(ANGL)=2578.820 | | E(DIHE)=1843.256 E(IMPR)=186.125 E(VDW )=656.262 E(ELEC)=-21120.505 | | E(HARM)=0.000 E(CDIH)=18.783 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 1450 steps ----------------------- | E(kin)+E(total)=499.514 E(kin)=68.685 temperature=3.948 | | Etotal =469.967 grad(E)=0.506 E(BOND)=84.058 E(ANGL)=78.502 | | E(DIHE)=17.642 E(IMPR)=11.905 E(VDW )=249.353 E(ELEC)=620.749 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=9.464 | | 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 748712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3622.982 E(kin)=8666.004 temperature=498.164 | | Etotal =-12288.986 grad(E)=35.500 E(BOND)=3300.547 E(ANGL)=2561.193 | | E(DIHE)=1818.628 E(IMPR)=170.889 E(VDW )=580.836 E(ELEC)=-20823.051 | | E(HARM)=0.000 E(CDIH)=32.217 E(NCS )=0.000 E(NOE )=69.755 | | 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)=-3621.020 E(kin)=8703.393 temperature=500.314 | | Etotal =-12324.413 grad(E)=35.352 E(BOND)=3207.055 E(ANGL)=2564.165 | | E(DIHE)=1825.598 E(IMPR)=179.317 E(VDW )=588.016 E(ELEC)=-20771.606 | | E(HARM)=0.000 E(CDIH)=18.631 E(NCS )=0.000 E(NOE )=64.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.029 E(kin)=60.241 temperature=3.463 | | Etotal =61.399 grad(E)=0.204 E(BOND)=68.341 E(ANGL)=34.700 | | E(DIHE)=10.718 E(IMPR)=4.684 E(VDW )=36.896 E(ELEC)=35.560 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=10.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3814.276 E(kin)=8685.955 temperature=499.311 | | Etotal =-12500.231 grad(E)=35.532 E(BOND)=3263.294 E(ANGL)=2578.331 | | E(DIHE)=1842.667 E(IMPR)=185.898 E(VDW )=653.988 E(ELEC)=-21108.875 | | E(HARM)=0.000 E(CDIH)=18.778 E(NCS )=0.000 E(NOE )=65.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=492.462 E(kin)=68.496 temperature=3.938 | | Etotal =463.355 grad(E)=0.500 E(BOND)=84.232 E(ANGL)=77.487 | | E(DIHE)=17.741 E(IMPR)=11.799 E(VDW )=245.560 E(ELEC)=613.555 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=9.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3643.602 E(kin)=8735.286 temperature=502.147 | | Etotal =-12378.888 grad(E)=35.260 E(BOND)=3157.979 E(ANGL)=2556.381 | | E(DIHE)=1833.611 E(IMPR)=189.531 E(VDW )=509.935 E(ELEC)=-20713.352 | | E(HARM)=0.000 E(CDIH)=18.687 E(NCS )=0.000 E(NOE )=68.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3624.232 E(kin)=8702.395 temperature=500.256 | | Etotal =-12326.627 grad(E)=35.363 E(BOND)=3205.399 E(ANGL)=2546.973 | | E(DIHE)=1822.827 E(IMPR)=183.969 E(VDW )=510.739 E(ELEC)=-20684.594 | | E(HARM)=0.000 E(CDIH)=19.393 E(NCS )=0.000 E(NOE )=68.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.552 E(kin)=56.918 temperature=3.272 | | Etotal =59.186 grad(E)=0.180 E(BOND)=64.922 E(ANGL)=29.686 | | E(DIHE)=5.716 E(IMPR)=7.756 E(VDW )=24.937 E(ELEC)=51.513 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=16.464 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3808.145 E(kin)=8686.486 temperature=499.342 | | Etotal =-12494.631 grad(E)=35.527 E(BOND)=3261.427 E(ANGL)=2577.320 | | E(DIHE)=1842.027 E(IMPR)=185.836 E(VDW )=649.367 E(ELEC)=-21095.189 | | E(HARM)=0.000 E(CDIH)=18.797 E(NCS )=0.000 E(NOE )=65.784 | | 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 1550 steps ----------------------- | E(kin)+E(total)=485.640 E(kin)=68.216 temperature=3.921 | | Etotal =456.975 grad(E)=0.494 E(BOND)=84.301 E(ANGL)=76.614 | | E(DIHE)=17.831 E(IMPR)=11.696 E(VDW )=242.930 E(ELEC)=608.286 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=9.818 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3526.474 E(kin)=8679.730 temperature=498.954 | | Etotal =-12206.205 grad(E)=35.291 E(BOND)=3211.897 E(ANGL)=2588.281 | | E(DIHE)=1821.276 E(IMPR)=198.005 E(VDW )=510.760 E(ELEC)=-20611.830 | | E(HARM)=0.000 E(CDIH)=22.176 E(NCS )=0.000 E(NOE )=53.231 | | 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)=-3605.173 E(kin)=8681.816 temperature=499.073 | | Etotal =-12286.989 grad(E)=35.304 E(BOND)=3191.712 E(ANGL)=2565.053 | | E(DIHE)=1826.870 E(IMPR)=189.766 E(VDW )=467.003 E(ELEC)=-20612.476 | | E(HARM)=0.000 E(CDIH)=20.485 E(NCS )=0.000 E(NOE )=64.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.008 E(kin)=62.830 temperature=3.612 | | Etotal =75.272 grad(E)=0.254 E(BOND)=73.718 E(ANGL)=35.434 | | E(DIHE)=12.202 E(IMPR)=6.937 E(VDW )=31.546 E(ELEC)=53.090 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=9.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3801.802 E(kin)=8686.340 temperature=499.333 | | Etotal =-12488.142 grad(E)=35.520 E(BOND)=3259.248 E(ANGL)=2576.937 | | E(DIHE)=1841.554 E(IMPR)=185.959 E(VDW )=643.668 E(ELEC)=-21080.104 | | E(HARM)=0.000 E(CDIH)=18.850 E(NCS )=0.000 E(NOE )=65.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=479.346 E(kin)=68.059 temperature=3.912 | | Etotal =451.423 grad(E)=0.490 E(BOND)=84.862 E(ANGL)=75.697 | | E(DIHE)=17.878 E(IMPR)=11.597 E(VDW )=241.265 E(ELEC)=604.641 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=9.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3517.120 E(kin)=8715.648 temperature=501.018 | | Etotal =-12232.768 grad(E)=35.401 E(BOND)=3132.429 E(ANGL)=2544.013 | | E(DIHE)=1820.923 E(IMPR)=186.190 E(VDW )=566.285 E(ELEC)=-20563.235 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=65.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3546.439 E(kin)=8698.553 temperature=500.036 | | Etotal =-12244.992 grad(E)=35.354 E(BOND)=3205.369 E(ANGL)=2554.406 | | E(DIHE)=1806.046 E(IMPR)=195.354 E(VDW )=536.883 E(ELEC)=-20622.328 | | E(HARM)=0.000 E(CDIH)=17.114 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 50 steps ----------------------- | E(kin)+E(total)=27.592 E(kin)=58.651 temperature=3.372 | | Etotal =61.040 grad(E)=0.253 E(BOND)=67.844 E(ANGL)=51.431 | | E(DIHE)=6.618 E(IMPR)=5.158 E(VDW )=18.688 E(ELEC)=45.613 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=7.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3794.064 E(kin)=8686.710 temperature=499.355 | | Etotal =-12480.774 grad(E)=35.515 E(BOND)=3257.615 E(ANGL)=2576.254 | | E(DIHE)=1840.478 E(IMPR)=186.244 E(VDW )=640.432 E(ELEC)=-21066.232 | | E(HARM)=0.000 E(CDIH)=18.798 E(NCS )=0.000 E(NOE )=65.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=474.077 E(kin)=67.825 temperature=3.899 | | Etotal =446.607 grad(E)=0.485 E(BOND)=84.901 E(ANGL)=75.176 | | E(DIHE)=18.663 E(IMPR)=11.568 E(VDW )=238.308 E(ELEC)=600.611 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=9.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3622.214 E(kin)=8598.794 temperature=494.301 | | Etotal =-12221.008 grad(E)=35.736 E(BOND)=3182.193 E(ANGL)=2569.875 | | E(DIHE)=1853.069 E(IMPR)=202.286 E(VDW )=404.902 E(ELEC)=-20502.547 | | E(HARM)=0.000 E(CDIH)=18.910 E(NCS )=0.000 E(NOE )=50.305 | | 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)=-3544.587 E(kin)=8709.016 temperature=500.637 | | Etotal =-12253.603 grad(E)=35.372 E(BOND)=3208.302 E(ANGL)=2549.605 | | E(DIHE)=1830.627 E(IMPR)=189.920 E(VDW )=521.215 E(ELEC)=-20645.241 | | E(HARM)=0.000 E(CDIH)=19.070 E(NCS )=0.000 E(NOE )=72.898 | | 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)=50.651 E(kin)=52.477 temperature=3.017 | | Etotal =73.400 grad(E)=0.228 E(BOND)=48.670 E(ANGL)=39.634 | | E(DIHE)=6.176 E(IMPR)=6.311 E(VDW )=55.608 E(ELEC)=58.677 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=10.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3786.726 E(kin)=8687.366 temperature=499.392 | | Etotal =-12474.092 grad(E)=35.510 E(BOND)=3256.165 E(ANGL)=2575.470 | | E(DIHE)=1840.188 E(IMPR)=186.352 E(VDW )=636.925 E(ELEC)=-21053.850 | | E(HARM)=0.000 E(CDIH)=18.806 E(NCS )=0.000 E(NOE )=65.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=469.032 E(kin)=67.529 temperature=3.882 | | Etotal =441.840 grad(E)=0.480 E(BOND)=84.470 E(ANGL)=74.510 | | E(DIHE)=18.492 E(IMPR)=11.465 E(VDW )=235.832 E(ELEC)=596.057 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=9.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3536.320 E(kin)=8727.666 temperature=501.709 | | Etotal =-12263.986 grad(E)=35.255 E(BOND)=3196.292 E(ANGL)=2552.150 | | E(DIHE)=1817.165 E(IMPR)=191.703 E(VDW )=514.832 E(ELEC)=-20631.391 | | E(HARM)=0.000 E(CDIH)=19.472 E(NCS )=0.000 E(NOE )=75.792 | | 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)=-3509.720 E(kin)=8690.159 temperature=499.553 | | Etotal =-12199.880 grad(E)=35.345 E(BOND)=3198.926 E(ANGL)=2567.660 | | E(DIHE)=1841.495 E(IMPR)=190.779 E(VDW )=462.143 E(ELEC)=-20542.573 | | E(HARM)=0.000 E(CDIH)=23.423 E(NCS )=0.000 E(NOE )=58.267 | | 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)=44.521 E(kin)=56.009 temperature=3.220 | | Etotal =60.093 grad(E)=0.292 E(BOND)=48.074 E(ANGL)=38.000 | | E(DIHE)=15.419 E(IMPR)=6.527 E(VDW )=42.922 E(ELEC)=69.217 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=11.827 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3778.812 E(kin)=8687.446 temperature=499.397 | | Etotal =-12466.258 grad(E)=35.506 E(BOND)=3254.530 E(ANGL)=2575.247 | | E(DIHE)=1840.225 E(IMPR)=186.478 E(VDW )=631.932 E(ELEC)=-21039.242 | | E(HARM)=0.000 E(CDIH)=18.938 E(NCS )=0.000 E(NOE )=65.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=464.642 E(kin)=67.229 temperature=3.865 | | Etotal =437.990 grad(E)=0.477 E(BOND)=84.192 E(ANGL)=73.729 | | E(DIHE)=18.412 E(IMPR)=11.377 E(VDW )=234.368 E(ELEC)=593.738 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=10.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3677.218 E(kin)=8693.476 temperature=499.744 | | Etotal =-12370.694 grad(E)=35.233 E(BOND)=3129.242 E(ANGL)=2510.536 | | E(DIHE)=1829.443 E(IMPR)=191.682 E(VDW )=598.096 E(ELEC)=-20747.413 | | E(HARM)=0.000 E(CDIH)=32.882 E(NCS )=0.000 E(NOE )=84.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3624.225 E(kin)=8714.375 temperature=500.945 | | Etotal =-12338.600 grad(E)=35.292 E(BOND)=3198.242 E(ANGL)=2536.185 | | E(DIHE)=1828.414 E(IMPR)=181.745 E(VDW )=555.799 E(ELEC)=-20724.246 | | E(HARM)=0.000 E(CDIH)=18.366 E(NCS )=0.000 E(NOE )=66.895 | | 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)=51.205 E(kin)=48.456 temperature=2.786 | | Etotal =64.103 grad(E)=0.233 E(BOND)=50.488 E(ANGL)=46.053 | | E(DIHE)=8.814 E(IMPR)=6.825 E(VDW )=31.404 E(ELEC)=42.907 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=11.926 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3774.518 E(kin)=8688.194 temperature=499.440 | | Etotal =-12462.712 grad(E)=35.500 E(BOND)=3252.966 E(ANGL)=2574.162 | | E(DIHE)=1839.897 E(IMPR)=186.347 E(VDW )=629.817 E(ELEC)=-21030.492 | | E(HARM)=0.000 E(CDIH)=18.922 E(NCS )=0.000 E(NOE )=65.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=458.926 E(kin)=66.925 temperature=3.847 | | Etotal =432.505 grad(E)=0.473 E(BOND)=83.951 E(ANGL)=73.384 | | E(DIHE)=18.317 E(IMPR)=11.302 E(VDW )=231.488 E(ELEC)=587.762 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=10.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3599.269 E(kin)=8649.224 temperature=497.200 | | Etotal =-12248.492 grad(E)=35.120 E(BOND)=3181.721 E(ANGL)=2549.669 | | E(DIHE)=1834.031 E(IMPR)=185.814 E(VDW )=490.286 E(ELEC)=-20561.946 | | E(HARM)=0.000 E(CDIH)=9.919 E(NCS )=0.000 E(NOE )=62.014 | | 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)=-3643.513 E(kin)=8686.471 temperature=499.341 | | Etotal =-12329.983 grad(E)=35.252 E(BOND)=3175.854 E(ANGL)=2534.086 | | E(DIHE)=1825.222 E(IMPR)=191.952 E(VDW )=503.041 E(ELEC)=-20641.015 | | E(HARM)=0.000 E(CDIH)=18.092 E(NCS )=0.000 E(NOE )=62.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.964 E(kin)=39.459 temperature=2.268 | | Etotal =47.853 grad(E)=0.112 E(BOND)=55.964 E(ANGL)=48.640 | | E(DIHE)=7.605 E(IMPR)=5.053 E(VDW )=58.522 E(ELEC)=65.289 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=8.036 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3770.977 E(kin)=8688.147 temperature=499.437 | | Etotal =-12459.124 grad(E)=35.493 E(BOND)=3250.882 E(ANGL)=2573.079 | | E(DIHE)=1839.501 E(IMPR)=186.498 E(VDW )=626.390 E(ELEC)=-21019.966 | | E(HARM)=0.000 E(CDIH)=18.899 E(NCS )=0.000 E(NOE )=65.592 | | 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 1850 steps ----------------------- | E(kin)+E(total)=453.204 E(kin)=66.333 temperature=3.813 | | Etotal =427.235 grad(E)=0.468 E(BOND)=84.251 E(ANGL)=73.115 | | E(DIHE)=18.267 E(IMPR)=11.216 E(VDW )=229.463 E(ELEC)=583.293 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=10.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3537.471 E(kin)=8652.074 temperature=497.364 | | Etotal =-12189.544 grad(E)=35.725 E(BOND)=3192.477 E(ANGL)=2510.722 | | E(DIHE)=1846.629 E(IMPR)=182.880 E(VDW )=477.948 E(ELEC)=-20487.098 | | E(HARM)=0.000 E(CDIH)=25.921 E(NCS )=0.000 E(NOE )=60.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3553.874 E(kin)=8692.803 temperature=499.705 | | Etotal =-12246.677 grad(E)=35.362 E(BOND)=3189.162 E(ANGL)=2512.746 | | E(DIHE)=1837.341 E(IMPR)=186.053 E(VDW )=475.402 E(ELEC)=-20529.276 | | E(HARM)=0.000 E(CDIH)=18.974 E(NCS )=0.000 E(NOE )=62.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.317 E(kin)=54.403 temperature=3.127 | | Etotal =56.716 grad(E)=0.366 E(BOND)=62.346 E(ANGL)=41.093 | | E(DIHE)=7.656 E(IMPR)=7.681 E(VDW )=33.955 E(ELEC)=46.280 | | E(HARM)=0.000 E(CDIH)=4.498 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 1900 steps ----------------------------- | E(kin)+E(total)=-3765.264 E(kin)=8688.270 temperature=499.444 | | Etotal =-12453.534 grad(E)=35.490 E(BOND)=3249.258 E(ANGL)=2571.491 | | E(DIHE)=1839.444 E(IMPR)=186.487 E(VDW )=622.417 E(ELEC)=-21007.053 | | E(HARM)=0.000 E(CDIH)=18.901 E(NCS )=0.000 E(NOE )=65.522 | | 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 1900 steps ----------------------- | E(kin)+E(total)=448.556 E(kin)=66.051 temperature=3.797 | | Etotal =423.046 grad(E)=0.467 E(BOND)=84.329 E(ANGL)=73.094 | | E(DIHE)=18.071 E(IMPR)=11.138 E(VDW )=227.777 E(ELEC)=580.950 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=9.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3530.284 E(kin)=8707.651 temperature=500.559 | | Etotal =-12237.934 grad(E)=35.427 E(BOND)=3183.091 E(ANGL)=2553.475 | | E(DIHE)=1820.556 E(IMPR)=192.612 E(VDW )=483.661 E(ELEC)=-20566.830 | | E(HARM)=0.000 E(CDIH)=15.286 E(NCS )=0.000 E(NOE )=80.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3531.631 E(kin)=8697.677 temperature=499.985 | | Etotal =-12229.308 grad(E)=35.344 E(BOND)=3198.299 E(ANGL)=2528.167 | | E(DIHE)=1828.152 E(IMPR)=189.703 E(VDW )=519.933 E(ELEC)=-20583.039 | | E(HARM)=0.000 E(CDIH)=18.344 E(NCS )=0.000 E(NOE )=71.132 | | 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)=30.258 E(kin)=59.224 temperature=3.404 | | Etotal =62.127 grad(E)=0.233 E(BOND)=58.577 E(ANGL)=34.766 | | E(DIHE)=10.929 E(IMPR)=5.579 E(VDW )=25.758 E(ELEC)=57.710 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=7.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3759.273 E(kin)=8688.511 temperature=499.458 | | Etotal =-12447.784 grad(E)=35.486 E(BOND)=3247.951 E(ANGL)=2570.380 | | E(DIHE)=1839.154 E(IMPR)=186.569 E(VDW )=619.789 E(ELEC)=-20996.181 | | E(HARM)=0.000 E(CDIH)=18.887 E(NCS )=0.000 E(NOE )=65.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=444.332 E(kin)=65.901 temperature=3.788 | | Etotal =419.206 grad(E)=0.463 E(BOND)=84.154 E(ANGL)=72.689 | | E(DIHE)=18.012 E(IMPR)=11.042 E(VDW )=225.458 E(ELEC)=577.431 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=9.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3568.681 E(kin)=8698.331 temperature=500.023 | | Etotal =-12267.011 grad(E)=35.377 E(BOND)=3124.114 E(ANGL)=2568.705 | | E(DIHE)=1845.776 E(IMPR)=198.784 E(VDW )=439.845 E(ELEC)=-20524.353 | | E(HARM)=0.000 E(CDIH)=22.816 E(NCS )=0.000 E(NOE )=57.302 | | 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)=-3532.655 E(kin)=8702.328 temperature=500.253 | | Etotal =-12234.983 grad(E)=35.331 E(BOND)=3191.861 E(ANGL)=2533.426 | | E(DIHE)=1833.159 E(IMPR)=192.845 E(VDW )=503.464 E(ELEC)=-20574.105 | | E(HARM)=0.000 E(CDIH)=18.624 E(NCS )=0.000 E(NOE )=65.744 | | 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)=20.630 E(kin)=39.760 temperature=2.286 | | Etotal =44.487 grad(E)=0.168 E(BOND)=58.379 E(ANGL)=34.197 | | E(DIHE)=14.979 E(IMPR)=6.416 E(VDW )=32.140 E(ELEC)=47.408 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=7.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3753.608 E(kin)=8688.856 temperature=499.478 | | Etotal =-12442.464 grad(E)=35.482 E(BOND)=3246.549 E(ANGL)=2569.456 | | E(DIHE)=1839.004 E(IMPR)=186.726 E(VDW )=616.881 E(ELEC)=-20985.629 | | E(HARM)=0.000 E(CDIH)=18.880 E(NCS )=0.000 E(NOE )=65.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=440.179 E(kin)=65.411 temperature=3.760 | | Etotal =415.324 grad(E)=0.458 E(BOND)=84.064 E(ANGL)=72.209 | | E(DIHE)=17.967 E(IMPR)=10.994 E(VDW )=223.420 E(ELEC)=574.012 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=9.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5836 SELRPN: 0 atoms have been selected out of 5836 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00955 -0.03363 0.00047 ang. mom. [amu A/ps] :-178273.01061 96292.32642 -21456.95171 kin. ener. [Kcal/mol] : 0.42627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/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 14924 exclusions, 5050 interactions(1-4) and 9874 GB exclusions NBONDS: found 751348 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)=-704.095 E(kin)=8778.828 temperature=504.650 | | Etotal =-9482.923 grad(E)=44.900 E(BOND)=4540.936 E(ANGL)=2625.941 | | E(DIHE)=3076.293 E(IMPR)=278.298 E(VDW )=439.845 E(ELEC)=-20524.353 | | E(HARM)=0.000 E(CDIH)=22.816 E(NCS )=0.000 E(NOE )=57.302 | | 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 751163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2136.385 E(kin)=8701.112 temperature=500.183 | | Etotal =-10837.497 grad(E)=39.550 E(BOND)=3361.158 E(ANGL)=2513.409 | | E(DIHE)=2893.711 E(IMPR)=237.892 E(VDW )=465.946 E(ELEC)=-20398.315 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=70.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1819.377 E(kin)=8862.394 temperature=509.454 | | Etotal =-10681.770 grad(E)=39.835 E(BOND)=3452.007 E(ANGL)=2517.224 | | E(DIHE)=2957.788 E(IMPR)=240.637 E(VDW )=542.470 E(ELEC)=-20486.714 | | E(HARM)=0.000 E(CDIH)=22.975 E(NCS )=0.000 E(NOE )=71.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=318.210 E(kin)=255.725 temperature=14.700 | | Etotal =186.754 grad(E)=0.961 E(BOND)=140.974 E(ANGL)=56.794 | | E(DIHE)=57.506 E(IMPR)=11.289 E(VDW )=57.651 E(ELEC)=40.717 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=7.180 | | 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 751684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2253.931 E(kin)=8719.182 temperature=501.221 | | Etotal =-10973.113 grad(E)=39.678 E(BOND)=3340.332 E(ANGL)=2489.769 | | E(DIHE)=2895.314 E(IMPR)=221.562 E(VDW )=443.253 E(ELEC)=-20469.951 | | E(HARM)=0.000 E(CDIH)=21.876 E(NCS )=0.000 E(NOE )=84.733 | | 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)=-2177.795 E(kin)=8714.789 temperature=500.969 | | Etotal =-10892.583 grad(E)=39.331 E(BOND)=3364.827 E(ANGL)=2500.040 | | E(DIHE)=2911.026 E(IMPR)=229.873 E(VDW )=481.865 E(ELEC)=-20479.679 | | E(HARM)=0.000 E(CDIH)=23.205 E(NCS )=0.000 E(NOE )=76.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.054 E(kin)=74.510 temperature=4.283 | | Etotal =79.554 grad(E)=0.257 E(BOND)=61.007 E(ANGL)=35.294 | | E(DIHE)=13.441 E(IMPR)=7.506 E(VDW )=22.544 E(ELEC)=31.831 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=6.132 | | 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)=-1998.586 E(kin)=8788.591 temperature=505.211 | | Etotal =-10787.177 grad(E)=39.583 E(BOND)=3408.417 E(ANGL)=2508.632 | | E(DIHE)=2934.407 E(IMPR)=235.255 E(VDW )=512.168 E(ELEC)=-20483.196 | | E(HARM)=0.000 E(CDIH)=23.090 E(NCS )=0.000 E(NOE )=74.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=288.289 E(kin)=202.288 temperature=11.629 | | Etotal =178.083 grad(E)=0.747 E(BOND)=117.038 E(ANGL)=48.056 | | E(DIHE)=47.859 E(IMPR)=10.994 E(VDW )=53.237 E(ELEC)=36.714 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=7.032 | | 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 751854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2425.220 E(kin)=8845.837 temperature=508.502 | | Etotal =-11271.057 grad(E)=38.672 E(BOND)=3104.520 E(ANGL)=2456.265 | | E(DIHE)=2893.578 E(IMPR)=237.558 E(VDW )=561.585 E(ELEC)=-20632.306 | | E(HARM)=0.000 E(CDIH)=30.450 E(NCS )=0.000 E(NOE )=77.293 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2361.013 E(kin)=8720.563 temperature=501.301 | | Etotal =-11081.576 grad(E)=38.985 E(BOND)=3306.495 E(ANGL)=2460.530 | | E(DIHE)=2886.387 E(IMPR)=228.776 E(VDW )=556.785 E(ELEC)=-20623.185 | | E(HARM)=0.000 E(CDIH)=23.305 E(NCS )=0.000 E(NOE )=79.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.528 E(kin)=71.455 temperature=4.108 | | Etotal =74.809 grad(E)=0.251 E(BOND)=65.715 E(ANGL)=33.034 | | E(DIHE)=11.525 E(IMPR)=6.008 E(VDW )=51.454 E(ELEC)=62.655 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=12.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2119.395 E(kin)=8765.915 temperature=503.908 | | Etotal =-10885.310 grad(E)=39.384 E(BOND)=3374.443 E(ANGL)=2492.598 | | E(DIHE)=2918.400 E(IMPR)=233.095 E(VDW )=527.040 E(ELEC)=-20529.859 | | E(HARM)=0.000 E(CDIH)=23.161 E(NCS )=0.000 E(NOE )=75.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=291.499 E(kin)=173.236 temperature=9.958 | | Etotal =205.592 grad(E)=0.687 E(BOND)=113.490 E(ANGL)=49.169 | | E(DIHE)=45.647 E(IMPR)=10.096 E(VDW )=56.695 E(ELEC)=81.006 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=9.468 | | 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 751677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2289.929 E(kin)=8634.774 temperature=496.369 | | Etotal =-10924.702 grad(E)=39.006 E(BOND)=3243.186 E(ANGL)=2596.909 | | E(DIHE)=2889.966 E(IMPR)=257.064 E(VDW )=555.344 E(ELEC)=-20568.923 | | E(HARM)=0.000 E(CDIH)=32.186 E(NCS )=0.000 E(NOE )=69.566 | | 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)=-2369.505 E(kin)=8677.812 temperature=498.843 | | Etotal =-11047.317 grad(E)=38.808 E(BOND)=3281.953 E(ANGL)=2492.079 | | E(DIHE)=2892.863 E(IMPR)=230.854 E(VDW )=536.728 E(ELEC)=-20573.714 | | E(HARM)=0.000 E(CDIH)=21.243 E(NCS )=0.000 E(NOE )=70.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.139 E(kin)=77.059 temperature=4.430 | | Etotal =95.249 grad(E)=0.411 E(BOND)=77.323 E(ANGL)=49.825 | | E(DIHE)=11.970 E(IMPR)=9.556 E(VDW )=28.071 E(ELEC)=37.887 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=10.542 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2181.922 E(kin)=8743.889 temperature=502.642 | | Etotal =-10925.812 grad(E)=39.240 E(BOND)=3351.320 E(ANGL)=2492.468 | | E(DIHE)=2912.016 E(IMPR)=232.535 E(VDW )=529.462 E(ELEC)=-20540.823 | | E(HARM)=0.000 E(CDIH)=22.682 E(NCS )=0.000 E(NOE )=74.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=276.336 E(kin)=159.524 temperature=9.170 | | Etotal =197.206 grad(E)=0.677 E(BOND)=112.954 E(ANGL)=49.334 | | E(DIHE)=41.483 E(IMPR)=10.011 E(VDW )=51.238 E(ELEC)=75.106 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=9.998 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.07105 -0.00648 0.02972 ang. mom. [amu A/ps] : 24801.30212 50942.79281 44069.44133 kin. ener. [Kcal/mol] : 2.08290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2690.481 E(kin)=8134.205 temperature=467.594 | | Etotal =-10824.686 grad(E)=38.351 E(BOND)=3171.346 E(ANGL)=2665.940 | | E(DIHE)=2889.966 E(IMPR)=359.890 E(VDW )=555.344 E(ELEC)=-20568.923 | | E(HARM)=0.000 E(CDIH)=32.186 E(NCS )=0.000 E(NOE )=69.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3249.823 E(kin)=8307.392 temperature=477.550 | | Etotal =-11557.216 grad(E)=36.072 E(BOND)=2859.202 E(ANGL)=2386.959 | | E(DIHE)=2875.604 E(IMPR)=257.681 E(VDW )=506.299 E(ELEC)=-20542.636 | | E(HARM)=0.000 E(CDIH)=22.942 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)=-3084.078 E(kin)=8330.883 temperature=478.900 | | Etotal =-11414.961 grad(E)=36.334 E(BOND)=2942.263 E(ANGL)=2406.985 | | E(DIHE)=2875.583 E(IMPR)=287.484 E(VDW )=550.959 E(ELEC)=-20566.543 | | E(HARM)=0.000 E(CDIH)=19.241 E(NCS )=0.000 E(NOE )=69.067 | | 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)=140.825 E(kin)=89.414 temperature=5.140 | | Etotal =104.308 grad(E)=0.416 E(BOND)=65.653 E(ANGL)=61.056 | | E(DIHE)=6.043 E(IMPR)=19.482 E(VDW )=31.170 E(ELEC)=20.256 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=5.458 | | 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 750259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3141.689 E(kin)=8255.403 temperature=474.561 | | Etotal =-11397.092 grad(E)=36.358 E(BOND)=2888.391 E(ANGL)=2371.876 | | E(DIHE)=2874.561 E(IMPR)=253.882 E(VDW )=510.399 E(ELEC)=-20396.696 | | E(HARM)=0.000 E(CDIH)=26.387 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3171.939 E(kin)=8249.111 temperature=474.199 | | Etotal =-11421.050 grad(E)=36.293 E(BOND)=2930.681 E(ANGL)=2318.588 | | E(DIHE)=2875.162 E(IMPR)=258.967 E(VDW )=543.062 E(ELEC)=-20436.432 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=71.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.350 E(kin)=67.583 temperature=3.885 | | Etotal =71.000 grad(E)=0.457 E(BOND)=47.544 E(ANGL)=39.557 | | E(DIHE)=10.594 E(IMPR)=9.491 E(VDW )=24.223 E(ELEC)=38.631 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=6.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3128.008 E(kin)=8289.997 temperature=476.550 | | Etotal =-11418.005 grad(E)=36.313 E(BOND)=2936.472 E(ANGL)=2362.787 | | E(DIHE)=2875.373 E(IMPR)=273.225 E(VDW )=547.011 E(ELEC)=-20501.487 | | E(HARM)=0.000 E(CDIH)=18.306 E(NCS )=0.000 E(NOE )=70.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.515 E(kin)=89.178 temperature=5.126 | | Etotal =89.274 grad(E)=0.437 E(BOND)=57.610 E(ANGL)=67.822 | | E(DIHE)=8.627 E(IMPR)=20.931 E(VDW )=28.191 E(ELEC)=71.997 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=5.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3169.884 E(kin)=8295.213 temperature=476.850 | | Etotal =-11465.097 grad(E)=36.412 E(BOND)=2903.252 E(ANGL)=2361.159 | | E(DIHE)=2912.742 E(IMPR)=271.747 E(VDW )=449.053 E(ELEC)=-20462.553 | | E(HARM)=0.000 E(CDIH)=21.422 E(NCS )=0.000 E(NOE )=78.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3190.441 E(kin)=8269.603 temperature=475.377 | | Etotal =-11460.044 grad(E)=36.164 E(BOND)=2918.330 E(ANGL)=2323.689 | | E(DIHE)=2908.464 E(IMPR)=250.243 E(VDW )=473.798 E(ELEC)=-20427.131 | | E(HARM)=0.000 E(CDIH)=19.563 E(NCS )=0.000 E(NOE )=73.000 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.482 E(kin)=52.673 temperature=3.028 | | Etotal =50.038 grad(E)=0.272 E(BOND)=48.529 E(ANGL)=40.143 | | E(DIHE)=8.897 E(IMPR)=13.946 E(VDW )=18.379 E(ELEC)=34.176 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=10.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3148.819 E(kin)=8283.199 temperature=476.159 | | Etotal =-11432.018 grad(E)=36.264 E(BOND)=2930.425 E(ANGL)=2349.754 | | E(DIHE)=2886.403 E(IMPR)=265.564 E(VDW )=522.607 E(ELEC)=-20476.702 | | E(HARM)=0.000 E(CDIH)=18.725 E(NCS )=0.000 E(NOE )=71.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.221 E(kin)=79.493 temperature=4.570 | | Etotal =80.874 grad(E)=0.396 E(BOND)=55.415 E(ANGL)=62.796 | | E(DIHE)=17.870 E(IMPR)=21.778 E(VDW )=42.820 E(ELEC)=71.230 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=7.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3096.183 E(kin)=8291.413 temperature=476.631 | | Etotal =-11387.596 grad(E)=36.292 E(BOND)=2902.276 E(ANGL)=2284.054 | | E(DIHE)=2931.359 E(IMPR)=273.813 E(VDW )=386.309 E(ELEC)=-20248.516 | | E(HARM)=0.000 E(CDIH)=18.860 E(NCS )=0.000 E(NOE )=64.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3163.759 E(kin)=8253.678 temperature=474.462 | | Etotal =-11417.437 grad(E)=36.125 E(BOND)=2911.113 E(ANGL)=2331.976 | | E(DIHE)=2910.924 E(IMPR)=271.809 E(VDW )=405.451 E(ELEC)=-20341.006 | | E(HARM)=0.000 E(CDIH)=17.678 E(NCS )=0.000 E(NOE )=74.617 | | 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)=39.835 E(kin)=53.217 temperature=3.059 | | Etotal =65.784 grad(E)=0.249 E(BOND)=36.447 E(ANGL)=46.803 | | E(DIHE)=12.398 E(IMPR)=7.360 E(VDW )=31.471 E(ELEC)=81.308 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=5.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3152.554 E(kin)=8275.819 temperature=475.735 | | Etotal =-11428.373 grad(E)=36.229 E(BOND)=2925.597 E(ANGL)=2345.310 | | E(DIHE)=2892.533 E(IMPR)=267.126 E(VDW )=493.318 E(ELEC)=-20442.778 | | E(HARM)=0.000 E(CDIH)=18.463 E(NCS )=0.000 E(NOE )=72.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.921 E(kin)=74.905 temperature=4.306 | | Etotal =77.635 grad(E)=0.370 E(BOND)=52.011 E(ANGL)=59.703 | | E(DIHE)=19.766 E(IMPR)=19.405 E(VDW )=64.779 E(ELEC)=94.396 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=7.352 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.01276 -0.00036 -0.03047 ang. mom. [amu A/ps] :-238215.05439-135200.99647-185746.47723 kin. ener. [Kcal/mol] : 0.38063 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3355.263 E(kin)=7916.766 temperature=455.095 | | Etotal =-11272.029 grad(E)=35.845 E(BOND)=2846.910 E(ANGL)=2345.463 | | E(DIHE)=2931.359 E(IMPR)=383.339 E(VDW )=386.309 E(ELEC)=-20248.516 | | E(HARM)=0.000 E(CDIH)=18.860 E(NCS )=0.000 E(NOE )=64.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4001.658 E(kin)=7958.264 temperature=457.480 | | Etotal =-11959.923 grad(E)=34.054 E(BOND)=2599.078 E(ANGL)=2115.581 | | E(DIHE)=2898.812 E(IMPR)=302.299 E(VDW )=334.017 E(ELEC)=-20313.343 | | E(HARM)=0.000 E(CDIH)=21.875 E(NCS )=0.000 E(NOE )=81.759 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3770.436 E(kin)=7905.763 temperature=454.462 | | Etotal =-11676.199 grad(E)=34.680 E(BOND)=2683.042 E(ANGL)=2208.546 | | E(DIHE)=2898.759 E(IMPR)=326.685 E(VDW )=355.071 E(ELEC)=-20230.768 | | E(HARM)=0.000 E(CDIH)=15.545 E(NCS )=0.000 E(NOE )=66.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.140 E(kin)=79.874 temperature=4.592 | | Etotal =124.354 grad(E)=0.253 E(BOND)=49.648 E(ANGL)=50.403 | | E(DIHE)=12.277 E(IMPR)=16.576 E(VDW )=16.334 E(ELEC)=43.080 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=5.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3929.184 E(kin)=7797.571 temperature=448.243 | | Etotal =-11726.755 grad(E)=34.703 E(BOND)=2722.817 E(ANGL)=2208.040 | | E(DIHE)=2859.099 E(IMPR)=275.400 E(VDW )=536.866 E(ELEC)=-20408.693 | | E(HARM)=0.000 E(CDIH)=19.531 E(NCS )=0.000 E(NOE )=60.186 | | 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)=-3978.111 E(kin)=7816.732 temperature=449.344 | | Etotal =-11794.844 grad(E)=34.510 E(BOND)=2661.370 E(ANGL)=2169.492 | | E(DIHE)=2884.286 E(IMPR)=285.735 E(VDW )=449.596 E(ELEC)=-20340.247 | | E(HARM)=0.000 E(CDIH)=17.138 E(NCS )=0.000 E(NOE )=77.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.074 E(kin)=48.830 temperature=2.807 | | Etotal =63.982 grad(E)=0.263 E(BOND)=42.732 E(ANGL)=37.391 | | E(DIHE)=16.560 E(IMPR)=5.602 E(VDW )=53.196 E(ELEC)=36.404 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=7.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3874.274 E(kin)=7861.247 temperature=451.903 | | Etotal =-11735.521 grad(E)=34.595 E(BOND)=2672.206 E(ANGL)=2189.019 | | E(DIHE)=2891.522 E(IMPR)=306.210 E(VDW )=402.334 E(ELEC)=-20285.507 | | E(HARM)=0.000 E(CDIH)=16.342 E(NCS )=0.000 E(NOE )=72.354 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.588 E(kin)=79.773 temperature=4.586 | | Etotal =115.317 grad(E)=0.272 E(BOND)=47.570 E(ANGL)=48.483 | | E(DIHE)=16.274 E(IMPR)=23.923 E(VDW )=61.499 E(ELEC)=67.727 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=8.611 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4036.193 E(kin)=7808.423 temperature=448.866 | | Etotal =-11844.616 grad(E)=34.692 E(BOND)=2652.648 E(ANGL)=2208.767 | | E(DIHE)=2848.185 E(IMPR)=283.293 E(VDW )=456.720 E(ELEC)=-20381.979 | | E(HARM)=0.000 E(CDIH)=12.377 E(NCS )=0.000 E(NOE )=75.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3976.336 E(kin)=7842.484 temperature=450.824 | | Etotal =-11818.820 grad(E)=34.451 E(BOND)=2650.259 E(ANGL)=2187.683 | | E(DIHE)=2870.118 E(IMPR)=281.524 E(VDW )=453.556 E(ELEC)=-20353.389 | | E(HARM)=0.000 E(CDIH)=14.719 E(NCS )=0.000 E(NOE )=76.709 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.461 E(kin)=52.383 temperature=3.011 | | Etotal =70.204 grad(E)=0.424 E(BOND)=39.398 E(ANGL)=40.568 | | E(DIHE)=12.078 E(IMPR)=6.361 E(VDW )=53.713 E(ELEC)=55.098 | | E(HARM)=0.000 E(CDIH)=4.025 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 150 steps ----------------------------- | E(kin)+E(total)=-3908.295 E(kin)=7854.993 temperature=451.544 | | Etotal =-11763.287 grad(E)=34.547 E(BOND)=2664.891 E(ANGL)=2188.574 | | E(DIHE)=2884.388 E(IMPR)=297.982 E(VDW )=419.408 E(ELEC)=-20308.135 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=73.806 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.787 E(kin)=72.356 temperature=4.159 | | Etotal =109.773 grad(E)=0.337 E(BOND)=46.185 E(ANGL)=46.000 | | E(DIHE)=18.083 E(IMPR)=23.031 E(VDW )=63.766 E(ELEC)=71.372 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=8.841 | | 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 743445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3983.303 E(kin)=7821.597 temperature=449.624 | | Etotal =-11804.900 grad(E)=34.809 E(BOND)=2674.496 E(ANGL)=2242.972 | | E(DIHE)=2878.646 E(IMPR)=307.220 E(VDW )=507.767 E(ELEC)=-20494.250 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=62.886 | | 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)=-3928.062 E(kin)=7823.127 temperature=449.712 | | Etotal =-11751.189 grad(E)=34.509 E(BOND)=2651.452 E(ANGL)=2201.551 | | E(DIHE)=2888.264 E(IMPR)=292.925 E(VDW )=538.554 E(ELEC)=-20409.717 | | E(HARM)=0.000 E(CDIH)=17.606 E(NCS )=0.000 E(NOE )=68.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.154 E(kin)=64.688 temperature=3.719 | | Etotal =75.401 grad(E)=0.383 E(BOND)=31.065 E(ANGL)=44.820 | | E(DIHE)=13.604 E(IMPR)=7.516 E(VDW )=40.531 E(ELEC)=47.905 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=9.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3913.237 E(kin)=7847.026 temperature=451.086 | | Etotal =-11760.263 grad(E)=34.538 E(BOND)=2661.531 E(ANGL)=2191.818 | | E(DIHE)=2885.357 E(IMPR)=296.717 E(VDW )=449.194 E(ELEC)=-20333.530 | | E(HARM)=0.000 E(CDIH)=16.252 E(NCS )=0.000 E(NOE )=72.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.864 E(kin)=71.855 temperature=4.131 | | Etotal =102.403 grad(E)=0.350 E(BOND)=43.300 E(ANGL)=46.052 | | E(DIHE)=17.156 E(IMPR)=20.415 E(VDW )=78.243 E(ELEC)=79.555 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=9.268 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : -0.08867 0.00221 -0.03078 ang. mom. [amu A/ps] : -27516.67616-337953.13778 206160.97188 kin. ener. [Kcal/mol] : 3.07341 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4206.637 E(kin)=7463.437 temperature=429.035 | | Etotal =-11670.074 grad(E)=34.477 E(BOND)=2627.906 E(ANGL)=2301.500 | | E(DIHE)=2878.646 E(IMPR)=430.108 E(VDW )=507.767 E(ELEC)=-20494.250 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=62.886 | | 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 742528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4731.898 E(kin)=7400.549 temperature=425.420 | | Etotal =-12132.447 grad(E)=33.324 E(BOND)=2527.627 E(ANGL)=2091.049 | | E(DIHE)=2888.458 E(IMPR)=286.605 E(VDW )=535.458 E(ELEC)=-20544.784 | | E(HARM)=0.000 E(CDIH)=15.808 E(NCS )=0.000 E(NOE )=67.332 | | 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)=-4576.975 E(kin)=7456.612 temperature=428.643 | | Etotal =-12033.587 grad(E)=33.250 E(BOND)=2522.157 E(ANGL)=2106.017 | | E(DIHE)=2896.914 E(IMPR)=308.868 E(VDW )=538.934 E(ELEC)=-20489.912 | | E(HARM)=0.000 E(CDIH)=15.787 E(NCS )=0.000 E(NOE )=67.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.292 E(kin)=74.155 temperature=4.263 | | Etotal =95.515 grad(E)=0.453 E(BOND)=31.272 E(ANGL)=60.091 | | E(DIHE)=13.613 E(IMPR)=33.879 E(VDW )=9.613 E(ELEC)=29.068 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=7.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4893.403 E(kin)=7369.607 temperature=423.641 | | Etotal =-12263.010 grad(E)=32.735 E(BOND)=2511.161 E(ANGL)=2003.269 | | E(DIHE)=2887.113 E(IMPR)=291.978 E(VDW )=506.286 E(ELEC)=-20550.945 | | E(HARM)=0.000 E(CDIH)=12.804 E(NCS )=0.000 E(NOE )=75.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4839.158 E(kin)=7409.642 temperature=425.943 | | Etotal =-12248.800 grad(E)=33.038 E(BOND)=2500.874 E(ANGL)=2052.275 | | E(DIHE)=2896.461 E(IMPR)=282.217 E(VDW )=516.560 E(ELEC)=-20587.849 | | E(HARM)=0.000 E(CDIH)=14.466 E(NCS )=0.000 E(NOE )=76.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.646 E(kin)=56.775 temperature=3.264 | | Etotal =74.172 grad(E)=0.410 E(BOND)=35.453 E(ANGL)=44.749 | | E(DIHE)=10.178 E(IMPR)=6.382 E(VDW )=37.799 E(ELEC)=28.017 | | E(HARM)=0.000 E(CDIH)=3.786 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 100 steps ----------------------------- | E(kin)+E(total)=-4708.066 E(kin)=7433.127 temperature=427.293 | | Etotal =-12141.194 grad(E)=33.144 E(BOND)=2511.516 E(ANGL)=2079.146 | | E(DIHE)=2896.688 E(IMPR)=295.543 E(VDW )=527.747 E(ELEC)=-20538.880 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=71.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.984 E(kin)=70.090 temperature=4.029 | | Etotal =137.446 grad(E)=0.445 E(BOND)=35.081 E(ANGL)=59.403 | | E(DIHE)=12.021 E(IMPR)=27.782 E(VDW )=29.761 E(ELEC)=56.682 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=9.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4863.489 E(kin)=7403.205 temperature=425.573 | | Etotal =-12266.694 grad(E)=32.750 E(BOND)=2483.639 E(ANGL)=2033.546 | | E(DIHE)=2867.549 E(IMPR)=307.703 E(VDW )=527.044 E(ELEC)=-20588.798 | | E(HARM)=0.000 E(CDIH)=19.519 E(NCS )=0.000 E(NOE )=83.103 | | 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)=-4842.060 E(kin)=7390.684 temperature=424.853 | | Etotal =-12232.744 grad(E)=33.042 E(BOND)=2504.292 E(ANGL)=2055.434 | | E(DIHE)=2892.901 E(IMPR)=298.236 E(VDW )=526.656 E(ELEC)=-20601.963 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=77.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.793 E(kin)=42.723 temperature=2.456 | | Etotal =45.342 grad(E)=0.341 E(BOND)=32.515 E(ANGL)=39.174 | | E(DIHE)=13.292 E(IMPR)=8.775 E(VDW )=20.603 E(ELEC)=35.395 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=6.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4752.731 E(kin)=7418.980 temperature=426.479 | | Etotal =-12171.710 grad(E)=33.110 E(BOND)=2509.108 E(ANGL)=2071.242 | | E(DIHE)=2895.425 E(IMPR)=296.440 E(VDW )=527.383 E(ELEC)=-20559.908 | | E(HARM)=0.000 E(CDIH)=14.957 E(NCS )=0.000 E(NOE )=73.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.325 E(kin)=65.451 temperature=3.762 | | Etotal =123.053 grad(E)=0.416 E(BOND)=34.416 E(ANGL)=54.672 | | E(DIHE)=12.586 E(IMPR)=23.278 E(VDW )=27.060 E(ELEC)=58.684 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=8.722 | | 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 744441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4918.534 E(kin)=7383.581 temperature=424.444 | | Etotal =-12302.115 grad(E)=32.637 E(BOND)=2488.204 E(ANGL)=2034.975 | | E(DIHE)=2895.849 E(IMPR)=311.114 E(VDW )=551.876 E(ELEC)=-20675.353 | | E(HARM)=0.000 E(CDIH)=17.800 E(NCS )=0.000 E(NOE )=73.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4849.369 E(kin)=7399.605 temperature=425.366 | | Etotal =-12248.974 grad(E)=32.993 E(BOND)=2496.983 E(ANGL)=2044.441 | | E(DIHE)=2887.356 E(IMPR)=311.374 E(VDW )=527.254 E(ELEC)=-20602.403 | | E(HARM)=0.000 E(CDIH)=16.127 E(NCS )=0.000 E(NOE )=69.895 | | 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)=30.955 E(kin)=40.143 temperature=2.308 | | Etotal =53.285 grad(E)=0.239 E(BOND)=33.993 E(ANGL)=31.185 | | E(DIHE)=10.121 E(IMPR)=7.236 E(VDW )=14.613 E(ELEC)=48.326 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=10.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4776.890 E(kin)=7414.136 temperature=426.201 | | Etotal =-12191.026 grad(E)=33.081 E(BOND)=2506.077 E(ANGL)=2064.542 | | E(DIHE)=2893.408 E(IMPR)=300.174 E(VDW )=527.351 E(ELEC)=-20570.532 | | E(HARM)=0.000 E(CDIH)=15.249 E(NCS )=0.000 E(NOE )=72.705 | | 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 200 steps ----------------------- | E(kin)+E(total)=135.981 E(kin)=60.714 temperature=3.490 | | Etotal =114.829 grad(E)=0.383 E(BOND)=34.710 E(ANGL)=51.181 | | E(DIHE)=12.515 E(IMPR)=21.478 E(VDW )=24.547 E(ELEC)=59.205 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=9.294 | | 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] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00002 0.00138 0.04476 ang. mom. [amu A/ps] : 223017.52679-346118.42227 88528.29289 kin. ener. [Kcal/mol] : 0.69913 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5201.017 E(kin)=6961.866 temperature=400.202 | | Etotal =-12162.883 grad(E)=32.396 E(BOND)=2445.812 E(ANGL)=2092.153 | | E(DIHE)=2895.849 E(IMPR)=435.560 E(VDW )=551.876 E(ELEC)=-20675.353 | | E(HARM)=0.000 E(CDIH)=17.800 E(NCS )=0.000 E(NOE )=73.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5717.315 E(kin)=7046.170 temperature=405.048 | | Etotal =-12763.485 grad(E)=31.189 E(BOND)=2290.104 E(ANGL)=1913.528 | | E(DIHE)=2875.679 E(IMPR)=316.091 E(VDW )=562.043 E(ELEC)=-20809.983 | | E(HARM)=0.000 E(CDIH)=14.891 E(NCS )=0.000 E(NOE )=74.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5515.106 E(kin)=7022.644 temperature=403.696 | | Etotal =-12537.750 grad(E)=31.604 E(BOND)=2372.794 E(ANGL)=1962.441 | | E(DIHE)=2887.504 E(IMPR)=351.315 E(VDW )=474.158 E(ELEC)=-20673.684 | | E(HARM)=0.000 E(CDIH)=15.257 E(NCS )=0.000 E(NOE )=72.466 | | 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)=142.284 E(kin)=59.911 temperature=3.444 | | Etotal =128.852 grad(E)=0.409 E(BOND)=49.568 E(ANGL)=48.103 | | E(DIHE)=11.499 E(IMPR)=23.579 E(VDW )=53.868 E(ELEC)=79.315 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5762.466 E(kin)=6985.394 temperature=401.555 | | Etotal =-12747.861 grad(E)=31.164 E(BOND)=2347.730 E(ANGL)=1892.082 | | E(DIHE)=2884.955 E(IMPR)=310.016 E(VDW )=538.668 E(ELEC)=-20787.934 | | E(HARM)=0.000 E(CDIH)=8.908 E(NCS )=0.000 E(NOE )=57.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5758.475 E(kin)=6962.829 temperature=400.258 | | Etotal =-12721.304 grad(E)=31.351 E(BOND)=2346.647 E(ANGL)=1905.214 | | E(DIHE)=2895.633 E(IMPR)=315.495 E(VDW )=598.867 E(ELEC)=-20865.983 | | E(HARM)=0.000 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=68.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.047 E(kin)=47.757 temperature=2.745 | | Etotal =47.462 grad(E)=0.313 E(BOND)=38.735 E(ANGL)=43.797 | | E(DIHE)=9.033 E(IMPR)=11.046 E(VDW )=28.604 E(ELEC)=47.346 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=5.772 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5636.791 E(kin)=6992.736 temperature=401.977 | | Etotal =-12629.527 grad(E)=31.478 E(BOND)=2359.720 E(ANGL)=1933.827 | | E(DIHE)=2891.568 E(IMPR)=333.405 E(VDW )=536.513 E(ELEC)=-20769.834 | | E(HARM)=0.000 E(CDIH)=14.951 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 100 steps ----------------------- | E(kin)+E(total)=158.203 E(kin)=61.883 temperature=3.557 | | Etotal =133.607 grad(E)=0.385 E(BOND)=46.364 E(ANGL)=54.173 | | E(DIHE)=11.110 E(IMPR)=25.686 E(VDW )=75.816 E(ELEC)=116.237 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5785.686 E(kin)=6947.178 temperature=399.358 | | Etotal =-12732.864 grad(E)=31.154 E(BOND)=2349.684 E(ANGL)=1927.401 | | E(DIHE)=2856.089 E(IMPR)=326.505 E(VDW )=525.264 E(ELEC)=-20798.732 | | E(HARM)=0.000 E(CDIH)=14.687 E(NCS )=0.000 E(NOE )=66.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5768.115 E(kin)=6959.778 temperature=400.082 | | Etotal =-12727.893 grad(E)=31.372 E(BOND)=2348.762 E(ANGL)=1920.346 | | E(DIHE)=2879.021 E(IMPR)=321.569 E(VDW )=551.220 E(ELEC)=-20829.601 | | E(HARM)=0.000 E(CDIH)=11.720 E(NCS )=0.000 E(NOE )=69.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.313 E(kin)=48.172 temperature=2.769 | | Etotal =54.398 grad(E)=0.320 E(BOND)=33.681 E(ANGL)=36.558 | | E(DIHE)=13.831 E(IMPR)=10.952 E(VDW )=33.494 E(ELEC)=25.149 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=7.039 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5680.566 E(kin)=6981.750 temperature=401.345 | | Etotal =-12662.316 grad(E)=31.443 E(BOND)=2356.068 E(ANGL)=1929.334 | | E(DIHE)=2887.386 E(IMPR)=329.460 E(VDW )=541.415 E(ELEC)=-20789.756 | | E(HARM)=0.000 E(CDIH)=13.874 E(NCS )=0.000 E(NOE )=69.905 | | 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)=144.106 E(kin)=59.732 temperature=3.434 | | Etotal =122.626 grad(E)=0.368 E(BOND)=42.871 E(ANGL)=49.420 | | E(DIHE)=13.455 E(IMPR)=22.605 E(VDW )=65.223 E(ELEC)=100.060 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=6.364 | | 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 744229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5799.054 E(kin)=6944.554 temperature=399.207 | | Etotal =-12743.608 grad(E)=31.365 E(BOND)=2390.620 E(ANGL)=1948.722 | | E(DIHE)=2880.607 E(IMPR)=309.791 E(VDW )=500.819 E(ELEC)=-20853.170 | | E(HARM)=0.000 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=68.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5744.152 E(kin)=6961.078 temperature=400.157 | | Etotal =-12705.230 grad(E)=31.409 E(BOND)=2346.995 E(ANGL)=1945.922 | | E(DIHE)=2878.970 E(IMPR)=305.583 E(VDW )=521.412 E(ELEC)=-20786.482 | | E(HARM)=0.000 E(CDIH)=14.735 E(NCS )=0.000 E(NOE )=67.636 | | 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)=30.456 E(kin)=41.704 temperature=2.397 | | Etotal =50.511 grad(E)=0.161 E(BOND)=42.314 E(ANGL)=35.731 | | E(DIHE)=10.613 E(IMPR)=10.425 E(VDW )=28.429 E(ELEC)=35.821 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=3.819 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5696.462 E(kin)=6976.582 temperature=401.048 | | Etotal =-12673.044 grad(E)=31.434 E(BOND)=2353.799 E(ANGL)=1933.481 | | E(DIHE)=2885.282 E(IMPR)=323.490 E(VDW )=536.414 E(ELEC)=-20788.938 | | E(HARM)=0.000 E(CDIH)=14.089 E(NCS )=0.000 E(NOE )=69.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.705 E(kin)=56.488 temperature=3.247 | | Etotal =110.729 grad(E)=0.329 E(BOND)=42.912 E(ANGL)=46.931 | | E(DIHE)=13.312 E(IMPR)=22.744 E(VDW )=58.887 E(ELEC)=88.497 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=5.915 | | 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] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.02666 -0.05465 0.02582 ang. mom. [amu A/ps] :-173494.72360-287034.85742 31118.54630 kin. ener. [Kcal/mol] : 1.52163 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6105.649 E(kin)=6495.642 temperature=373.401 | | Etotal =-12601.291 grad(E)=31.230 E(BOND)=2352.486 E(ANGL)=2005.256 | | E(DIHE)=2880.607 E(IMPR)=433.707 E(VDW )=500.819 E(ELEC)=-20853.170 | | E(HARM)=0.000 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=68.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6556.802 E(kin)=6542.421 temperature=376.090 | | Etotal =-13099.222 grad(E)=30.206 E(BOND)=2236.319 E(ANGL)=1844.167 | | E(DIHE)=2878.193 E(IMPR)=319.206 E(VDW )=553.243 E(ELEC)=-21005.581 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=61.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6384.255 E(kin)=6578.453 temperature=378.162 | | Etotal =-12962.708 grad(E)=30.601 E(BOND)=2270.607 E(ANGL)=1858.460 | | E(DIHE)=2881.961 E(IMPR)=333.167 E(VDW )=528.478 E(ELEC)=-20913.876 | | E(HARM)=0.000 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=63.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.240 E(kin)=50.550 temperature=2.906 | | Etotal =130.277 grad(E)=0.244 E(BOND)=32.359 E(ANGL)=54.401 | | E(DIHE)=4.678 E(IMPR)=29.571 E(VDW )=15.352 E(ELEC)=43.001 | | E(HARM)=0.000 E(CDIH)=2.715 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 744768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6754.005 E(kin)=6594.046 temperature=379.058 | | Etotal =-13348.050 grad(E)=29.847 E(BOND)=2185.963 E(ANGL)=1795.829 | | E(DIHE)=2848.834 E(IMPR)=311.089 E(VDW )=635.923 E(ELEC)=-21200.720 | | E(HARM)=0.000 E(CDIH)=12.390 E(NCS )=0.000 E(NOE )=62.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6667.784 E(kin)=6549.059 temperature=376.472 | | Etotal =-13216.844 grad(E)=30.270 E(BOND)=2232.657 E(ANGL)=1778.857 | | E(DIHE)=2882.768 E(IMPR)=325.226 E(VDW )=624.744 E(ELEC)=-21145.548 | | E(HARM)=0.000 E(CDIH)=14.275 E(NCS )=0.000 E(NOE )=70.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.788 E(kin)=32.929 temperature=1.893 | | Etotal =76.202 grad(E)=0.178 E(BOND)=28.119 E(ANGL)=25.996 | | E(DIHE)=11.983 E(IMPR)=11.310 E(VDW )=32.083 E(ELEC)=62.625 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=6.583 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6526.020 E(kin)=6563.756 temperature=377.317 | | Etotal =-13089.776 grad(E)=30.436 E(BOND)=2251.632 E(ANGL)=1818.658 | | E(DIHE)=2882.364 E(IMPR)=329.197 E(VDW )=576.611 E(ELEC)=-21029.712 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=67.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.069 E(kin)=45.120 temperature=2.594 | | Etotal =165.939 grad(E)=0.271 E(BOND)=35.762 E(ANGL)=58.325 | | E(DIHE)=9.105 E(IMPR)=22.736 E(VDW )=54.307 E(ELEC)=127.685 | | E(HARM)=0.000 E(CDIH)=3.356 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 | ------------------------------------------------------------------------------- NBONDS: found 745874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6964.309 E(kin)=6566.368 temperature=377.467 | | Etotal =-13530.677 grad(E)=30.071 E(BOND)=2215.812 E(ANGL)=1715.368 | | E(DIHE)=2867.292 E(IMPR)=322.242 E(VDW )=673.998 E(ELEC)=-21407.083 | | E(HARM)=0.000 E(CDIH)=13.432 E(NCS )=0.000 E(NOE )=68.262 | | 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)=-6862.120 E(kin)=6550.061 temperature=376.530 | | Etotal =-13412.181 grad(E)=30.074 E(BOND)=2216.095 E(ANGL)=1772.133 | | E(DIHE)=2872.777 E(IMPR)=332.097 E(VDW )=639.635 E(ELEC)=-21329.179 | | E(HARM)=0.000 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=69.867 | | 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)=52.918 E(kin)=40.882 temperature=2.350 | | Etotal =67.386 grad(E)=0.286 E(BOND)=32.509 E(ANGL)=25.983 | | E(DIHE)=11.754 E(IMPR)=9.689 E(VDW )=31.397 E(ELEC)=59.773 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=6.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6638.053 E(kin)=6559.191 temperature=377.054 | | Etotal =-13197.244 grad(E)=30.315 E(BOND)=2239.786 E(ANGL)=1803.150 | | E(DIHE)=2879.169 E(IMPR)=330.164 E(VDW )=597.619 E(ELEC)=-21129.534 | | E(HARM)=0.000 E(CDIH)=14.431 E(NCS )=0.000 E(NOE )=67.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.508 E(kin)=44.227 temperature=2.542 | | Etotal =207.291 grad(E)=0.324 E(BOND)=38.543 E(ANGL)=54.534 | | E(DIHE)=11.034 E(IMPR)=19.437 E(VDW )=56.369 E(ELEC)=178.854 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6875.382 E(kin)=6574.679 temperature=377.945 | | Etotal =-13450.060 grad(E)=30.304 E(BOND)=2202.612 E(ANGL)=1789.525 | | E(DIHE)=2874.929 E(IMPR)=299.222 E(VDW )=620.950 E(ELEC)=-21312.583 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=67.983 | | 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)=-6909.696 E(kin)=6513.056 temperature=374.402 | | Etotal =-13422.752 grad(E)=30.047 E(BOND)=2224.862 E(ANGL)=1773.315 | | E(DIHE)=2867.413 E(IMPR)=326.048 E(VDW )=712.700 E(ELEC)=-21411.764 | | E(HARM)=0.000 E(CDIH)=12.227 E(NCS )=0.000 E(NOE )=72.446 | | 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)=49.005 E(kin)=37.324 temperature=2.146 | | Etotal =54.450 grad(E)=0.187 E(BOND)=32.216 E(ANGL)=27.351 | | E(DIHE)=4.877 E(IMPR)=10.493 E(VDW )=46.829 E(ELEC)=53.468 | | E(HARM)=0.000 E(CDIH)=3.099 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 200 steps ----------------------------- | E(kin)+E(total)=-6705.964 E(kin)=6547.657 temperature=376.391 | | Etotal =-13253.621 grad(E)=30.248 E(BOND)=2236.055 E(ANGL)=1795.691 | | E(DIHE)=2876.230 E(IMPR)=329.135 E(VDW )=626.389 E(ELEC)=-21200.092 | | E(HARM)=0.000 E(CDIH)=13.880 E(NCS )=0.000 E(NOE )=69.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.619 E(kin)=47.057 temperature=2.705 | | Etotal =206.164 grad(E)=0.318 E(BOND)=37.622 E(ANGL)=50.837 | | E(DIHE)=11.098 E(IMPR)=17.721 E(VDW )=73.583 E(ELEC)=199.101 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=6.402 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.02345 -0.03367 0.04141 ang. mom. [amu A/ps] : 52998.02782-182047.98958 -34242.49309 kin. ener. [Kcal/mol] : 1.18509 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7156.547 E(kin)=6158.050 temperature=353.995 | | Etotal =-13314.598 grad(E)=30.231 E(BOND)=2165.960 E(ANGL)=1841.951 | | E(DIHE)=2874.929 E(IMPR)=418.911 E(VDW )=620.950 E(ELEC)=-21312.583 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=67.983 | | 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 747708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7649.865 E(kin)=6163.391 temperature=354.302 | | Etotal =-13813.256 grad(E)=29.363 E(BOND)=2081.068 E(ANGL)=1713.731 | | E(DIHE)=2882.225 E(IMPR)=307.629 E(VDW )=648.045 E(ELEC)=-21524.403 | | E(HARM)=0.000 E(CDIH)=14.989 E(NCS )=0.000 E(NOE )=63.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7447.597 E(kin)=6148.868 temperature=353.467 | | Etotal =-13596.465 grad(E)=29.817 E(BOND)=2165.577 E(ANGL)=1758.221 | | E(DIHE)=2871.899 E(IMPR)=341.298 E(VDW )=664.892 E(ELEC)=-21483.795 | | E(HARM)=0.000 E(CDIH)=12.765 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.495 E(kin)=31.387 temperature=1.804 | | Etotal =139.826 grad(E)=0.240 E(BOND)=37.102 E(ANGL)=43.035 | | E(DIHE)=9.808 E(IMPR)=24.196 E(VDW )=21.995 E(ELEC)=82.280 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=4.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7850.822 E(kin)=6100.776 temperature=350.703 | | Etotal =-13951.599 grad(E)=29.101 E(BOND)=2095.344 E(ANGL)=1725.736 | | E(DIHE)=2881.910 E(IMPR)=323.540 E(VDW )=658.396 E(ELEC)=-21714.871 | | E(HARM)=0.000 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=64.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7749.652 E(kin)=6111.766 temperature=351.334 | | Etotal =-13861.418 grad(E)=29.424 E(BOND)=2126.400 E(ANGL)=1711.739 | | E(DIHE)=2885.510 E(IMPR)=321.158 E(VDW )=699.701 E(ELEC)=-21687.876 | | E(HARM)=0.000 E(CDIH)=14.744 E(NCS )=0.000 E(NOE )=67.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.569 E(kin)=38.364 temperature=2.205 | | Etotal =72.420 grad(E)=0.163 E(BOND)=32.617 E(ANGL)=26.012 | | E(DIHE)=11.698 E(IMPR)=15.779 E(VDW )=25.075 E(ELEC)=64.424 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=6.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7598.624 E(kin)=6130.317 temperature=352.401 | | Etotal =-13728.941 grad(E)=29.620 E(BOND)=2145.989 E(ANGL)=1734.980 | | E(DIHE)=2878.704 E(IMPR)=331.228 E(VDW )=682.296 E(ELEC)=-21585.835 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=69.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.740 E(kin)=39.656 temperature=2.280 | | Etotal =173.055 grad(E)=0.284 E(BOND)=40.049 E(ANGL)=42.479 | | E(DIHE)=12.761 E(IMPR)=22.773 E(VDW )=29.312 E(ELEC)=125.986 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=6.267 | | 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 748568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7816.042 E(kin)=6147.726 temperature=353.401 | | Etotal =-13963.767 grad(E)=29.255 E(BOND)=2091.943 E(ANGL)=1709.665 | | E(DIHE)=2872.535 E(IMPR)=312.922 E(VDW )=680.919 E(ELEC)=-21709.533 | | E(HARM)=0.000 E(CDIH)=11.625 E(NCS )=0.000 E(NOE )=66.157 | | 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)=-7808.842 E(kin)=6085.924 temperature=349.849 | | Etotal =-13894.766 grad(E)=29.336 E(BOND)=2117.830 E(ANGL)=1701.244 | | E(DIHE)=2876.645 E(IMPR)=310.910 E(VDW )=680.747 E(ELEC)=-21665.284 | | E(HARM)=0.000 E(CDIH)=13.808 E(NCS )=0.000 E(NOE )=69.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.620 E(kin)=36.469 temperature=2.096 | | Etotal =39.868 grad(E)=0.147 E(BOND)=32.947 E(ANGL)=25.132 | | E(DIHE)=7.229 E(IMPR)=8.237 E(VDW )=14.980 E(ELEC)=28.342 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=9.389 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7668.697 E(kin)=6115.519 temperature=351.550 | | Etotal =-13784.216 grad(E)=29.526 E(BOND)=2136.602 E(ANGL)=1723.735 | | E(DIHE)=2878.018 E(IMPR)=324.456 E(VDW )=681.780 E(ELEC)=-21612.318 | | E(HARM)=0.000 E(CDIH)=13.772 E(NCS )=0.000 E(NOE )=69.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.919 E(kin)=43.928 temperature=2.525 | | Etotal =163.113 grad(E)=0.281 E(BOND)=40.091 E(ANGL)=40.822 | | E(DIHE)=11.266 E(IMPR)=21.450 E(VDW )=25.459 E(ELEC)=110.689 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7889.647 E(kin)=6012.391 temperature=345.622 | | Etotal =-13902.038 grad(E)=29.484 E(BOND)=2179.646 E(ANGL)=1760.590 | | E(DIHE)=2871.424 E(IMPR)=316.157 E(VDW )=799.457 E(ELEC)=-21894.017 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=56.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7898.013 E(kin)=6095.060 temperature=350.374 | | Etotal =-13993.073 grad(E)=29.200 E(BOND)=2108.907 E(ANGL)=1696.532 | | E(DIHE)=2877.689 E(IMPR)=306.791 E(VDW )=732.350 E(ELEC)=-21796.066 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=67.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.917 E(kin)=39.003 temperature=2.242 | | Etotal =42.721 grad(E)=0.225 E(BOND)=41.372 E(ANGL)=28.389 | | E(DIHE)=5.342 E(IMPR)=11.470 E(VDW )=43.165 E(ELEC)=54.473 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=9.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7726.026 E(kin)=6110.404 temperature=351.256 | | Etotal =-13836.430 grad(E)=29.444 E(BOND)=2129.678 E(ANGL)=1716.934 | | E(DIHE)=2877.936 E(IMPR)=320.039 E(VDW )=694.422 E(ELEC)=-21658.255 | | E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=69.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.882 E(kin)=43.658 temperature=2.510 | | Etotal =169.084 grad(E)=0.303 E(BOND)=42.157 E(ANGL)=39.876 | | E(DIHE)=10.116 E(IMPR)=20.892 E(VDW )=37.834 E(ELEC)=127.520 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=8.017 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00333 0.01523 0.00621 ang. mom. [amu A/ps] : 12668.74711 214383.66691-122282.18406 kin. ener. [Kcal/mol] : 0.09818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8070.458 E(kin)=5690.311 temperature=327.107 | | Etotal =-13760.769 grad(E)=29.509 E(BOND)=2143.227 E(ANGL)=1811.815 | | E(DIHE)=2871.424 E(IMPR)=442.619 E(VDW )=799.457 E(ELEC)=-21894.017 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=56.568 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8793.257 E(kin)=5675.369 temperature=326.248 | | Etotal =-14468.626 grad(E)=28.115 E(BOND)=1983.804 E(ANGL)=1619.048 | | E(DIHE)=2861.664 E(IMPR)=324.137 E(VDW )=676.574 E(ELEC)=-22008.867 | | E(HARM)=0.000 E(CDIH)=17.376 E(NCS )=0.000 E(NOE )=57.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8547.962 E(kin)=5741.724 temperature=330.062 | | Etotal =-14289.685 grad(E)=28.370 E(BOND)=2026.859 E(ANGL)=1632.155 | | E(DIHE)=2865.264 E(IMPR)=324.971 E(VDW )=700.463 E(ELEC)=-21921.059 | | E(HARM)=0.000 E(CDIH)=13.376 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 50 steps ----------------------- | E(kin)+E(total)=211.357 E(kin)=65.596 temperature=3.771 | | Etotal =165.663 grad(E)=0.373 E(BOND)=45.830 E(ANGL)=65.409 | | E(DIHE)=5.998 E(IMPR)=27.821 E(VDW )=44.563 E(ELEC)=32.137 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=5.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8891.775 E(kin)=5704.157 temperature=327.903 | | Etotal =-14595.932 grad(E)=27.671 E(BOND)=1969.279 E(ANGL)=1590.216 | | E(DIHE)=2860.858 E(IMPR)=298.361 E(VDW )=757.847 E(ELEC)=-22143.547 | | E(HARM)=0.000 E(CDIH)=12.488 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8850.010 E(kin)=5665.848 temperature=325.701 | | Etotal =-14515.858 grad(E)=27.929 E(BOND)=1988.455 E(ANGL)=1578.801 | | E(DIHE)=2868.823 E(IMPR)=301.478 E(VDW )=752.982 E(ELEC)=-22083.073 | | E(HARM)=0.000 E(CDIH)=11.688 E(NCS )=0.000 E(NOE )=64.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.723 E(kin)=41.768 temperature=2.401 | | Etotal =48.330 grad(E)=0.284 E(BOND)=29.488 E(ANGL)=33.496 | | E(DIHE)=4.126 E(IMPR)=13.320 E(VDW )=43.449 E(ELEC)=48.736 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=4.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8698.986 E(kin)=5703.786 temperature=327.882 | | Etotal =-14402.772 grad(E)=28.149 E(BOND)=2007.657 E(ANGL)=1605.478 | | E(DIHE)=2867.044 E(IMPR)=313.224 E(VDW )=726.722 E(ELEC)=-22002.066 | | E(HARM)=0.000 E(CDIH)=12.532 E(NCS )=0.000 E(NOE )=66.637 | | 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 100 steps ----------------------- | E(kin)+E(total)=213.374 E(kin)=66.805 temperature=3.840 | | Etotal =166.369 grad(E)=0.398 E(BOND)=43.054 E(ANGL)=58.411 | | E(DIHE)=5.447 E(IMPR)=24.773 E(VDW )=51.248 E(ELEC)=90.919 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8962.528 E(kin)=5652.616 temperature=324.940 | | Etotal =-14615.144 grad(E)=27.519 E(BOND)=1949.971 E(ANGL)=1542.795 | | E(DIHE)=2878.258 E(IMPR)=297.147 E(VDW )=842.149 E(ELEC)=-22203.627 | | E(HARM)=0.000 E(CDIH)=12.529 E(NCS )=0.000 E(NOE )=65.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8886.107 E(kin)=5660.594 temperature=325.399 | | Etotal =-14546.702 grad(E)=27.862 E(BOND)=1989.750 E(ANGL)=1572.680 | | E(DIHE)=2874.421 E(IMPR)=297.805 E(VDW )=836.947 E(ELEC)=-22197.339 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=66.378 | | 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)=40.599 E(kin)=36.266 temperature=2.085 | | Etotal =57.822 grad(E)=0.224 E(BOND)=33.583 E(ANGL)=30.613 | | E(DIHE)=5.746 E(IMPR)=9.075 E(VDW )=41.188 E(ELEC)=73.489 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=4.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8761.359 E(kin)=5689.389 temperature=327.054 | | Etotal =-14450.748 grad(E)=28.053 E(BOND)=2001.688 E(ANGL)=1594.545 | | E(DIHE)=2869.503 E(IMPR)=308.085 E(VDW )=763.464 E(ELEC)=-22067.157 | | E(HARM)=0.000 E(CDIH)=12.574 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 150 steps ----------------------- | E(kin)+E(total)=196.679 E(kin)=61.873 temperature=3.557 | | Etotal =155.468 grad(E)=0.375 E(BOND)=41.024 E(ANGL)=53.160 | | E(DIHE)=6.548 E(IMPR)=22.123 E(VDW )=70.826 E(ELEC)=125.637 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=5.180 | | 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 757137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8886.802 E(kin)=5681.170 temperature=326.582 | | Etotal =-14567.972 grad(E)=27.698 E(BOND)=1952.042 E(ANGL)=1568.461 | | E(DIHE)=2871.892 E(IMPR)=325.336 E(VDW )=848.762 E(ELEC)=-22222.671 | | E(HARM)=0.000 E(CDIH)=11.585 E(NCS )=0.000 E(NOE )=76.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8908.592 E(kin)=5645.289 temperature=324.519 | | Etotal =-14553.881 grad(E)=27.850 E(BOND)=1989.407 E(ANGL)=1565.816 | | E(DIHE)=2884.328 E(IMPR)=304.811 E(VDW )=821.189 E(ELEC)=-22199.478 | | E(HARM)=0.000 E(CDIH)=12.470 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 50 steps ----------------------- | E(kin)+E(total)=22.974 E(kin)=29.700 temperature=1.707 | | Etotal =31.796 grad(E)=0.178 E(BOND)=24.556 E(ANGL)=30.776 | | E(DIHE)=4.599 E(IMPR)=8.584 E(VDW )=15.176 E(ELEC)=26.451 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=4.251 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8798.168 E(kin)=5678.364 temperature=326.420 | | Etotal =-14476.531 grad(E)=28.003 E(BOND)=1998.618 E(ANGL)=1587.363 | | E(DIHE)=2873.209 E(IMPR)=307.266 E(VDW )=777.895 E(ELEC)=-22100.237 | | E(HARM)=0.000 E(CDIH)=12.548 E(NCS )=0.000 E(NOE )=66.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.232 E(kin)=58.791 temperature=3.380 | | Etotal =142.740 grad(E)=0.348 E(BOND)=37.964 E(ANGL)=50.110 | | E(DIHE)=8.869 E(IMPR)=19.685 E(VDW )=66.668 E(ELEC)=123.678 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=4.984 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : -0.01241 -0.01934 0.00749 ang. mom. [amu A/ps] : 98665.52267 23142.83918 16604.08186 kin. ener. [Kcal/mol] : 0.20362 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9202.611 E(kin)=5224.512 temperature=300.331 | | Etotal =-14427.123 grad(E)=27.803 E(BOND)=1919.051 E(ANGL)=1614.778 | | E(DIHE)=2871.892 E(IMPR)=452.860 E(VDW )=848.762 E(ELEC)=-22222.671 | | E(HARM)=0.000 E(CDIH)=11.585 E(NCS )=0.000 E(NOE )=76.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9741.965 E(kin)=5196.677 temperature=298.730 | | Etotal =-14938.642 grad(E)=26.790 E(BOND)=1897.560 E(ANGL)=1450.563 | | E(DIHE)=2883.514 E(IMPR)=289.609 E(VDW )=893.707 E(ELEC)=-22433.461 | | E(HARM)=0.000 E(CDIH)=10.342 E(NCS )=0.000 E(NOE )=69.525 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9532.643 E(kin)=5283.642 temperature=303.730 | | Etotal =-14816.285 grad(E)=27.023 E(BOND)=1923.401 E(ANGL)=1514.046 | | E(DIHE)=2884.751 E(IMPR)=308.292 E(VDW )=848.527 E(ELEC)=-22377.178 | | E(HARM)=0.000 E(CDIH)=10.837 E(NCS )=0.000 E(NOE )=71.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.811 E(kin)=45.776 temperature=2.631 | | Etotal =147.582 grad(E)=0.282 E(BOND)=38.175 E(ANGL)=50.666 | | E(DIHE)=5.849 E(IMPR)=34.848 E(VDW )=15.035 E(ELEC)=65.341 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=3.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9876.329 E(kin)=5237.196 temperature=301.060 | | Etotal =-15113.525 grad(E)=26.478 E(BOND)=1916.779 E(ANGL)=1447.826 | | E(DIHE)=2858.300 E(IMPR)=278.980 E(VDW )=844.532 E(ELEC)=-22547.173 | | E(HARM)=0.000 E(CDIH)=12.691 E(NCS )=0.000 E(NOE )=74.541 | | 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)=-9828.169 E(kin)=5235.779 temperature=300.978 | | Etotal =-15063.948 grad(E)=26.656 E(BOND)=1892.529 E(ANGL)=1470.167 | | E(DIHE)=2874.980 E(IMPR)=288.775 E(VDW )=849.643 E(ELEC)=-22520.140 | | E(HARM)=0.000 E(CDIH)=12.312 E(NCS )=0.000 E(NOE )=67.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.969 E(kin)=40.235 temperature=2.313 | | Etotal =49.754 grad(E)=0.202 E(BOND)=37.119 E(ANGL)=27.389 | | E(DIHE)=10.476 E(IMPR)=14.502 E(VDW )=18.266 E(ELEC)=34.364 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=5.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9680.406 E(kin)=5259.710 temperature=302.354 | | Etotal =-14940.116 grad(E)=26.840 E(BOND)=1907.965 E(ANGL)=1492.107 | | E(DIHE)=2879.866 E(IMPR)=298.534 E(VDW )=849.085 E(ELEC)=-22448.659 | | E(HARM)=0.000 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=69.412 | | 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 100 steps ----------------------- | E(kin)+E(total)=193.362 E(kin)=49.294 temperature=2.834 | | Etotal =165.717 grad(E)=0.306 E(BOND)=40.692 E(ANGL)=46.259 | | E(DIHE)=9.790 E(IMPR)=28.418 E(VDW )=16.738 E(ELEC)=88.514 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=4.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9913.008 E(kin)=5266.169 temperature=302.725 | | Etotal =-15179.177 grad(E)=26.650 E(BOND)=1903.695 E(ANGL)=1434.656 | | E(DIHE)=2877.884 E(IMPR)=275.458 E(VDW )=993.615 E(ELEC)=-22744.590 | | E(HARM)=0.000 E(CDIH)=15.463 E(NCS )=0.000 E(NOE )=64.642 | | 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)=-9920.214 E(kin)=5225.016 temperature=300.360 | | Etotal =-15145.231 grad(E)=26.545 E(BOND)=1883.582 E(ANGL)=1456.801 | | E(DIHE)=2862.963 E(IMPR)=285.304 E(VDW )=919.020 E(ELEC)=-22628.702 | | E(HARM)=0.000 E(CDIH)=10.922 E(NCS )=0.000 E(NOE )=64.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.617 E(kin)=44.586 temperature=2.563 | | Etotal =43.236 grad(E)=0.269 E(BOND)=43.031 E(ANGL)=29.834 | | E(DIHE)=7.834 E(IMPR)=10.259 E(VDW )=45.096 E(ELEC)=57.136 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=5.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9760.342 E(kin)=5248.146 temperature=301.689 | | Etotal =-15008.488 grad(E)=26.742 E(BOND)=1899.837 E(ANGL)=1480.338 | | E(DIHE)=2874.231 E(IMPR)=294.124 E(VDW )=872.397 E(ELEC)=-22508.673 | | E(HARM)=0.000 E(CDIH)=11.357 E(NCS )=0.000 E(NOE )=67.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.476 E(kin)=50.498 temperature=2.903 | | Etotal =168.168 grad(E)=0.326 E(BOND)=43.049 E(ANGL)=44.725 | | E(DIHE)=12.159 E(IMPR)=24.746 E(VDW )=44.176 E(ELEC)=116.253 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=5.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9938.391 E(kin)=5223.597 temperature=300.278 | | Etotal =-15161.988 grad(E)=26.690 E(BOND)=1894.254 E(ANGL)=1452.620 | | E(DIHE)=2858.614 E(IMPR)=286.565 E(VDW )=924.704 E(ELEC)=-22660.340 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=70.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9964.732 E(kin)=5220.443 temperature=300.097 | | Etotal =-15185.175 grad(E)=26.522 E(BOND)=1890.978 E(ANGL)=1462.827 | | E(DIHE)=2869.483 E(IMPR)=280.392 E(VDW )=965.129 E(ELEC)=-22732.505 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=67.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.499 E(kin)=35.096 temperature=2.017 | | Etotal =36.827 grad(E)=0.223 E(BOND)=38.850 E(ANGL)=30.235 | | E(DIHE)=6.937 E(IMPR)=12.673 E(VDW )=25.610 E(ELEC)=34.989 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=2.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9811.440 E(kin)=5241.220 temperature=301.291 | | Etotal =-15052.660 grad(E)=26.687 E(BOND)=1897.622 E(ANGL)=1475.960 | | E(DIHE)=2873.044 E(IMPR)=290.691 E(VDW )=895.580 E(ELEC)=-22564.631 | | E(HARM)=0.000 E(CDIH)=11.232 E(NCS )=0.000 E(NOE )=67.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.509 E(kin)=48.625 temperature=2.795 | | Etotal =165.538 grad(E)=0.318 E(BOND)=42.213 E(ANGL)=42.264 | | E(DIHE)=11.276 E(IMPR)=23.125 E(VDW )=56.921 E(ELEC)=140.840 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.01630 -0.03397 0.01779 ang. mom. [amu A/ps] : -86217.95768 206579.69699-201769.46376 kin. ener. [Kcal/mol] : 0.60530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10308.398 E(kin)=4749.016 temperature=272.997 | | Etotal =-15057.414 grad(E)=26.894 E(BOND)=1863.700 E(ANGL)=1496.830 | | E(DIHE)=2858.614 E(IMPR)=377.482 E(VDW )=924.704 E(ELEC)=-22660.340 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=70.540 | | 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 762952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10835.456 E(kin)=4844.140 temperature=278.465 | | Etotal =-15679.596 grad(E)=25.829 E(BOND)=1786.985 E(ANGL)=1396.934 | | E(DIHE)=2877.080 E(IMPR)=263.653 E(VDW )=1051.527 E(ELEC)=-23132.149 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=66.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10633.826 E(kin)=4850.246 temperature=278.816 | | Etotal =-15484.072 grad(E)=25.969 E(BOND)=1815.788 E(ANGL)=1403.850 | | E(DIHE)=2875.589 E(IMPR)=274.307 E(VDW )=970.086 E(ELEC)=-22903.166 | | E(HARM)=0.000 E(CDIH)=12.139 E(NCS )=0.000 E(NOE )=67.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.799 E(kin)=41.291 temperature=2.374 | | Etotal =143.185 grad(E)=0.306 E(BOND)=36.661 E(ANGL)=31.783 | | E(DIHE)=5.062 E(IMPR)=21.620 E(VDW )=46.526 E(ELEC)=156.875 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=3.517 | | 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 764262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11027.622 E(kin)=4767.822 temperature=274.078 | | Etotal =-15795.443 grad(E)=25.614 E(BOND)=1812.475 E(ANGL)=1360.601 | | E(DIHE)=2874.470 E(IMPR)=262.144 E(VDW )=979.012 E(ELEC)=-23159.264 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=61.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10957.562 E(kin)=4805.743 temperature=276.258 | | Etotal =-15763.305 grad(E)=25.517 E(BOND)=1781.039 E(ANGL)=1343.188 | | E(DIHE)=2866.767 E(IMPR)=279.297 E(VDW )=982.934 E(ELEC)=-23094.705 | | E(HARM)=0.000 E(CDIH)=10.628 E(NCS )=0.000 E(NOE )=67.548 | | 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)=46.426 E(kin)=25.645 temperature=1.474 | | Etotal =42.774 grad(E)=0.160 E(BOND)=43.477 E(ANGL)=23.229 | | E(DIHE)=6.175 E(IMPR)=8.549 E(VDW )=27.431 E(ELEC)=41.555 | | E(HARM)=0.000 E(CDIH)=2.852 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 100 steps ----------------------------- | E(kin)+E(total)=-10795.694 E(kin)=4827.995 temperature=277.537 | | Etotal =-15623.688 grad(E)=25.743 E(BOND)=1798.413 E(ANGL)=1373.519 | | E(DIHE)=2871.178 E(IMPR)=276.802 E(VDW )=976.510 E(ELEC)=-22998.936 | | E(HARM)=0.000 E(CDIH)=11.383 E(NCS )=0.000 E(NOE )=67.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.543 E(kin)=40.944 temperature=2.354 | | Etotal =175.096 grad(E)=0.333 E(BOND)=43.807 E(ANGL)=41.169 | | E(DIHE)=7.164 E(IMPR)=16.628 E(VDW )=38.727 E(ELEC)=149.466 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=3.111 | | 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 765823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11068.354 E(kin)=4771.658 temperature=274.298 | | Etotal =-15840.012 grad(E)=25.343 E(BOND)=1732.530 E(ANGL)=1311.340 | | E(DIHE)=2892.849 E(IMPR)=268.743 E(VDW )=1042.381 E(ELEC)=-23158.729 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=62.828 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11052.229 E(kin)=4788.053 temperature=275.241 | | Etotal =-15840.281 grad(E)=25.427 E(BOND)=1778.029 E(ANGL)=1323.160 | | E(DIHE)=2875.316 E(IMPR)=267.939 E(VDW )=1025.578 E(ELEC)=-23189.131 | | E(HARM)=0.000 E(CDIH)=11.720 E(NCS )=0.000 E(NOE )=67.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.881 E(kin)=29.820 temperature=1.714 | | Etotal =35.904 grad(E)=0.132 E(BOND)=39.146 E(ANGL)=32.732 | | E(DIHE)=6.336 E(IMPR)=13.064 E(VDW )=22.718 E(ELEC)=41.860 | | E(HARM)=0.000 E(CDIH)=2.645 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10881.205 E(kin)=4814.681 temperature=276.771 | | Etotal =-15695.886 grad(E)=25.637 E(BOND)=1791.619 E(ANGL)=1356.733 | | E(DIHE)=2872.557 E(IMPR)=273.848 E(VDW )=992.866 E(ELEC)=-23062.334 | | E(HARM)=0.000 E(CDIH)=11.496 E(NCS )=0.000 E(NOE )=67.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.419 E(kin)=42.054 temperature=2.417 | | Etotal =176.900 grad(E)=0.319 E(BOND)=43.387 E(ANGL)=45.283 | | E(DIHE)=7.170 E(IMPR)=16.083 E(VDW )=41.315 E(ELEC)=153.350 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=3.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11066.190 E(kin)=4778.197 temperature=274.674 | | Etotal =-15844.388 grad(E)=25.692 E(BOND)=1769.570 E(ANGL)=1331.778 | | E(DIHE)=2871.876 E(IMPR)=261.194 E(VDW )=1108.841 E(ELEC)=-23252.137 | | E(HARM)=0.000 E(CDIH)=10.920 E(NCS )=0.000 E(NOE )=53.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11060.709 E(kin)=4784.632 temperature=275.044 | | Etotal =-15845.341 grad(E)=25.449 E(BOND)=1776.561 E(ANGL)=1336.725 | | E(DIHE)=2881.803 E(IMPR)=278.970 E(VDW )=1038.757 E(ELEC)=-23236.498 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=68.226 | | 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)=7.859 E(kin)=20.403 temperature=1.173 | | Etotal =21.545 grad(E)=0.165 E(BOND)=37.060 E(ANGL)=21.374 | | E(DIHE)=6.667 E(IMPR)=11.424 E(VDW )=24.034 E(ELEC)=45.184 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=5.703 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10926.081 E(kin)=4807.168 temperature=276.340 | | Etotal =-15733.250 grad(E)=25.590 E(BOND)=1787.854 E(ANGL)=1351.731 | | E(DIHE)=2874.869 E(IMPR)=275.128 E(VDW )=1004.339 E(ELEC)=-23105.875 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=67.554 | | 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 200 steps ----------------------- | E(kin)+E(total)=194.177 E(kin)=39.997 temperature=2.299 | | Etotal =166.657 grad(E)=0.300 E(BOND)=42.400 E(ANGL)=41.560 | | E(DIHE)=8.105 E(IMPR)=15.217 E(VDW )=42.656 E(ELEC)=154.386 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=4.498 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.03361 0.02386 0.01291 ang. mom. [amu A/ps] : 91065.55525 -82138.84349-158480.63932 kin. ener. [Kcal/mol] : 0.65051 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11341.332 E(kin)=4403.536 temperature=253.137 | | Etotal =-15744.867 grad(E)=26.043 E(BOND)=1739.455 E(ANGL)=1375.639 | | E(DIHE)=2871.876 E(IMPR)=346.968 E(VDW )=1108.841 E(ELEC)=-23252.137 | | E(HARM)=0.000 E(CDIH)=10.920 E(NCS )=0.000 E(NOE )=53.570 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11922.413 E(kin)=4406.455 temperature=253.305 | | Etotal =-16328.868 grad(E)=24.440 E(BOND)=1609.796 E(ANGL)=1223.826 | | E(DIHE)=2860.367 E(IMPR)=258.787 E(VDW )=1111.318 E(ELEC)=-23474.071 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=72.977 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11703.807 E(kin)=4419.272 temperature=254.041 | | Etotal =-16123.080 grad(E)=25.056 E(BOND)=1723.410 E(ANGL)=1265.752 | | E(DIHE)=2875.279 E(IMPR)=265.132 E(VDW )=1080.417 E(ELEC)=-23413.868 | | E(HARM)=0.000 E(CDIH)=9.684 E(NCS )=0.000 E(NOE )=71.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.310 E(kin)=40.560 temperature=2.332 | | Etotal =142.498 grad(E)=0.289 E(BOND)=43.211 E(ANGL)=34.888 | | E(DIHE)=12.642 E(IMPR)=18.930 E(VDW )=41.007 E(ELEC)=108.009 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=6.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12036.765 E(kin)=4374.235 temperature=251.452 | | Etotal =-16410.999 grad(E)=24.337 E(BOND)=1671.010 E(ANGL)=1209.844 | | E(DIHE)=2869.340 E(IMPR)=256.639 E(VDW )=1072.831 E(ELEC)=-23565.675 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=62.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11990.571 E(kin)=4362.250 temperature=250.764 | | Etotal =-16352.821 grad(E)=24.647 E(BOND)=1692.678 E(ANGL)=1213.821 | | E(DIHE)=2866.826 E(IMPR)=254.867 E(VDW )=1083.395 E(ELEC)=-23544.920 | | E(HARM)=0.000 E(CDIH)=10.672 E(NCS )=0.000 E(NOE )=69.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.499 E(kin)=29.323 temperature=1.686 | | Etotal =44.246 grad(E)=0.160 E(BOND)=28.552 E(ANGL)=28.065 | | E(DIHE)=7.239 E(IMPR)=11.116 E(VDW )=19.665 E(ELEC)=41.479 | | E(HARM)=0.000 E(CDIH)=1.758 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11847.189 E(kin)=4390.761 temperature=252.403 | | Etotal =-16237.950 grad(E)=24.852 E(BOND)=1708.044 E(ANGL)=1239.787 | | E(DIHE)=2871.053 E(IMPR)=259.999 E(VDW )=1081.906 E(ELEC)=-23479.394 | | E(HARM)=0.000 E(CDIH)=10.178 E(NCS )=0.000 E(NOE )=70.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.215 E(kin)=45.446 temperature=2.612 | | Etotal =155.971 grad(E)=0.310 E(BOND)=39.715 E(ANGL)=40.947 | | E(DIHE)=11.134 E(IMPR)=16.349 E(VDW )=32.192 E(ELEC)=104.818 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=6.917 | | 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 770706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12023.266 E(kin)=4346.953 temperature=249.884 | | Etotal =-16370.219 grad(E)=24.389 E(BOND)=1668.919 E(ANGL)=1264.113 | | E(DIHE)=2863.136 E(IMPR)=235.336 E(VDW )=1016.349 E(ELEC)=-23494.483 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=64.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12040.853 E(kin)=4346.573 temperature=249.862 | | Etotal =-16387.427 grad(E)=24.562 E(BOND)=1682.970 E(ANGL)=1218.276 | | E(DIHE)=2859.651 E(IMPR)=253.734 E(VDW )=1057.234 E(ELEC)=-23534.776 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=64.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.270 E(kin)=21.263 temperature=1.222 | | Etotal =25.157 grad(E)=0.159 E(BOND)=36.735 E(ANGL)=20.832 | | E(DIHE)=6.846 E(IMPR)=11.481 E(VDW )=24.251 E(ELEC)=55.962 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11911.744 E(kin)=4376.032 temperature=251.556 | | Etotal =-16287.776 grad(E)=24.755 E(BOND)=1699.686 E(ANGL)=1232.616 | | E(DIHE)=2867.252 E(IMPR)=257.911 E(VDW )=1073.682 E(ELEC)=-23497.854 | | E(HARM)=0.000 E(CDIH)=10.471 E(NCS )=0.000 E(NOE )=68.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.615 E(kin)=44.289 temperature=2.546 | | Etotal =146.267 grad(E)=0.302 E(BOND)=40.510 E(ANGL)=36.949 | | E(DIHE)=11.277 E(IMPR)=15.194 E(VDW )=31.972 E(ELEC)=95.132 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=6.770 | | 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 772779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12051.818 E(kin)=4307.379 temperature=247.609 | | Etotal =-16359.197 grad(E)=24.616 E(BOND)=1684.221 E(ANGL)=1265.543 | | E(DIHE)=2846.756 E(IMPR)=256.047 E(VDW )=1070.102 E(ELEC)=-23560.967 | | E(HARM)=0.000 E(CDIH)=14.207 E(NCS )=0.000 E(NOE )=64.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12040.719 E(kin)=4352.590 temperature=250.208 | | Etotal =-16393.309 grad(E)=24.533 E(BOND)=1683.429 E(ANGL)=1225.997 | | E(DIHE)=2856.500 E(IMPR)=253.756 E(VDW )=1042.618 E(ELEC)=-23533.091 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=66.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.376 E(kin)=21.889 temperature=1.258 | | Etotal =21.988 grad(E)=0.119 E(BOND)=35.880 E(ANGL)=27.185 | | E(DIHE)=6.572 E(IMPR)=8.320 E(VDW )=23.963 E(ELEC)=43.176 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=5.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11943.988 E(kin)=4370.171 temperature=251.219 | | Etotal =-16314.159 grad(E)=24.700 E(BOND)=1695.622 E(ANGL)=1230.961 | | E(DIHE)=2864.564 E(IMPR)=256.872 E(VDW )=1065.916 E(ELEC)=-23506.663 | | E(HARM)=0.000 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=67.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.389 E(kin)=41.158 temperature=2.366 | | Etotal =135.110 grad(E)=0.285 E(BOND)=40.027 E(ANGL)=34.884 | | E(DIHE)=11.307 E(IMPR)=13.917 E(VDW )=33.032 E(ELEC)=86.524 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=6.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : -0.02076 -0.00535 -0.00831 ang. mom. [amu A/ps] : 199442.43523 -42903.64088 147966.78586 kin. ener. [Kcal/mol] : 0.18439 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12382.432 E(kin)=3880.409 temperature=223.065 | | Etotal =-16262.842 grad(E)=25.213 E(BOND)=1656.688 E(ANGL)=1306.623 | | E(DIHE)=2846.756 E(IMPR)=338.856 E(VDW )=1070.102 E(ELEC)=-23560.967 | | E(HARM)=0.000 E(CDIH)=14.207 E(NCS )=0.000 E(NOE )=64.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12960.584 E(kin)=3952.725 temperature=227.222 | | Etotal =-16913.309 grad(E)=23.542 E(BOND)=1568.047 E(ANGL)=1119.941 | | E(DIHE)=2866.352 E(IMPR)=239.921 E(VDW )=1072.286 E(ELEC)=-23847.313 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=57.411 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12706.801 E(kin)=3985.566 temperature=229.110 | | Etotal =-16692.367 grad(E)=24.000 E(BOND)=1618.252 E(ANGL)=1157.548 | | E(DIHE)=2858.044 E(IMPR)=250.902 E(VDW )=1039.966 E(ELEC)=-23695.142 | | E(HARM)=0.000 E(CDIH)=10.075 E(NCS )=0.000 E(NOE )=67.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.990 E(kin)=30.227 temperature=1.738 | | Etotal =159.523 grad(E)=0.311 E(BOND)=38.296 E(ANGL)=39.955 | | E(DIHE)=9.465 E(IMPR)=14.495 E(VDW )=25.120 E(ELEC)=118.681 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=6.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13108.140 E(kin)=3892.872 temperature=223.781 | | Etotal =-17001.012 grad(E)=23.405 E(BOND)=1598.516 E(ANGL)=1120.415 | | E(DIHE)=2869.130 E(IMPR)=229.484 E(VDW )=1175.471 E(ELEC)=-24063.259 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=61.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13011.923 E(kin)=3930.367 temperature=225.937 | | Etotal =-16942.290 grad(E)=23.514 E(BOND)=1593.505 E(ANGL)=1133.410 | | E(DIHE)=2869.402 E(IMPR)=241.039 E(VDW )=1104.546 E(ELEC)=-23960.590 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=66.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.844 E(kin)=28.899 temperature=1.661 | | Etotal =65.830 grad(E)=0.211 E(BOND)=35.740 E(ANGL)=19.094 | | E(DIHE)=4.485 E(IMPR)=11.908 E(VDW )=19.893 E(ELEC)=69.217 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=4.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12859.362 E(kin)=3957.967 temperature=227.523 | | Etotal =-16817.328 grad(E)=23.757 E(BOND)=1605.878 E(ANGL)=1145.479 | | E(DIHE)=2863.723 E(IMPR)=245.970 E(VDW )=1072.256 E(ELEC)=-23827.866 | | E(HARM)=0.000 E(CDIH)=10.229 E(NCS )=0.000 E(NOE )=67.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.651 E(kin)=40.449 temperature=2.325 | | Etotal =174.659 grad(E)=0.360 E(BOND)=39.052 E(ANGL)=33.558 | | E(DIHE)=9.333 E(IMPR)=14.151 E(VDW )=39.447 E(ELEC)=164.480 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13106.953 E(kin)=3958.248 temperature=227.540 | | Etotal =-17065.201 grad(E)=23.274 E(BOND)=1556.977 E(ANGL)=1115.836 | | E(DIHE)=2858.379 E(IMPR)=211.931 E(VDW )=1179.156 E(ELEC)=-24064.935 | | E(HARM)=0.000 E(CDIH)=10.730 E(NCS )=0.000 E(NOE )=66.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13096.541 E(kin)=3915.916 temperature=225.106 | | Etotal =-17012.458 grad(E)=23.365 E(BOND)=1596.222 E(ANGL)=1123.780 | | E(DIHE)=2862.552 E(IMPR)=229.298 E(VDW )=1205.308 E(ELEC)=-24111.440 | | E(HARM)=0.000 E(CDIH)=10.301 E(NCS )=0.000 E(NOE )=71.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.714 E(kin)=23.008 temperature=1.323 | | Etotal =23.951 grad(E)=0.154 E(BOND)=32.258 E(ANGL)=17.344 | | E(DIHE)=7.182 E(IMPR)=9.686 E(VDW )=21.730 E(ELEC)=34.172 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=3.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12938.422 E(kin)=3943.950 temperature=226.718 | | Etotal =-16882.371 grad(E)=23.627 E(BOND)=1602.659 E(ANGL)=1138.246 | | E(DIHE)=2863.333 E(IMPR)=240.413 E(VDW )=1116.607 E(ELEC)=-23922.391 | | E(HARM)=0.000 E(CDIH)=10.253 E(NCS )=0.000 E(NOE )=68.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.737 E(kin)=40.745 temperature=2.342 | | Etotal =170.263 grad(E)=0.358 E(BOND)=37.206 E(ANGL)=30.914 | | E(DIHE)=8.693 E(IMPR)=15.052 E(VDW )=71.615 E(ELEC)=190.512 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13142.942 E(kin)=3918.384 temperature=225.248 | | Etotal =-17061.326 grad(E)=23.048 E(BOND)=1595.679 E(ANGL)=1143.329 | | E(DIHE)=2856.509 E(IMPR)=232.865 E(VDW )=1228.276 E(ELEC)=-24190.167 | | E(HARM)=0.000 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=61.356 | | 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)=-13145.606 E(kin)=3916.781 temperature=225.156 | | Etotal =-17062.387 grad(E)=23.270 E(BOND)=1586.285 E(ANGL)=1126.561 | | E(DIHE)=2858.385 E(IMPR)=234.346 E(VDW )=1193.898 E(ELEC)=-24135.921 | | E(HARM)=0.000 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=63.572 | | 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)=15.814 E(kin)=23.614 temperature=1.357 | | Etotal =25.177 grad(E)=0.172 E(BOND)=32.695 E(ANGL)=19.766 | | E(DIHE)=3.869 E(IMPR)=10.880 E(VDW )=34.709 E(ELEC)=42.471 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=6.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12990.218 E(kin)=3937.157 temperature=226.327 | | Etotal =-16927.375 grad(E)=23.538 E(BOND)=1598.566 E(ANGL)=1135.325 | | E(DIHE)=2862.096 E(IMPR)=238.896 E(VDW )=1135.929 E(ELEC)=-23975.773 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=67.275 | | 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 200 steps ----------------------- | E(kin)+E(total)=193.484 E(kin)=39.025 temperature=2.243 | | Etotal =167.262 grad(E)=0.357 E(BOND)=36.820 E(ANGL)=28.983 | | E(DIHE)=8.063 E(IMPR)=14.367 E(VDW )=72.580 E(ELEC)=190.319 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=6.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : -0.02352 -0.01337 0.00784 ang. mom. [amu A/ps] : 98161.37910 93656.69119 -28179.48793 kin. ener. [Kcal/mol] : 0.27660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13559.980 E(kin)=3466.657 temperature=199.280 | | Etotal =-17026.636 grad(E)=23.154 E(BOND)=1571.375 E(ANGL)=1182.209 | | E(DIHE)=2856.509 E(IMPR)=252.978 E(VDW )=1228.276 E(ELEC)=-24190.167 | | E(HARM)=0.000 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=61.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13991.977 E(kin)=3518.576 temperature=202.265 | | Etotal =-17510.552 grad(E)=22.038 E(BOND)=1506.005 E(ANGL)=1017.807 | | E(DIHE)=2853.979 E(IMPR)=213.617 E(VDW )=1208.235 E(ELEC)=-24380.992 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=62.547 | | 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)=-13818.697 E(kin)=3532.823 temperature=203.084 | | Etotal =-17351.519 grad(E)=22.490 E(BOND)=1510.267 E(ANGL)=1047.175 | | E(DIHE)=2866.460 E(IMPR)=220.178 E(VDW )=1172.692 E(ELEC)=-24242.841 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=65.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.824 E(kin)=32.933 temperature=1.893 | | Etotal =107.664 grad(E)=0.263 E(BOND)=40.148 E(ANGL)=34.045 | | E(DIHE)=7.493 E(IMPR)=7.739 E(VDW )=23.260 E(ELEC)=69.020 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14008.331 E(kin)=3488.290 temperature=200.524 | | Etotal =-17496.621 grad(E)=22.028 E(BOND)=1515.037 E(ANGL)=1061.617 | | E(DIHE)=2856.017 E(IMPR)=222.483 E(VDW )=1272.077 E(ELEC)=-24492.206 | | E(HARM)=0.000 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=59.991 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14025.481 E(kin)=3480.320 temperature=200.066 | | Etotal =-17505.801 grad(E)=22.154 E(BOND)=1494.885 E(ANGL)=1025.146 | | E(DIHE)=2854.165 E(IMPR)=213.842 E(VDW )=1246.032 E(ELEC)=-24415.890 | | E(HARM)=0.000 E(CDIH)=11.661 E(NCS )=0.000 E(NOE )=64.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.022 E(kin)=21.455 temperature=1.233 | | Etotal =23.298 grad(E)=0.145 E(BOND)=32.192 E(ANGL)=18.849 | | E(DIHE)=3.469 E(IMPR)=6.676 E(VDW )=23.799 E(ELEC)=30.709 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=4.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13922.089 E(kin)=3506.571 temperature=201.575 | | Etotal =-17428.660 grad(E)=22.322 E(BOND)=1502.576 E(ANGL)=1036.160 | | E(DIHE)=2860.312 E(IMPR)=217.010 E(VDW )=1209.362 E(ELEC)=-24329.365 | | E(HARM)=0.000 E(CDIH)=10.124 E(NCS )=0.000 E(NOE )=65.161 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.763 E(kin)=38.231 temperature=2.198 | | Etotal =109.626 grad(E)=0.271 E(BOND)=37.192 E(ANGL)=29.639 | | E(DIHE)=8.478 E(IMPR)=7.891 E(VDW )=43.571 E(ELEC)=101.685 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=4.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14114.834 E(kin)=3502.223 temperature=201.325 | | Etotal =-17617.057 grad(E)=22.021 E(BOND)=1487.131 E(ANGL)=1006.644 | | E(DIHE)=2865.309 E(IMPR)=233.999 E(VDW )=1133.140 E(ELEC)=-24414.742 | | E(HARM)=0.000 E(CDIH)=8.715 E(NCS )=0.000 E(NOE )=62.747 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14072.373 E(kin)=3493.120 temperature=200.802 | | Etotal =-17565.492 grad(E)=22.082 E(BOND)=1481.125 E(ANGL)=1019.568 | | E(DIHE)=2855.137 E(IMPR)=213.897 E(VDW )=1177.693 E(ELEC)=-24388.492 | | E(HARM)=0.000 E(CDIH)=11.035 E(NCS )=0.000 E(NOE )=64.546 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.002 E(kin)=20.487 temperature=1.178 | | Etotal =29.522 grad(E)=0.121 E(BOND)=30.856 E(ANGL)=16.480 | | E(DIHE)=6.360 E(IMPR)=7.534 E(VDW )=50.156 E(ELEC)=52.051 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=3.771 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13972.184 E(kin)=3502.087 temperature=201.317 | | Etotal =-17474.271 grad(E)=22.242 E(BOND)=1495.426 E(ANGL)=1030.630 | | E(DIHE)=2858.587 E(IMPR)=215.972 E(VDW )=1198.806 E(ELEC)=-24349.074 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=64.956 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.299 E(kin)=33.978 temperature=1.953 | | Etotal =111.638 grad(E)=0.258 E(BOND)=36.631 E(ANGL)=27.155 | | E(DIHE)=8.207 E(IMPR)=7.911 E(VDW )=48.239 E(ELEC)=92.592 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=3.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14098.248 E(kin)=3489.062 temperature=200.568 | | Etotal =-17587.310 grad(E)=22.152 E(BOND)=1514.091 E(ANGL)=1025.235 | | E(DIHE)=2850.583 E(IMPR)=233.370 E(VDW )=1294.442 E(ELEC)=-24573.847 | | E(HARM)=0.000 E(CDIH)=10.307 E(NCS )=0.000 E(NOE )=58.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14110.932 E(kin)=3477.132 temperature=199.883 | | Etotal =-17588.065 grad(E)=22.022 E(BOND)=1475.461 E(ANGL)=1020.875 | | E(DIHE)=2856.371 E(IMPR)=223.946 E(VDW )=1188.306 E(ELEC)=-24428.319 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=67.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.042 E(kin)=19.015 temperature=1.093 | | Etotal =19.313 grad(E)=0.118 E(BOND)=27.098 E(ANGL)=18.371 | | E(DIHE)=7.572 E(IMPR)=8.518 E(VDW )=50.217 E(ELEC)=53.149 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=6.861 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14006.871 E(kin)=3495.849 temperature=200.959 | | Etotal =-17502.719 grad(E)=22.187 E(BOND)=1490.434 E(ANGL)=1028.191 | | E(DIHE)=2858.033 E(IMPR)=217.966 E(VDW )=1196.181 E(ELEC)=-24368.886 | | E(HARM)=0.000 E(CDIH)=9.893 E(NCS )=0.000 E(NOE )=65.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.217 E(kin)=32.757 temperature=1.883 | | Etotal =108.943 grad(E)=0.250 E(BOND)=35.562 E(ANGL)=25.598 | | E(DIHE)=8.110 E(IMPR)=8.775 E(VDW )=48.953 E(ELEC)=91.179 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=4.944 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.03285 0.01303 0.01863 ang. mom. [amu A/ps] : -77612.92874 89895.13429 -82470.93522 kin. ener. [Kcal/mol] : 0.55657 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14529.779 E(kin)=3034.941 temperature=174.463 | | Etotal =-17564.720 grad(E)=22.201 E(BOND)=1491.557 E(ANGL)=1060.930 | | E(DIHE)=2850.583 E(IMPR)=242.799 E(VDW )=1294.442 E(ELEC)=-24573.847 | | E(HARM)=0.000 E(CDIH)=10.307 E(NCS )=0.000 E(NOE )=58.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15006.364 E(kin)=3093.827 temperature=177.848 | | Etotal =-18100.191 grad(E)=20.961 E(BOND)=1423.396 E(ANGL)=905.403 | | E(DIHE)=2857.282 E(IMPR)=198.378 E(VDW )=1249.595 E(ELEC)=-24801.472 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=61.192 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14819.705 E(kin)=3103.586 temperature=178.409 | | Etotal =-17923.291 grad(E)=21.403 E(BOND)=1420.058 E(ANGL)=957.846 | | E(DIHE)=2851.411 E(IMPR)=207.039 E(VDW )=1231.500 E(ELEC)=-24664.961 | | E(HARM)=0.000 E(CDIH)=8.197 E(NCS )=0.000 E(NOE )=65.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.153 E(kin)=32.677 temperature=1.878 | | Etotal =135.409 grad(E)=0.280 E(BOND)=33.029 E(ANGL)=34.398 | | E(DIHE)=4.369 E(IMPR)=9.432 E(VDW )=29.136 E(ELEC)=78.156 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=7.385 | | 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 786423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15118.633 E(kin)=3056.133 temperature=175.682 | | Etotal =-18174.766 grad(E)=20.825 E(BOND)=1434.917 E(ANGL)=891.772 | | E(DIHE)=2859.948 E(IMPR)=202.410 E(VDW )=1364.936 E(ELEC)=-24997.723 | | E(HARM)=0.000 E(CDIH)=7.232 E(NCS )=0.000 E(NOE )=61.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15058.681 E(kin)=3056.978 temperature=175.730 | | Etotal =-18115.659 grad(E)=21.057 E(BOND)=1397.183 E(ANGL)=927.858 | | E(DIHE)=2855.261 E(IMPR)=203.160 E(VDW )=1307.625 E(ELEC)=-24876.371 | | E(HARM)=0.000 E(CDIH)=9.979 E(NCS )=0.000 E(NOE )=59.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.271 E(kin)=15.582 temperature=0.896 | | Etotal =42.660 grad(E)=0.203 E(BOND)=33.348 E(ANGL)=20.274 | | E(DIHE)=5.802 E(IMPR)=8.836 E(VDW )=47.806 E(ELEC)=80.261 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=3.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14939.193 E(kin)=3080.282 temperature=177.070 | | Etotal =-18019.475 grad(E)=21.230 E(BOND)=1408.621 E(ANGL)=942.852 | | E(DIHE)=2853.336 E(IMPR)=205.100 E(VDW )=1269.563 E(ELEC)=-24770.666 | | E(HARM)=0.000 E(CDIH)=9.088 E(NCS )=0.000 E(NOE )=62.632 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.342 E(kin)=34.617 temperature=1.990 | | Etotal =139.029 grad(E)=0.300 E(BOND)=35.104 E(ANGL)=31.968 | | E(DIHE)=5.484 E(IMPR)=9.343 E(VDW )=54.917 E(ELEC)=132.093 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=6.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15165.185 E(kin)=3065.813 temperature=176.238 | | Etotal =-18230.998 grad(E)=20.759 E(BOND)=1424.263 E(ANGL)=888.717 | | E(DIHE)=2862.656 E(IMPR)=204.699 E(VDW )=1423.291 E(ELEC)=-25112.763 | | E(HARM)=0.000 E(CDIH)=14.848 E(NCS )=0.000 E(NOE )=63.293 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15137.343 E(kin)=3050.022 temperature=175.330 | | Etotal =-18187.365 grad(E)=20.928 E(BOND)=1389.672 E(ANGL)=909.075 | | E(DIHE)=2860.054 E(IMPR)=197.669 E(VDW )=1392.676 E(ELEC)=-25011.627 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=65.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.213 E(kin)=18.887 temperature=1.086 | | Etotal =25.463 grad(E)=0.186 E(BOND)=33.728 E(ANGL)=14.468 | | E(DIHE)=5.241 E(IMPR)=6.812 E(VDW )=15.003 E(ELEC)=48.598 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=6.967 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15005.243 E(kin)=3070.195 temperature=176.490 | | Etotal =-18075.438 grad(E)=21.129 E(BOND)=1402.304 E(ANGL)=931.593 | | E(DIHE)=2855.575 E(IMPR)=202.623 E(VDW )=1310.601 E(ELEC)=-24850.986 | | E(HARM)=0.000 E(CDIH)=9.207 E(NCS )=0.000 E(NOE )=63.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.763 E(kin)=33.486 temperature=1.925 | | Etotal =139.162 grad(E)=0.303 E(BOND)=35.784 E(ANGL)=31.695 | | E(DIHE)=6.264 E(IMPR)=9.270 E(VDW )=73.850 E(ELEC)=159.130 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=6.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15178.820 E(kin)=3044.999 temperature=175.041 | | Etotal =-18223.819 grad(E)=20.817 E(BOND)=1398.161 E(ANGL)=931.303 | | E(DIHE)=2859.826 E(IMPR)=207.545 E(VDW )=1484.242 E(ELEC)=-25175.445 | | E(HARM)=0.000 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=62.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15200.066 E(kin)=3045.811 temperature=175.088 | | Etotal =-18245.877 grad(E)=20.809 E(BOND)=1384.546 E(ANGL)=907.296 | | E(DIHE)=2862.452 E(IMPR)=200.095 E(VDW )=1448.584 E(ELEC)=-25118.662 | | E(HARM)=0.000 E(CDIH)=10.020 E(NCS )=0.000 E(NOE )=59.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.321 E(kin)=20.879 temperature=1.200 | | Etotal =22.858 grad(E)=0.170 E(BOND)=32.879 E(ANGL)=14.907 | | E(DIHE)=3.686 E(IMPR)=6.578 E(VDW )=31.908 E(ELEC)=39.426 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=5.825 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15053.949 E(kin)=3064.099 temperature=176.139 | | Etotal =-18118.048 grad(E)=21.049 E(BOND)=1397.865 E(ANGL)=925.519 | | E(DIHE)=2857.294 E(IMPR)=201.991 E(VDW )=1345.097 E(ELEC)=-24917.905 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=62.682 | | 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 200 steps ----------------------- | E(kin)+E(total)=165.194 E(kin)=32.580 temperature=1.873 | | Etotal =141.781 grad(E)=0.309 E(BOND)=35.914 E(ANGL)=30.326 | | E(DIHE)=6.457 E(IMPR)=8.744 E(VDW )=88.965 E(ELEC)=181.149 | | E(HARM)=0.000 E(CDIH)=2.061 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00237 0.02451 0.00391 ang. mom. [amu A/ps] : -70089.09740 266393.45936 123310.40116 kin. ener. [Kcal/mol] : 0.21686 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15508.100 E(kin)=2684.012 temperature=154.290 | | Etotal =-18192.111 grad(E)=20.954 E(BOND)=1388.277 E(ANGL)=965.021 | | E(DIHE)=2859.826 E(IMPR)=215.418 E(VDW )=1484.242 E(ELEC)=-25175.445 | | E(HARM)=0.000 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=62.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16079.814 E(kin)=2623.634 temperature=150.819 | | Etotal =-18703.448 grad(E)=19.487 E(BOND)=1318.319 E(ANGL)=818.271 | | E(DIHE)=2857.750 E(IMPR)=187.917 E(VDW )=1409.925 E(ELEC)=-25369.275 | | E(HARM)=0.000 E(CDIH)=11.547 E(NCS )=0.000 E(NOE )=62.099 | | 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)=-15874.320 E(kin)=2677.802 temperature=153.933 | | Etotal =-18552.123 grad(E)=19.830 E(BOND)=1322.334 E(ANGL)=853.852 | | E(DIHE)=2858.793 E(IMPR)=196.562 E(VDW )=1436.365 E(ELEC)=-25289.906 | | E(HARM)=0.000 E(CDIH)=9.285 E(NCS )=0.000 E(NOE )=60.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.468 E(kin)=40.054 temperature=2.302 | | Etotal =132.351 grad(E)=0.329 E(BOND)=26.806 E(ANGL)=32.981 | | E(DIHE)=3.755 E(IMPR)=7.426 E(VDW )=18.902 E(ELEC)=73.964 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=1.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16106.884 E(kin)=2626.477 temperature=150.983 | | Etotal =-18733.361 grad(E)=19.420 E(BOND)=1318.594 E(ANGL)=794.928 | | E(DIHE)=2858.465 E(IMPR)=188.944 E(VDW )=1417.089 E(ELEC)=-25383.505 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=62.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16093.175 E(kin)=2612.726 temperature=150.192 | | Etotal =-18705.901 grad(E)=19.442 E(BOND)=1291.546 E(ANGL)=817.957 | | E(DIHE)=2862.431 E(IMPR)=184.574 E(VDW )=1425.757 E(ELEC)=-25359.032 | | E(HARM)=0.000 E(CDIH)=9.530 E(NCS )=0.000 E(NOE )=61.335 | | 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)=7.563 E(kin)=10.036 temperature=0.577 | | Etotal =13.394 grad(E)=0.150 E(BOND)=21.299 E(ANGL)=10.385 | | E(DIHE)=4.508 E(IMPR)=7.920 E(VDW )=8.847 E(ELEC)=19.465 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15983.748 E(kin)=2645.264 temperature=152.063 | | Etotal =-18629.012 grad(E)=19.636 E(BOND)=1306.940 E(ANGL)=835.905 | | E(DIHE)=2860.612 E(IMPR)=190.568 E(VDW )=1431.061 E(ELEC)=-25324.469 | | E(HARM)=0.000 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=60.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.290 E(kin)=43.718 temperature=2.513 | | Etotal =121.491 grad(E)=0.321 E(BOND)=28.689 E(ANGL)=30.330 | | E(DIHE)=4.530 E(IMPR)=9.740 E(VDW )=15.681 E(ELEC)=64.182 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16105.065 E(kin)=2633.536 temperature=151.389 | | Etotal =-18738.601 grad(E)=19.271 E(BOND)=1321.392 E(ANGL)=805.552 | | E(DIHE)=2865.896 E(IMPR)=169.891 E(VDW )=1418.215 E(ELEC)=-25396.354 | | E(HARM)=0.000 E(CDIH)=9.049 E(NCS )=0.000 E(NOE )=67.759 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16116.292 E(kin)=2609.138 temperature=149.986 | | Etotal =-18725.430 grad(E)=19.403 E(BOND)=1292.644 E(ANGL)=816.229 | | E(DIHE)=2858.696 E(IMPR)=185.092 E(VDW )=1430.585 E(ELEC)=-25379.271 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=61.297 | | 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)=8.052 E(kin)=13.213 temperature=0.760 | | Etotal =15.087 grad(E)=0.161 E(BOND)=27.337 E(ANGL)=13.322 | | E(DIHE)=4.207 E(IMPR)=6.574 E(VDW )=12.505 E(ELEC)=18.997 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=3.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16027.929 E(kin)=2633.222 temperature=151.371 | | Etotal =-18661.151 grad(E)=19.558 E(BOND)=1302.174 E(ANGL)=829.346 | | E(DIHE)=2859.973 E(IMPR)=188.743 E(VDW )=1430.902 E(ELEC)=-25342.737 | | E(HARM)=0.000 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=61.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.100 E(kin)=40.279 temperature=2.315 | | Etotal =109.461 grad(E)=0.299 E(BOND)=29.038 E(ANGL)=27.540 | | E(DIHE)=4.516 E(IMPR)=9.182 E(VDW )=14.701 E(ELEC)=59.447 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16149.485 E(kin)=2583.084 temperature=148.488 | | Etotal =-18732.568 grad(E)=19.560 E(BOND)=1327.561 E(ANGL)=854.899 | | E(DIHE)=2850.613 E(IMPR)=182.498 E(VDW )=1509.737 E(ELEC)=-25529.738 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=64.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16138.769 E(kin)=2613.995 temperature=150.265 | | Etotal =-18752.764 grad(E)=19.344 E(BOND)=1300.993 E(ANGL)=824.764 | | E(DIHE)=2860.302 E(IMPR)=179.471 E(VDW )=1472.494 E(ELEC)=-25457.082 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=58.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.229 E(kin)=15.657 temperature=0.900 | | Etotal =18.155 grad(E)=0.160 E(BOND)=25.872 E(ANGL)=13.470 | | E(DIHE)=4.665 E(IMPR)=5.400 E(VDW )=31.672 E(ELEC)=55.451 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=4.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16055.639 E(kin)=2628.415 temperature=151.094 | | Etotal =-18684.054 grad(E)=19.505 E(BOND)=1301.879 E(ANGL)=828.201 | | E(DIHE)=2860.056 E(IMPR)=186.425 E(VDW )=1441.300 E(ELEC)=-25371.323 | | E(HARM)=0.000 E(CDIH)=9.095 E(NCS )=0.000 E(NOE )=60.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.730 E(kin)=36.707 temperature=2.110 | | Etotal =103.162 grad(E)=0.287 E(BOND)=28.285 E(ANGL)=24.863 | | E(DIHE)=4.556 E(IMPR)=9.308 E(VDW )=27.151 E(ELEC)=76.620 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=4.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.01108 -0.02344 0.02709 ang. mom. [amu A/ps] : 76077.92396 95956.94109 1145.08225 kin. ener. [Kcal/mol] : 0.49043 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16519.496 E(kin)=2173.087 temperature=124.920 | | Etotal =-18692.584 grad(E)=19.773 E(BOND)=1327.561 E(ANGL)=887.416 | | E(DIHE)=2850.613 E(IMPR)=189.965 E(VDW )=1509.737 E(ELEC)=-25529.738 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=64.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17010.649 E(kin)=2199.654 temperature=126.447 | | Etotal =-19210.303 grad(E)=17.926 E(BOND)=1227.378 E(ANGL)=730.485 | | E(DIHE)=2852.566 E(IMPR)=160.693 E(VDW )=1416.395 E(ELEC)=-25667.852 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=63.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16836.534 E(kin)=2234.187 temperature=128.432 | | Etotal =-19070.721 grad(E)=18.316 E(BOND)=1225.076 E(ANGL)=761.601 | | E(DIHE)=2854.153 E(IMPR)=165.680 E(VDW )=1425.773 E(ELEC)=-25570.674 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=60.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.580 E(kin)=37.876 temperature=2.177 | | Etotal =123.584 grad(E)=0.366 E(BOND)=38.375 E(ANGL)=37.817 | | E(DIHE)=4.843 E(IMPR)=8.960 E(VDW )=27.752 E(ELEC)=45.139 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=2.878 | | 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 796773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17118.851 E(kin)=2187.036 temperature=125.722 | | Etotal =-19305.887 grad(E)=17.588 E(BOND)=1219.413 E(ANGL)=701.280 | | E(DIHE)=2853.026 E(IMPR)=158.709 E(VDW )=1518.447 E(ELEC)=-25833.750 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=69.303 | | 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)=-17069.780 E(kin)=2187.348 temperature=125.740 | | Etotal =-19257.129 grad(E)=17.854 E(BOND)=1202.438 E(ANGL)=715.775 | | E(DIHE)=2848.475 E(IMPR)=162.500 E(VDW )=1509.615 E(ELEC)=-25768.362 | | E(HARM)=0.000 E(CDIH)=8.656 E(NCS )=0.000 E(NOE )=63.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.143 E(kin)=15.992 temperature=0.919 | | Etotal =33.955 grad(E)=0.261 E(BOND)=26.954 E(ANGL)=16.783 | | E(DIHE)=3.071 E(IMPR)=6.228 E(VDW )=34.922 E(ELEC)=57.750 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=5.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16953.157 E(kin)=2210.768 temperature=127.086 | | Etotal =-19163.925 grad(E)=18.085 E(BOND)=1213.757 E(ANGL)=738.688 | | E(DIHE)=2851.314 E(IMPR)=164.090 E(VDW )=1467.694 E(ELEC)=-25669.518 | | E(HARM)=0.000 E(CDIH)=8.066 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.919 E(kin)=37.331 temperature=2.146 | | Etotal =130.000 grad(E)=0.393 E(BOND)=35.038 E(ANGL)=37.160 | | E(DIHE)=4.950 E(IMPR)=7.878 E(VDW )=52.462 E(ELEC)=111.608 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=4.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17108.411 E(kin)=2194.884 temperature=126.173 | | Etotal =-19303.296 grad(E)=17.743 E(BOND)=1222.503 E(ANGL)=705.385 | | E(DIHE)=2848.251 E(IMPR)=159.240 E(VDW )=1595.149 E(ELEC)=-25905.060 | | E(HARM)=0.000 E(CDIH)=10.665 E(NCS )=0.000 E(NOE )=60.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17107.716 E(kin)=2173.450 temperature=124.941 | | Etotal =-19281.167 grad(E)=17.798 E(BOND)=1199.198 E(ANGL)=721.708 | | E(DIHE)=2853.770 E(IMPR)=158.445 E(VDW )=1558.423 E(ELEC)=-25845.418 | | E(HARM)=0.000 E(CDIH)=10.371 E(NCS )=0.000 E(NOE )=62.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.225 E(kin)=13.582 temperature=0.781 | | Etotal =14.243 grad(E)=0.184 E(BOND)=24.464 E(ANGL)=13.158 | | E(DIHE)=5.036 E(IMPR)=5.882 E(VDW )=24.571 E(ELEC)=34.729 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=4.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17004.677 E(kin)=2198.329 temperature=126.371 | | Etotal =-19203.006 grad(E)=17.989 E(BOND)=1208.904 E(ANGL)=733.028 | | E(DIHE)=2852.132 E(IMPR)=162.208 E(VDW )=1497.937 E(ELEC)=-25728.151 | | E(HARM)=0.000 E(CDIH)=8.834 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.569 E(kin)=36.056 temperature=2.073 | | Etotal =119.954 grad(E)=0.364 E(BOND)=32.635 E(ANGL)=32.286 | | E(DIHE)=5.112 E(IMPR)=7.745 E(VDW )=62.172 E(ELEC)=124.828 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=4.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17092.640 E(kin)=2172.548 temperature=124.889 | | Etotal =-19265.188 grad(E)=17.622 E(BOND)=1212.209 E(ANGL)=728.986 | | E(DIHE)=2855.314 E(IMPR)=166.774 E(VDW )=1601.220 E(ELEC)=-25896.807 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=61.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17108.935 E(kin)=2171.766 temperature=124.844 | | Etotal =-19280.701 grad(E)=17.811 E(BOND)=1203.526 E(ANGL)=723.148 | | E(DIHE)=2852.668 E(IMPR)=162.052 E(VDW )=1612.502 E(ELEC)=-25908.213 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=64.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.741 E(kin)=11.642 temperature=0.669 | | Etotal =13.726 grad(E)=0.115 E(BOND)=21.776 E(ANGL)=10.136 | | E(DIHE)=3.031 E(IMPR)=5.371 E(VDW )=13.764 E(ELEC)=30.644 | | E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17030.741 E(kin)=2191.688 temperature=125.989 | | Etotal =-19222.429 grad(E)=17.945 E(BOND)=1207.559 E(ANGL)=730.558 | | E(DIHE)=2852.266 E(IMPR)=162.169 E(VDW )=1526.578 E(ELEC)=-25773.167 | | E(HARM)=0.000 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=62.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.202 E(kin)=33.782 temperature=1.942 | | Etotal =109.410 grad(E)=0.330 E(BOND)=30.377 E(ANGL)=28.736 | | E(DIHE)=4.685 E(IMPR)=7.226 E(VDW )=73.535 E(ELEC)=134.166 | | E(HARM)=0.000 E(CDIH)=1.652 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00186 0.02567 0.02799 ang. mom. [amu A/ps] : -8488.98854 137396.25269 90247.32755 kin. ener. [Kcal/mol] : 0.50417 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17506.558 E(kin)=1732.739 temperature=99.606 | | Etotal =-19239.297 grad(E)=17.754 E(BOND)=1212.209 E(ANGL)=754.877 | | E(DIHE)=2855.314 E(IMPR)=166.774 E(VDW )=1601.220 E(ELEC)=-25896.807 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=61.003 | | 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 802356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17988.568 E(kin)=1766.304 temperature=101.536 | | Etotal =-19754.872 grad(E)=15.926 E(BOND)=1105.580 E(ANGL)=615.427 | | E(DIHE)=2843.461 E(IMPR)=140.028 E(VDW )=1551.574 E(ELEC)=-26084.225 | | E(HARM)=0.000 E(CDIH)=9.111 E(NCS )=0.000 E(NOE )=64.172 | | 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)=-17802.239 E(kin)=1798.619 temperature=103.393 | | Etotal =-19600.858 grad(E)=16.455 E(BOND)=1122.137 E(ANGL)=650.893 | | E(DIHE)=2849.903 E(IMPR)=148.790 E(VDW )=1558.221 E(ELEC)=-26001.826 | | E(HARM)=0.000 E(CDIH)=8.544 E(NCS )=0.000 E(NOE )=62.479 | | 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)=152.334 E(kin)=30.507 temperature=1.754 | | Etotal =130.259 grad(E)=0.377 E(BOND)=32.740 E(ANGL)=32.869 | | E(DIHE)=3.810 E(IMPR)=5.903 E(VDW )=21.586 E(ELEC)=63.730 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18046.507 E(kin)=1748.036 temperature=100.486 | | Etotal =-19794.543 grad(E)=15.648 E(BOND)=1121.671 E(ANGL)=612.266 | | E(DIHE)=2841.737 E(IMPR)=140.301 E(VDW )=1624.239 E(ELEC)=-26208.230 | | E(HARM)=0.000 E(CDIH)=8.037 E(NCS )=0.000 E(NOE )=65.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18021.072 E(kin)=1745.804 temperature=100.357 | | Etotal =-19766.876 grad(E)=15.983 E(BOND)=1094.235 E(ANGL)=622.988 | | E(DIHE)=2840.742 E(IMPR)=142.685 E(VDW )=1618.500 E(ELEC)=-26158.273 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=64.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.880 E(kin)=14.572 temperature=0.838 | | Etotal =19.982 grad(E)=0.225 E(BOND)=27.593 E(ANGL)=11.732 | | E(DIHE)=3.401 E(IMPR)=4.196 E(VDW )=25.359 E(ELEC)=42.685 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=3.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17911.655 E(kin)=1772.211 temperature=101.875 | | Etotal =-19683.867 grad(E)=16.219 E(BOND)=1108.186 E(ANGL)=636.941 | | E(DIHE)=2845.323 E(IMPR)=145.738 E(VDW )=1588.360 E(ELEC)=-26080.050 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=63.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.901 E(kin)=35.621 temperature=2.048 | | Etotal =124.795 grad(E)=0.390 E(BOND)=33.336 E(ANGL)=28.349 | | E(DIHE)=5.833 E(IMPR)=5.962 E(VDW )=38.248 E(ELEC)=95.188 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=3.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18048.936 E(kin)=1739.867 temperature=100.016 | | Etotal =-19788.803 grad(E)=16.076 E(BOND)=1114.871 E(ANGL)=639.527 | | E(DIHE)=2850.444 E(IMPR)=134.831 E(VDW )=1601.524 E(ELEC)=-26192.922 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=56.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18058.818 E(kin)=1740.509 temperature=100.053 | | Etotal =-19799.327 grad(E)=15.887 E(BOND)=1096.026 E(ANGL)=619.687 | | E(DIHE)=2839.574 E(IMPR)=138.884 E(VDW )=1621.730 E(ELEC)=-26185.523 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=62.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.618 E(kin)=12.631 temperature=0.726 | | Etotal =13.161 grad(E)=0.166 E(BOND)=27.457 E(ANGL)=14.045 | | E(DIHE)=4.151 E(IMPR)=4.991 E(VDW )=22.346 E(ELEC)=35.272 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=3.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17960.710 E(kin)=1761.644 temperature=101.268 | | Etotal =-19722.354 grad(E)=16.108 E(BOND)=1104.133 E(ANGL)=631.189 | | E(DIHE)=2843.407 E(IMPR)=143.453 E(VDW )=1599.484 E(ELEC)=-26115.207 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=63.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.588 E(kin)=33.503 temperature=1.926 | | Etotal =115.770 grad(E)=0.368 E(BOND)=32.016 E(ANGL)=25.840 | | E(DIHE)=5.981 E(IMPR)=6.514 E(VDW )=37.272 E(ELEC)=94.484 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18039.999 E(kin)=1725.468 temperature=99.188 | | Etotal =-19765.467 grad(E)=16.181 E(BOND)=1118.140 E(ANGL)=660.564 | | E(DIHE)=2834.638 E(IMPR)=150.017 E(VDW )=1675.381 E(ELEC)=-26273.916 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=62.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18046.931 E(kin)=1738.368 temperature=99.930 | | Etotal =-19785.299 grad(E)=15.905 E(BOND)=1098.786 E(ANGL)=632.176 | | E(DIHE)=2844.443 E(IMPR)=141.091 E(VDW )=1650.390 E(ELEC)=-26224.134 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=63.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.544 E(kin)=10.885 temperature=0.626 | | Etotal =11.895 grad(E)=0.193 E(BOND)=28.920 E(ANGL)=13.970 | | E(DIHE)=6.027 E(IMPR)=6.396 E(VDW )=24.249 E(ELEC)=43.030 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=4.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17982.265 E(kin)=1755.825 temperature=100.933 | | Etotal =-19738.090 grad(E)=16.058 E(BOND)=1102.796 E(ANGL)=631.436 | | E(DIHE)=2843.666 E(IMPR)=142.863 E(VDW )=1612.210 E(ELEC)=-26142.439 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=63.393 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.841 E(kin)=31.193 temperature=1.793 | | Etotal =104.069 grad(E)=0.344 E(BOND)=31.356 E(ANGL)=23.447 | | E(DIHE)=6.009 E(IMPR)=6.565 E(VDW )=40.924 E(ELEC)=96.866 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=3.779 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : -0.02129 -0.00241 -0.01304 ang. mom. [amu A/ps] : -56652.18256 -45261.10724 105774.96007 kin. ener. [Kcal/mol] : 0.21939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18480.233 E(kin)=1285.234 temperature=73.882 | | Etotal =-19765.467 grad(E)=16.181 E(BOND)=1118.140 E(ANGL)=660.564 | | E(DIHE)=2834.638 E(IMPR)=150.017 E(VDW )=1675.381 E(ELEC)=-26273.916 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=62.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18949.629 E(kin)=1319.916 temperature=75.875 | | Etotal =-20269.545 grad(E)=14.089 E(BOND)=1022.306 E(ANGL)=548.724 | | E(DIHE)=2847.894 E(IMPR)=112.561 E(VDW )=1692.680 E(ELEC)=-26559.838 | | E(HARM)=0.000 E(CDIH)=7.706 E(NCS )=0.000 E(NOE )=58.423 | | 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)=-18767.939 E(kin)=1362.276 temperature=78.310 | | Etotal =-20130.216 grad(E)=14.403 E(BOND)=1027.096 E(ANGL)=562.073 | | E(DIHE)=2843.183 E(IMPR)=122.535 E(VDW )=1679.168 E(ELEC)=-26432.519 | | E(HARM)=0.000 E(CDIH)=8.007 E(NCS )=0.000 E(NOE )=60.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.997 E(kin)=29.691 temperature=1.707 | | Etotal =121.499 grad(E)=0.474 E(BOND)=26.597 E(ANGL)=25.406 | | E(DIHE)=4.357 E(IMPR)=8.177 E(VDW )=9.602 E(ELEC)=89.481 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=2.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18999.320 E(kin)=1305.884 temperature=75.069 | | Etotal =-20305.203 grad(E)=13.703 E(BOND)=1029.741 E(ANGL)=521.751 | | E(DIHE)=2841.086 E(IMPR)=113.700 E(VDW )=1743.348 E(ELEC)=-26623.778 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=61.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18989.587 E(kin)=1309.904 temperature=75.300 | | Etotal =-20299.491 grad(E)=13.851 E(BOND)=1001.265 E(ANGL)=528.815 | | E(DIHE)=2838.531 E(IMPR)=115.971 E(VDW )=1741.447 E(ELEC)=-26593.904 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=59.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.409 E(kin)=13.849 temperature=0.796 | | Etotal =13.952 grad(E)=0.208 E(BOND)=21.784 E(ANGL)=10.111 | | E(DIHE)=3.328 E(IMPR)=3.640 E(VDW )=25.900 E(ELEC)=32.780 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=1.464 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18878.763 E(kin)=1336.090 temperature=76.805 | | Etotal =-20214.853 grad(E)=14.127 E(BOND)=1014.181 E(ANGL)=545.444 | | E(DIHE)=2840.857 E(IMPR)=119.253 E(VDW )=1710.308 E(ELEC)=-26513.212 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=59.977 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.277 E(kin)=34.963 temperature=2.010 | | Etotal =121.004 grad(E)=0.458 E(BOND)=27.528 E(ANGL)=25.503 | | E(DIHE)=4.521 E(IMPR)=7.130 E(VDW )=36.758 E(ELEC)=105.129 | | E(HARM)=0.000 E(CDIH)=1.229 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 806432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18996.185 E(kin)=1309.334 temperature=75.267 | | Etotal =-20305.519 grad(E)=13.791 E(BOND)=1018.653 E(ANGL)=524.492 | | E(DIHE)=2836.738 E(IMPR)=111.198 E(VDW )=1701.422 E(ELEC)=-26565.748 | | E(HARM)=0.000 E(CDIH)=6.678 E(NCS )=0.000 E(NOE )=61.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19000.710 E(kin)=1304.565 temperature=74.993 | | Etotal =-20305.275 grad(E)=13.837 E(BOND)=998.841 E(ANGL)=527.058 | | E(DIHE)=2837.075 E(IMPR)=114.325 E(VDW )=1703.860 E(ELEC)=-26555.580 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=61.400 | | 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)=3.327 E(kin)=9.318 temperature=0.536 | | Etotal =9.647 grad(E)=0.132 E(BOND)=20.244 E(ANGL)=8.068 | | E(DIHE)=3.429 E(IMPR)=3.706 E(VDW )=20.122 E(ELEC)=28.800 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=1.273 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18919.412 E(kin)=1325.582 temperature=76.201 | | Etotal =-20244.994 grad(E)=14.031 E(BOND)=1009.067 E(ANGL)=539.315 | | E(DIHE)=2839.596 E(IMPR)=117.610 E(VDW )=1708.158 E(ELEC)=-26527.335 | | E(HARM)=0.000 E(CDIH)=8.142 E(NCS )=0.000 E(NOE )=60.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.513 E(kin)=32.630 temperature=1.876 | | Etotal =107.746 grad(E)=0.406 E(BOND)=26.345 E(ANGL)=23.031 | | E(DIHE)=4.552 E(IMPR)=6.623 E(VDW )=32.326 E(ELEC)=89.685 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=1.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18967.024 E(kin)=1298.181 temperature=74.626 | | Etotal =-20265.205 grad(E)=13.916 E(BOND)=1014.709 E(ANGL)=546.179 | | E(DIHE)=2840.710 E(IMPR)=118.992 E(VDW )=1727.960 E(ELEC)=-26583.861 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=64.332 | | 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)=-18999.647 E(kin)=1300.886 temperature=74.781 | | Etotal =-20300.533 grad(E)=13.843 E(BOND)=1002.248 E(ANGL)=533.499 | | E(DIHE)=2841.863 E(IMPR)=115.212 E(VDW )=1697.554 E(ELEC)=-26559.857 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=60.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.343 E(kin)=9.883 temperature=0.568 | | Etotal =19.159 grad(E)=0.105 E(BOND)=18.279 E(ANGL)=11.449 | | E(DIHE)=4.162 E(IMPR)=3.348 E(VDW )=14.986 E(ELEC)=18.636 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=2.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18939.471 E(kin)=1319.408 temperature=75.846 | | Etotal =-20258.879 grad(E)=13.984 E(BOND)=1007.362 E(ANGL)=537.861 | | E(DIHE)=2840.163 E(IMPR)=117.011 E(VDW )=1705.507 E(ELEC)=-26535.465 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=60.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.548 E(kin)=30.616 temperature=1.760 | | Etotal =96.835 grad(E)=0.364 E(BOND)=24.755 E(ANGL)=20.903 | | E(DIHE)=4.565 E(IMPR)=6.064 E(VDW )=29.342 E(ELEC)=79.484 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=1.987 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : -0.00310 0.00918 -0.00264 ang. mom. [amu A/ps] : 33420.27617 41442.00247 108889.53258 kin. ener. [Kcal/mol] : 0.03514 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19383.785 E(kin)=881.419 temperature=50.668 | | Etotal =-20265.205 grad(E)=13.916 E(BOND)=1014.709 E(ANGL)=546.179 | | E(DIHE)=2840.710 E(IMPR)=118.992 E(VDW )=1727.960 E(ELEC)=-26583.861 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=64.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19878.608 E(kin)=887.894 temperature=51.041 | | Etotal =-20766.502 grad(E)=11.246 E(BOND)=921.245 E(ANGL)=424.299 | | E(DIHE)=2840.549 E(IMPR)=93.214 E(VDW )=1788.672 E(ELEC)=-26900.043 | | E(HARM)=0.000 E(CDIH)=6.377 E(NCS )=0.000 E(NOE )=59.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19694.870 E(kin)=929.822 temperature=53.451 | | Etotal =-20624.692 grad(E)=11.851 E(BOND)=916.836 E(ANGL)=454.943 | | E(DIHE)=2843.260 E(IMPR)=99.744 E(VDW )=1739.844 E(ELEC)=-26745.045 | | E(HARM)=0.000 E(CDIH)=7.423 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.452 E(kin)=31.873 temperature=1.832 | | Etotal =124.927 grad(E)=0.564 E(BOND)=24.128 E(ANGL)=24.357 | | E(DIHE)=3.270 E(IMPR)=4.510 E(VDW )=21.124 E(ELEC)=99.065 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=2.107 | | 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 808414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19938.978 E(kin)=879.273 temperature=50.545 | | Etotal =-20818.251 grad(E)=10.844 E(BOND)=933.164 E(ANGL)=417.535 | | E(DIHE)=2837.100 E(IMPR)=90.335 E(VDW )=1800.492 E(ELEC)=-26965.204 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=62.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19910.780 E(kin)=876.617 temperature=50.392 | | Etotal =-20787.396 grad(E)=11.211 E(BOND)=897.375 E(ANGL)=432.466 | | E(DIHE)=2836.558 E(IMPR)=95.409 E(VDW )=1801.280 E(ELEC)=-26916.461 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=59.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.756 E(kin)=10.412 temperature=0.599 | | Etotal =17.899 grad(E)=0.254 E(BOND)=20.646 E(ANGL)=10.529 | | E(DIHE)=1.809 E(IMPR)=3.459 E(VDW )=9.096 E(ELEC)=23.885 | | E(HARM)=0.000 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19802.825 E(kin)=903.219 temperature=51.921 | | Etotal =-20706.044 grad(E)=11.531 E(BOND)=907.106 E(ANGL)=443.705 | | E(DIHE)=2839.909 E(IMPR)=97.577 E(VDW )=1770.562 E(ELEC)=-26830.753 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=58.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.924 E(kin)=35.635 temperature=2.048 | | Etotal =120.755 grad(E)=0.542 E(BOND)=24.472 E(ANGL)=21.871 | | E(DIHE)=4.268 E(IMPR)=4.566 E(VDW )=34.757 E(ELEC)=111.973 | | E(HARM)=0.000 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=2.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 808902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19942.677 E(kin)=878.317 temperature=50.490 | | Etotal =-20820.994 grad(E)=11.013 E(BOND)=905.012 E(ANGL)=424.413 | | E(DIHE)=2841.315 E(IMPR)=93.979 E(VDW )=1777.379 E(ELEC)=-26926.033 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=55.029 | | 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)=-19945.401 E(kin)=870.440 temperature=50.037 | | Etotal =-20815.841 grad(E)=11.105 E(BOND)=894.546 E(ANGL)=428.052 | | E(DIHE)=2836.208 E(IMPR)=94.219 E(VDW )=1810.429 E(ELEC)=-26944.500 | | E(HARM)=0.000 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=57.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.366 E(kin)=8.322 temperature=0.478 | | Etotal =8.787 grad(E)=0.186 E(BOND)=18.568 E(ANGL)=7.572 | | E(DIHE)=1.560 E(IMPR)=2.173 E(VDW )=14.730 E(ELEC)=20.167 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=2.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19850.350 E(kin)=892.293 temperature=51.293 | | Etotal =-20742.643 grad(E)=11.389 E(BOND)=902.919 E(ANGL)=438.487 | | E(DIHE)=2838.675 E(IMPR)=96.457 E(VDW )=1783.851 E(ELEC)=-26868.669 | | E(HARM)=0.000 E(CDIH)=7.271 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.097 E(kin)=33.293 temperature=1.914 | | Etotal =111.472 grad(E)=0.498 E(BOND)=23.436 E(ANGL)=19.811 | | E(DIHE)=4.000 E(IMPR)=4.240 E(VDW )=35.084 E(ELEC)=106.627 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=2.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19910.700 E(kin)=852.082 temperature=48.982 | | Etotal =-20762.783 grad(E)=11.451 E(BOND)=916.229 E(ANGL)=445.467 | | E(DIHE)=2832.111 E(IMPR)=98.127 E(VDW )=1744.832 E(ELEC)=-26863.863 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=56.887 | | 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)=-19930.368 E(kin)=865.583 temperature=49.758 | | Etotal =-20795.951 grad(E)=11.148 E(BOND)=893.186 E(ANGL)=432.327 | | E(DIHE)=2837.807 E(IMPR)=94.843 E(VDW )=1768.528 E(ELEC)=-26887.815 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=57.207 | | 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)=10.432 E(kin)=6.854 temperature=0.394 | | Etotal =13.811 grad(E)=0.152 E(BOND)=17.573 E(ANGL)=8.647 | | E(DIHE)=4.365 E(IMPR)=3.101 E(VDW )=10.941 E(ELEC)=20.018 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=1.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19870.355 E(kin)=885.615 temperature=50.910 | | Etotal =-20755.970 grad(E)=11.329 E(BOND)=900.486 E(ANGL)=436.947 | | E(DIHE)=2838.458 E(IMPR)=96.054 E(VDW )=1780.020 E(ELEC)=-26873.455 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=58.076 | | 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)=127.118 E(kin)=31.254 temperature=1.797 | | Etotal =99.499 grad(E)=0.450 E(BOND)=22.514 E(ANGL)=17.893 | | E(DIHE)=4.111 E(IMPR)=4.047 E(VDW )=31.577 E(ELEC)=93.252 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=2.309 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : -0.00197 0.01003 0.02164 ang. mom. [amu A/ps] : -90708.35272 11764.70740 16687.33408 kin. ener. [Kcal/mol] : 0.19978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20322.017 E(kin)=440.766 temperature=25.337 | | Etotal =-20762.783 grad(E)=11.451 E(BOND)=916.229 E(ANGL)=445.467 | | E(DIHE)=2832.111 E(IMPR)=98.127 E(VDW )=1744.832 E(ELEC)=-26863.863 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=56.887 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20808.371 E(kin)=455.186 temperature=26.166 | | Etotal =-21263.556 grad(E)=7.964 E(BOND)=806.166 E(ANGL)=340.614 | | E(DIHE)=2830.624 E(IMPR)=72.981 E(VDW )=1764.471 E(ELEC)=-27140.777 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=55.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20633.462 E(kin)=494.170 temperature=28.407 | | Etotal =-21127.631 grad(E)=8.679 E(BOND)=807.893 E(ANGL)=362.319 | | E(DIHE)=2830.349 E(IMPR)=80.334 E(VDW )=1722.160 E(ELEC)=-26995.070 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=57.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.566 E(kin)=33.863 temperature=1.947 | | Etotal =117.833 grad(E)=0.738 E(BOND)=24.687 E(ANGL)=23.349 | | E(DIHE)=1.617 E(IMPR)=5.675 E(VDW )=16.924 E(ELEC)=83.037 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=1.715 | | 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 810737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20866.040 E(kin)=440.970 temperature=25.349 | | Etotal =-21307.010 grad(E)=7.474 E(BOND)=814.494 E(ANGL)=325.516 | | E(DIHE)=2832.000 E(IMPR)=74.359 E(VDW )=1864.457 E(ELEC)=-27282.986 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=58.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20842.779 E(kin)=441.371 temperature=25.372 | | Etotal =-21284.150 grad(E)=7.808 E(BOND)=791.555 E(ANGL)=338.429 | | E(DIHE)=2829.253 E(IMPR)=74.772 E(VDW )=1840.851 E(ELEC)=-27222.154 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=56.254 | | 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)=14.800 E(kin)=8.546 temperature=0.491 | | Etotal =15.480 grad(E)=0.252 E(BOND)=17.285 E(ANGL)=7.316 | | E(DIHE)=1.413 E(IMPR)=1.369 E(VDW )=28.388 E(ELEC)=41.620 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20738.120 E(kin)=467.770 temperature=26.890 | | Etotal =-21205.890 grad(E)=8.244 E(BOND)=799.724 E(ANGL)=350.374 | | E(DIHE)=2829.801 E(IMPR)=77.553 E(VDW )=1781.506 E(ELEC)=-27108.612 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=56.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.165 E(kin)=36.150 temperature=2.078 | | Etotal =114.833 grad(E)=0.703 E(BOND)=22.822 E(ANGL)=21.025 | | E(DIHE)=1.614 E(IMPR)=4.977 E(VDW )=63.781 E(ELEC)=131.169 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.665 | | 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 811392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20863.946 E(kin)=441.494 temperature=25.379 | | Etotal =-21305.439 grad(E)=7.645 E(BOND)=805.909 E(ANGL)=323.973 | | E(DIHE)=2830.261 E(IMPR)=73.999 E(VDW )=1833.930 E(ELEC)=-27238.024 | | E(HARM)=0.000 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=57.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20868.159 E(kin)=434.831 temperature=24.996 | | Etotal =-21302.990 grad(E)=7.702 E(BOND)=788.698 E(ANGL)=332.453 | | E(DIHE)=2828.595 E(IMPR)=73.893 E(VDW )=1853.047 E(ELEC)=-27244.421 | | E(HARM)=0.000 E(CDIH)=6.710 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)=2.316 E(kin)=6.654 temperature=0.383 | | Etotal =7.095 grad(E)=0.196 E(BOND)=14.690 E(ANGL)=4.754 | | E(DIHE)=1.978 E(IMPR)=2.007 E(VDW )=7.754 E(ELEC)=16.175 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=1.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20781.467 E(kin)=456.790 temperature=26.259 | | Etotal =-21238.257 grad(E)=8.063 E(BOND)=796.049 E(ANGL)=344.400 | | E(DIHE)=2829.399 E(IMPR)=76.333 E(VDW )=1805.353 E(ELEC)=-27153.882 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=57.177 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.900 E(kin)=33.572 temperature=1.930 | | Etotal =104.418 grad(E)=0.638 E(BOND)=21.123 E(ANGL)=19.329 | | E(DIHE)=1.834 E(IMPR)=4.565 E(VDW )=62.205 E(ELEC)=125.125 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=1.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20832.629 E(kin)=415.085 temperature=23.861 | | Etotal =-21247.714 grad(E)=8.177 E(BOND)=808.416 E(ANGL)=356.133 | | E(DIHE)=2830.766 E(IMPR)=81.650 E(VDW )=1799.479 E(ELEC)=-27191.430 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=60.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20853.833 E(kin)=430.662 temperature=24.757 | | Etotal =-21284.495 grad(E)=7.766 E(BOND)=788.347 E(ANGL)=335.531 | | E(DIHE)=2832.974 E(IMPR)=75.191 E(VDW )=1808.161 E(ELEC)=-27189.189 | | E(HARM)=0.000 E(CDIH)=6.967 E(NCS )=0.000 E(NOE )=57.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.060 E(kin)=5.276 temperature=0.303 | | Etotal =12.632 grad(E)=0.156 E(BOND)=14.350 E(ANGL)=6.983 | | E(DIHE)=1.899 E(IMPR)=2.289 E(VDW )=13.899 E(ELEC)=21.987 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=1.120 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20799.558 E(kin)=450.258 temperature=25.883 | | Etotal =-21249.817 grad(E)=7.989 E(BOND)=794.123 E(ANGL)=342.183 | | E(DIHE)=2830.293 E(IMPR)=76.048 E(VDW )=1806.055 E(ELEC)=-27162.708 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=57.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.041 E(kin)=31.309 temperature=1.800 | | Etotal =92.833 grad(E)=0.573 E(BOND)=19.931 E(ANGL)=17.525 | | E(DIHE)=2.413 E(IMPR)=4.145 E(VDW )=54.331 E(ELEC)=109.985 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=1.588 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79114 -6.88892 5.40834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17508 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21247.714 grad(E)=8.177 E(BOND)=808.416 E(ANGL)=356.133 | | E(DIHE)=2830.766 E(IMPR)=81.650 E(VDW )=1799.479 E(ELEC)=-27191.430 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=60.240 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21255.769 grad(E)=7.934 E(BOND)=804.576 E(ANGL)=352.583 | | E(DIHE)=2830.721 E(IMPR)=80.926 E(VDW )=1799.363 E(ELEC)=-27191.153 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=60.211 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21317.258 grad(E)=5.889 E(BOND)=774.154 E(ANGL)=325.852 | | E(DIHE)=2830.361 E(IMPR)=75.887 E(VDW )=1798.403 E(ELEC)=-27188.655 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=59.960 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21384.417 grad(E)=4.523 E(BOND)=729.915 E(ANGL)=300.316 | | E(DIHE)=2829.843 E(IMPR)=75.207 E(VDW )=1796.581 E(ELEC)=-27182.152 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=59.336 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21405.181 grad(E)=7.091 E(BOND)=705.076 E(ANGL)=292.170 | | E(DIHE)=2829.515 E(IMPR)=88.268 E(VDW )=1794.275 E(ELEC)=-27179.742 | | E(HARM)=0.000 E(CDIH)=6.405 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21412.223 grad(E)=4.473 E(BOND)=711.131 E(ANGL)=294.211 | | E(DIHE)=2829.599 E(IMPR)=72.938 E(VDW )=1794.996 E(ELEC)=-27180.548 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=59.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21447.004 grad(E)=2.448 E(BOND)=695.902 E(ANGL)=284.432 | | E(DIHE)=2829.497 E(IMPR)=65.785 E(VDW )=1792.706 E(ELEC)=-27180.285 | | E(HARM)=0.000 E(CDIH)=6.367 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21449.926 grad(E)=2.920 E(BOND)=694.509 E(ANGL)=282.494 | | E(DIHE)=2829.503 E(IMPR)=67.022 E(VDW )=1791.926 E(ELEC)=-27180.188 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=58.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21464.642 grad(E)=2.867 E(BOND)=690.157 E(ANGL)=278.451 | | E(DIHE)=2829.591 E(IMPR)=64.441 E(VDW )=1790.254 E(ELEC)=-27181.893 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=58.051 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21464.746 grad(E)=2.636 E(BOND)=690.286 E(ANGL)=278.615 | | E(DIHE)=2829.577 E(IMPR)=63.772 E(VDW )=1790.375 E(ELEC)=-27181.760 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=58.080 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21477.710 grad(E)=2.770 E(BOND)=685.069 E(ANGL)=275.013 | | E(DIHE)=2829.855 E(IMPR)=63.964 E(VDW )=1788.924 E(ELEC)=-27184.655 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=57.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21477.780 grad(E)=2.981 E(BOND)=684.835 E(ANGL)=274.833 | | E(DIHE)=2829.881 E(IMPR)=64.632 E(VDW )=1788.818 E(ELEC)=-27184.883 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=57.744 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21495.719 grad(E)=1.763 E(BOND)=680.532 E(ANGL)=271.342 | | E(DIHE)=2830.197 E(IMPR)=60.346 E(VDW )=1787.121 E(ELEC)=-27189.230 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=57.506 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21498.677 grad(E)=2.180 E(BOND)=680.455 E(ANGL)=270.743 | | E(DIHE)=2830.436 E(IMPR)=61.320 E(VDW )=1786.273 E(ELEC)=-27191.835 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=57.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21513.679 grad(E)=1.701 E(BOND)=677.949 E(ANGL)=266.628 | | E(DIHE)=2830.255 E(IMPR)=60.610 E(VDW )=1784.246 E(ELEC)=-27197.256 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=57.360 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21515.672 grad(E)=2.326 E(BOND)=678.893 E(ANGL)=265.835 | | E(DIHE)=2830.200 E(IMPR)=62.153 E(VDW )=1783.347 E(ELEC)=-27200.059 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=57.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21533.415 grad(E)=2.845 E(BOND)=681.728 E(ANGL)=261.393 | | E(DIHE)=2830.885 E(IMPR)=63.161 E(VDW )=1780.397 E(ELEC)=-27214.747 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=57.238 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21533.450 grad(E)=2.975 E(BOND)=682.053 E(ANGL)=261.331 | | E(DIHE)=2830.923 E(IMPR)=63.617 E(VDW )=1780.287 E(ELEC)=-27215.425 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=57.234 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21543.373 grad(E)=3.947 E(BOND)=688.574 E(ANGL)=261.032 | | E(DIHE)=2831.695 E(IMPR)=66.854 E(VDW )=1777.942 E(ELEC)=-27233.248 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=57.145 | | 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= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-21545.780 grad(E)=2.581 E(BOND)=685.632 E(ANGL)=260.449 | | E(DIHE)=2831.440 E(IMPR)=62.236 E(VDW )=1778.515 E(ELEC)=-27227.802 | | E(HARM)=0.000 E(CDIH)=6.589 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21558.094 grad(E)=1.720 E(BOND)=687.508 E(ANGL)=259.690 | | E(DIHE)=2831.421 E(IMPR)=59.775 E(VDW )=1777.047 E(ELEC)=-27237.385 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=57.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21559.566 grad(E)=2.227 E(BOND)=689.759 E(ANGL)=259.920 | | E(DIHE)=2831.442 E(IMPR)=60.924 E(VDW )=1776.487 E(ELEC)=-27242.019 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=57.153 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.330 grad(E)=2.533 E(BOND)=692.405 E(ANGL)=259.254 | | E(DIHE)=2830.993 E(IMPR)=61.519 E(VDW )=1775.066 E(ELEC)=-27250.596 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=57.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21567.819 grad(E)=1.990 E(BOND)=691.419 E(ANGL)=259.137 | | E(DIHE)=2831.074 E(IMPR)=60.175 E(VDW )=1775.299 E(ELEC)=-27248.922 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=57.176 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.491 grad(E)=1.675 E(BOND)=691.736 E(ANGL)=258.447 | | E(DIHE)=2830.985 E(IMPR)=59.044 E(VDW )=1774.197 E(ELEC)=-27252.823 | | E(HARM)=0.000 E(CDIH)=6.761 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21574.492 grad(E)=1.695 E(BOND)=691.758 E(ANGL)=258.449 | | E(DIHE)=2830.985 E(IMPR)=59.079 E(VDW )=1774.185 E(ELEC)=-27252.870 | | E(HARM)=0.000 E(CDIH)=6.760 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21581.074 grad(E)=1.511 E(BOND)=690.138 E(ANGL)=257.059 | | E(DIHE)=2831.111 E(IMPR)=58.726 E(VDW )=1773.315 E(ELEC)=-27255.189 | | E(HARM)=0.000 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=57.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21582.054 grad(E)=2.159 E(BOND)=689.829 E(ANGL)=256.651 | | E(DIHE)=2831.193 E(IMPR)=60.163 E(VDW )=1772.896 E(ELEC)=-27256.487 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=57.042 | | 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 =-21591.169 grad(E)=1.495 E(BOND)=688.269 E(ANGL)=255.693 | | E(DIHE)=2831.144 E(IMPR)=58.788 E(VDW )=1771.818 E(ELEC)=-27260.463 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=56.872 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21591.569 grad(E)=1.796 E(BOND)=688.332 E(ANGL)=255.769 | | E(DIHE)=2831.144 E(IMPR)=59.497 E(VDW )=1771.609 E(ELEC)=-27261.484 | | E(HARM)=0.000 E(CDIH)=6.731 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21600.220 grad(E)=1.141 E(BOND)=686.187 E(ANGL)=255.349 | | E(DIHE)=2830.460 E(IMPR)=58.430 E(VDW )=1770.967 E(ELEC)=-27265.126 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=56.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21601.158 grad(E)=1.446 E(BOND)=686.374 E(ANGL)=255.776 | | E(DIHE)=2830.174 E(IMPR)=58.971 E(VDW )=1770.790 E(ELEC)=-27266.776 | | E(HARM)=0.000 E(CDIH)=6.926 E(NCS )=0.000 E(NOE )=56.606 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21604.979 grad(E)=2.447 E(BOND)=683.773 E(ANGL)=255.771 | | E(DIHE)=2829.864 E(IMPR)=60.113 E(VDW )=1771.095 E(ELEC)=-27268.910 | | E(HARM)=0.000 E(CDIH)=6.743 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21605.643 grad(E)=1.720 E(BOND)=684.124 E(ANGL)=255.543 | | E(DIHE)=2829.943 E(IMPR)=58.723 E(VDW )=1770.978 E(ELEC)=-27268.320 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=56.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.000 grad(E)=1.510 E(BOND)=682.458 E(ANGL)=255.431 | | E(DIHE)=2829.793 E(IMPR)=57.881 E(VDW )=1771.603 E(ELEC)=-27270.443 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=56.607 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21610.004 grad(E)=1.467 E(BOND)=682.479 E(ANGL)=255.418 | | E(DIHE)=2829.797 E(IMPR)=57.825 E(VDW )=1771.583 E(ELEC)=-27270.385 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=56.606 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.024 grad(E)=1.115 E(BOND)=681.636 E(ANGL)=254.710 | | E(DIHE)=2829.689 E(IMPR)=57.065 E(VDW )=1772.305 E(ELEC)=-27273.763 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=56.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.581 grad(E)=1.716 E(BOND)=681.787 E(ANGL)=254.604 | | E(DIHE)=2829.571 E(IMPR)=57.958 E(VDW )=1773.466 E(ELEC)=-27278.416 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=56.696 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21620.683 grad(E)=2.831 E(BOND)=684.664 E(ANGL)=255.585 | | E(DIHE)=2829.558 E(IMPR)=60.505 E(VDW )=1776.032 E(ELEC)=-27290.688 | | E(HARM)=0.000 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=56.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21622.345 grad(E)=1.664 E(BOND)=683.186 E(ANGL)=254.868 | | E(DIHE)=2829.551 E(IMPR)=57.623 E(VDW )=1775.010 E(ELEC)=-27286.146 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=56.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.647 grad(E)=1.234 E(BOND)=684.789 E(ANGL)=254.677 | | E(DIHE)=2829.382 E(IMPR)=57.275 E(VDW )=1776.852 E(ELEC)=-27294.140 | | E(HARM)=0.000 E(CDIH)=6.800 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21627.819 grad(E)=1.458 E(BOND)=685.362 E(ANGL)=254.788 | | E(DIHE)=2829.351 E(IMPR)=57.746 E(VDW )=1777.280 E(ELEC)=-27295.860 | | E(HARM)=0.000 E(CDIH)=6.799 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.050 grad(E)=1.076 E(BOND)=686.541 E(ANGL)=253.603 | | E(DIHE)=2828.995 E(IMPR)=57.196 E(VDW )=1779.463 E(ELEC)=-27302.223 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=56.637 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21633.396 grad(E)=1.349 E(BOND)=687.309 E(ANGL)=253.465 | | E(DIHE)=2828.885 E(IMPR)=57.694 E(VDW )=1780.234 E(ELEC)=-27304.323 | | E(HARM)=0.000 E(CDIH)=6.726 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21636.540 grad(E)=2.232 E(BOND)=688.640 E(ANGL)=251.623 | | E(DIHE)=2828.896 E(IMPR)=59.009 E(VDW )=1782.877 E(ELEC)=-27310.835 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=56.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21636.951 grad(E)=1.631 E(BOND)=688.062 E(ANGL)=251.938 | | E(DIHE)=2828.889 E(IMPR)=57.902 E(VDW )=1782.179 E(ELEC)=-27309.188 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=56.485 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.036 grad(E)=0.992 E(BOND)=689.066 E(ANGL)=251.004 | | E(DIHE)=2828.925 E(IMPR)=56.650 E(VDW )=1784.145 E(ELEC)=-27313.943 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=56.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.129 grad(E)=1.131 E(BOND)=689.401 E(ANGL)=250.947 | | E(DIHE)=2828.934 E(IMPR)=56.760 E(VDW )=1784.506 E(ELEC)=-27314.771 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=56.259 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21644.254 grad(E)=0.823 E(BOND)=689.343 E(ANGL)=251.172 | | E(DIHE)=2828.659 E(IMPR)=56.430 E(VDW )=1785.604 E(ELEC)=-27318.295 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=56.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.717 grad(E)=1.191 E(BOND)=690.191 E(ANGL)=252.106 | | E(DIHE)=2828.331 E(IMPR)=56.866 E(VDW )=1787.113 E(ELEC)=-27322.854 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=55.990 | | 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= 51 ------ stepsize= 0.0004 ----------------------- | Etotal =-21648.293 grad(E)=2.205 E(BOND)=689.668 E(ANGL)=252.883 | | E(DIHE)=2827.936 E(IMPR)=58.661 E(VDW )=1789.401 E(ELEC)=-27329.185 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=55.901 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21648.906 grad(E)=1.489 E(BOND)=689.590 E(ANGL)=252.483 | | E(DIHE)=2828.047 E(IMPR)=57.168 E(VDW )=1788.669 E(ELEC)=-27327.259 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=55.926 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.745 grad(E)=0.977 E(BOND)=688.363 E(ANGL)=252.274 | | E(DIHE)=2828.068 E(IMPR)=56.369 E(VDW )=1790.113 E(ELEC)=-27330.403 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=55.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21652.911 grad(E)=1.165 E(BOND)=688.254 E(ANGL)=252.359 | | E(DIHE)=2828.079 E(IMPR)=56.594 E(VDW )=1790.508 E(ELEC)=-27331.203 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=55.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21656.200 grad(E)=0.778 E(BOND)=686.406 E(ANGL)=251.231 | | E(DIHE)=2828.155 E(IMPR)=56.193 E(VDW )=1791.601 E(ELEC)=-27332.400 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=56.035 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-21656.632 grad(E)=1.014 E(BOND)=685.820 E(ANGL)=250.885 | | E(DIHE)=2828.213 E(IMPR)=56.576 E(VDW )=1792.204 E(ELEC)=-27333.015 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=56.076 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21659.527 grad(E)=1.095 E(BOND)=684.662 E(ANGL)=250.692 | | E(DIHE)=2828.086 E(IMPR)=56.361 E(VDW )=1793.526 E(ELEC)=-27335.482 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=56.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21659.529 grad(E)=1.126 E(BOND)=684.652 E(ANGL)=250.701 | | E(DIHE)=2828.084 E(IMPR)=56.394 E(VDW )=1793.565 E(ELEC)=-27335.552 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=56.103 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21661.138 grad(E)=1.655 E(BOND)=685.332 E(ANGL)=251.440 | | E(DIHE)=2827.962 E(IMPR)=56.743 E(VDW )=1794.926 E(ELEC)=-27340.115 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=56.116 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-21661.534 grad(E)=1.092 E(BOND)=684.983 E(ANGL)=251.117 | | E(DIHE)=2827.995 E(IMPR)=56.005 E(VDW )=1794.492 E(ELEC)=-27338.712 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=56.110 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.976 grad(E)=0.902 E(BOND)=685.778 E(ANGL)=251.322 | | E(DIHE)=2827.881 E(IMPR)=55.619 E(VDW )=1795.450 E(ELEC)=-27342.608 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=56.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21664.208 grad(E)=1.194 E(BOND)=686.300 E(ANGL)=251.547 | | E(DIHE)=2827.838 E(IMPR)=55.878 E(VDW )=1795.870 E(ELEC)=-27344.233 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=56.124 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.482 grad(E)=1.214 E(BOND)=687.497 E(ANGL)=251.313 | | E(DIHE)=2827.714 E(IMPR)=55.989 E(VDW )=1797.519 E(ELEC)=-27349.124 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=56.141 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21666.534 grad(E)=1.045 E(BOND)=687.283 E(ANGL)=251.300 | | E(DIHE)=2827.729 E(IMPR)=55.742 E(VDW )=1797.297 E(ELEC)=-27348.490 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=56.138 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.039 grad(E)=0.699 E(BOND)=687.153 E(ANGL)=250.215 | | E(DIHE)=2827.711 E(IMPR)=55.497 E(VDW )=1798.634 E(ELEC)=-27350.807 | | E(HARM)=0.000 E(CDIH)=6.421 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21669.543 grad(E)=0.934 E(BOND)=687.480 E(ANGL)=249.733 | | E(DIHE)=2827.710 E(IMPR)=55.797 E(VDW )=1799.598 E(ELEC)=-27352.403 | | E(HARM)=0.000 E(CDIH)=6.402 E(NCS )=0.000 E(NOE )=56.140 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21671.284 grad(E)=1.421 E(BOND)=688.220 E(ANGL)=248.854 | | E(DIHE)=2827.580 E(IMPR)=56.521 E(VDW )=1801.784 E(ELEC)=-27356.714 | | E(HARM)=0.000 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=56.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21671.430 grad(E)=1.092 E(BOND)=687.955 E(ANGL)=248.984 | | E(DIHE)=2827.605 E(IMPR)=56.022 E(VDW )=1801.297 E(ELEC)=-27355.778 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=56.104 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.544 grad(E)=0.826 E(BOND)=689.211 E(ANGL)=248.867 | | E(DIHE)=2827.430 E(IMPR)=55.778 E(VDW )=1803.181 E(ELEC)=-27360.436 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=56.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21673.575 grad(E)=0.926 E(BOND)=689.445 E(ANGL)=248.893 | | E(DIHE)=2827.408 E(IMPR)=55.886 E(VDW )=1803.445 E(ELEC)=-27361.071 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=56.051 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.709 grad(E)=0.670 E(BOND)=690.392 E(ANGL)=248.957 | | E(DIHE)=2827.188 E(IMPR)=55.719 E(VDW )=1805.092 E(ELEC)=-27365.363 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=55.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21676.069 grad(E)=0.920 E(BOND)=691.222 E(ANGL)=249.167 | | E(DIHE)=2827.061 E(IMPR)=56.096 E(VDW )=1806.131 E(ELEC)=-27367.988 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=55.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21678.093 grad(E)=1.254 E(BOND)=691.295 E(ANGL)=248.950 | | E(DIHE)=2827.056 E(IMPR)=56.326 E(VDW )=1808.893 E(ELEC)=-27372.685 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=55.846 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21678.160 grad(E)=1.054 E(BOND)=691.195 E(ANGL)=248.919 | | E(DIHE)=2827.054 E(IMPR)=56.089 E(VDW )=1808.464 E(ELEC)=-27371.975 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=55.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21679.462 grad(E)=1.315 E(BOND)=690.487 E(ANGL)=248.600 | | E(DIHE)=2827.012 E(IMPR)=56.484 E(VDW )=1810.989 E(ELEC)=-27375.112 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=55.808 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21679.678 grad(E)=0.912 E(BOND)=690.591 E(ANGL)=248.623 | | E(DIHE)=2827.020 E(IMPR)=55.976 E(VDW )=1810.285 E(ELEC)=-27374.255 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=55.822 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21681.401 grad(E)=0.608 E(BOND)=689.528 E(ANGL)=248.298 | | E(DIHE)=2826.849 E(IMPR)=55.673 E(VDW )=1811.756 E(ELEC)=-27375.628 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=55.802 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-21681.979 grad(E)=0.808 E(BOND)=688.841 E(ANGL)=248.204 | | E(DIHE)=2826.686 E(IMPR)=55.837 E(VDW )=1813.272 E(ELEC)=-27377.000 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=55.785 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21683.491 grad(E)=1.135 E(BOND)=688.355 E(ANGL)=248.668 | | E(DIHE)=2826.526 E(IMPR)=56.128 E(VDW )=1815.628 E(ELEC)=-27380.921 | | E(HARM)=0.000 E(CDIH)=6.377 E(NCS )=0.000 E(NOE )=55.747 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21683.530 grad(E)=0.975 E(BOND)=688.370 E(ANGL)=248.572 | | E(DIHE)=2826.546 E(IMPR)=55.940 E(VDW )=1815.303 E(ELEC)=-27380.390 | | E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=55.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.942 grad(E)=0.822 E(BOND)=688.384 E(ANGL)=249.153 | | E(DIHE)=2826.427 E(IMPR)=55.966 E(VDW )=1817.391 E(ELEC)=-27384.285 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=55.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21684.953 grad(E)=0.751 E(BOND)=688.357 E(ANGL)=249.087 | | E(DIHE)=2826.436 E(IMPR)=55.886 E(VDW )=1817.217 E(ELEC)=-27383.967 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=55.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21686.249 grad(E)=0.540 E(BOND)=687.946 E(ANGL)=248.896 | | E(DIHE)=2826.406 E(IMPR)=55.809 E(VDW )=1818.403 E(ELEC)=-27385.674 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=55.703 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21686.765 grad(E)=0.777 E(BOND)=687.765 E(ANGL)=248.861 | | E(DIHE)=2826.386 E(IMPR)=56.155 E(VDW )=1819.789 E(ELEC)=-27387.624 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=55.687 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21688.264 grad(E)=1.147 E(BOND)=687.045 E(ANGL)=248.486 | | E(DIHE)=2826.481 E(IMPR)=56.008 E(VDW )=1822.379 E(ELEC)=-27390.551 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=55.691 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21688.310 grad(E)=0.971 E(BOND)=687.092 E(ANGL)=248.502 | | E(DIHE)=2826.465 E(IMPR)=55.874 E(VDW )=1821.990 E(ELEC)=-27390.121 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=55.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21689.560 grad(E)=0.995 E(BOND)=687.104 E(ANGL)=248.368 | | E(DIHE)=2826.487 E(IMPR)=55.556 E(VDW )=1824.211 E(ELEC)=-27393.195 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=55.709 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21689.607 grad(E)=0.821 E(BOND)=687.061 E(ANGL)=248.362 | | E(DIHE)=2826.482 E(IMPR)=55.437 E(VDW )=1823.849 E(ELEC)=-27392.703 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=55.706 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21690.954 grad(E)=0.542 E(BOND)=687.590 E(ANGL)=248.314 | | E(DIHE)=2826.409 E(IMPR)=55.161 E(VDW )=1825.202 E(ELEC)=-27395.554 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=55.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21691.310 grad(E)=0.720 E(BOND)=688.249 E(ANGL)=248.426 | | E(DIHE)=2826.361 E(IMPR)=55.292 E(VDW )=1826.367 E(ELEC)=-27397.952 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=55.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21692.605 grad(E)=0.821 E(BOND)=689.380 E(ANGL)=248.312 | | E(DIHE)=2826.343 E(IMPR)=55.463 E(VDW )=1828.352 E(ELEC)=-27402.485 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=55.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21692.605 grad(E)=0.812 E(BOND)=689.364 E(ANGL)=248.311 | | E(DIHE)=2826.344 E(IMPR)=55.453 E(VDW )=1828.330 E(ELEC)=-27402.436 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=55.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21693.853 grad(E)=0.730 E(BOND)=690.133 E(ANGL)=247.973 | | E(DIHE)=2826.290 E(IMPR)=55.447 E(VDW )=1830.343 E(ELEC)=-27406.183 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=55.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21693.855 grad(E)=0.704 E(BOND)=690.096 E(ANGL)=247.979 | | E(DIHE)=2826.291 E(IMPR)=55.420 E(VDW )=1830.271 E(ELEC)=-27406.051 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=55.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.093 grad(E)=0.610 E(BOND)=689.879 E(ANGL)=247.521 | | E(DIHE)=2826.167 E(IMPR)=55.341 E(VDW )=1831.736 E(ELEC)=-27407.956 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=55.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21695.237 grad(E)=0.834 E(BOND)=689.885 E(ANGL)=247.387 | | E(DIHE)=2826.111 E(IMPR)=55.535 E(VDW )=1832.444 E(ELEC)=-27408.857 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=56.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21696.273 grad(E)=0.950 E(BOND)=689.834 E(ANGL)=247.248 | | E(DIHE)=2825.975 E(IMPR)=55.594 E(VDW )=1834.657 E(ELEC)=-27411.941 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=56.087 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21696.342 grad(E)=0.741 E(BOND)=689.797 E(ANGL)=247.244 | | E(DIHE)=2826.000 E(IMPR)=55.394 E(VDW )=1834.208 E(ELEC)=-27411.325 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=56.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21697.615 grad(E)=0.510 E(BOND)=689.872 E(ANGL)=247.400 | | E(DIHE)=2825.991 E(IMPR)=55.079 E(VDW )=1835.650 E(ELEC)=-27413.991 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=56.130 | | 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= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-21697.956 grad(E)=0.703 E(BOND)=690.168 E(ANGL)=247.693 | | E(DIHE)=2825.990 E(IMPR)=55.115 E(VDW )=1836.899 E(ELEC)=-27416.251 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=56.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21698.788 grad(E)=1.207 E(BOND)=690.360 E(ANGL)=248.149 | | E(DIHE)=2826.108 E(IMPR)=55.366 E(VDW )=1839.286 E(ELEC)=-27420.530 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=56.217 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21698.974 grad(E)=0.820 E(BOND)=690.222 E(ANGL)=247.959 | | E(DIHE)=2826.070 E(IMPR)=55.007 E(VDW )=1838.564 E(ELEC)=-27419.254 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=56.206 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21699.945 grad(E)=0.695 E(BOND)=690.080 E(ANGL)=248.091 | | E(DIHE)=2826.099 E(IMPR)=54.832 E(VDW )=1840.189 E(ELEC)=-27421.681 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=56.176 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21699.947 grad(E)=0.664 E(BOND)=690.077 E(ANGL)=248.079 | | E(DIHE)=2826.097 E(IMPR)=54.812 E(VDW )=1840.117 E(ELEC)=-27421.576 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=56.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21700.890 grad(E)=0.462 E(BOND)=689.647 E(ANGL)=247.894 | | E(DIHE)=2826.023 E(IMPR)=54.717 E(VDW )=1841.034 E(ELEC)=-27422.596 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=56.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-21701.170 grad(E)=0.644 E(BOND)=689.408 E(ANGL)=247.828 | | E(DIHE)=2825.962 E(IMPR)=54.925 E(VDW )=1841.889 E(ELEC)=-27423.527 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=56.078 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21702.265 grad(E)=0.821 E(BOND)=689.023 E(ANGL)=247.578 | | E(DIHE)=2825.917 E(IMPR)=55.050 E(VDW )=1843.530 E(ELEC)=-27425.651 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=56.018 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21702.267 grad(E)=0.783 E(BOND)=689.028 E(ANGL)=247.581 | | E(DIHE)=2825.919 E(IMPR)=55.015 E(VDW )=1843.453 E(ELEC)=-27425.554 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=56.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.160 grad(E)=0.784 E(BOND)=689.197 E(ANGL)=247.514 | | E(DIHE)=2825.950 E(IMPR)=54.960 E(VDW )=1845.021 E(ELEC)=-27428.111 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=55.996 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21703.192 grad(E)=0.650 E(BOND)=689.139 E(ANGL)=247.503 | | E(DIHE)=2825.944 E(IMPR)=54.856 E(VDW )=1844.771 E(ELEC)=-27427.710 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=55.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21704.167 grad(E)=0.450 E(BOND)=689.487 E(ANGL)=247.579 | | E(DIHE)=2826.003 E(IMPR)=54.623 E(VDW )=1845.629 E(ELEC)=-27429.860 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=56.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-21704.549 grad(E)=0.618 E(BOND)=690.131 E(ANGL)=247.829 | | E(DIHE)=2826.076 E(IMPR)=54.625 E(VDW )=1846.618 E(ELEC)=-27432.279 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=56.036 | | 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= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-21705.525 grad(E)=0.947 E(BOND)=690.831 E(ANGL)=247.764 | | E(DIHE)=2826.145 E(IMPR)=54.718 E(VDW )=1848.132 E(ELEC)=-27435.585 | | E(HARM)=0.000 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=56.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21705.568 grad(E)=0.779 E(BOND)=690.666 E(ANGL)=247.743 | | E(DIHE)=2826.130 E(IMPR)=54.581 E(VDW )=1847.870 E(ELEC)=-27435.025 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=56.038 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21706.357 grad(E)=0.829 E(BOND)=691.230 E(ANGL)=247.602 | | E(DIHE)=2826.103 E(IMPR)=54.563 E(VDW )=1849.149 E(ELEC)=-27437.454 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=56.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21706.399 grad(E)=0.661 E(BOND)=691.093 E(ANGL)=247.604 | | E(DIHE)=2826.107 E(IMPR)=54.443 E(VDW )=1848.910 E(ELEC)=-27437.008 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=56.043 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21707.274 grad(E)=0.445 E(BOND)=691.233 E(ANGL)=247.435 | | E(DIHE)=2826.045 E(IMPR)=54.305 E(VDW )=1849.679 E(ELEC)=-27438.412 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=56.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21707.513 grad(E)=0.600 E(BOND)=691.490 E(ANGL)=247.378 | | E(DIHE)=2825.999 E(IMPR)=54.450 E(VDW )=1850.354 E(ELEC)=-27439.617 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=56.077 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21708.623 grad(E)=0.573 E(BOND)=691.840 E(ANGL)=247.638 | | E(DIHE)=2826.022 E(IMPR)=54.400 E(VDW )=1851.662 E(ELEC)=-27442.666 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=56.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21708.672 grad(E)=0.705 E(BOND)=692.005 E(ANGL)=247.753 | | E(DIHE)=2826.031 E(IMPR)=54.492 E(VDW )=1852.009 E(ELEC)=-27443.458 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=56.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21709.150 grad(E)=1.178 E(BOND)=692.338 E(ANGL)=248.330 | | E(DIHE)=2826.071 E(IMPR)=55.058 E(VDW )=1853.659 E(ELEC)=-27447.155 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=56.271 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21709.402 grad(E)=0.694 E(BOND)=692.158 E(ANGL)=248.076 | | E(DIHE)=2826.054 E(IMPR)=54.530 E(VDW )=1853.041 E(ELEC)=-27445.789 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=56.235 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21710.421 grad(E)=0.453 E(BOND)=691.922 E(ANGL)=248.207 | | E(DIHE)=2826.087 E(IMPR)=54.346 E(VDW )=1854.025 E(ELEC)=-27447.546 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=56.271 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21710.667 grad(E)=0.597 E(BOND)=691.922 E(ANGL)=248.435 | | E(DIHE)=2826.118 E(IMPR)=54.408 E(VDW )=1854.814 E(ELEC)=-27448.920 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=56.301 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21711.369 grad(E)=0.916 E(BOND)=691.334 E(ANGL)=247.933 | | E(DIHE)=2826.212 E(IMPR)=54.676 E(VDW )=1856.197 E(ELEC)=-27450.288 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=56.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21711.415 grad(E)=0.724 E(BOND)=691.417 E(ANGL)=248.009 | | E(DIHE)=2826.192 E(IMPR)=54.502 E(VDW )=1855.919 E(ELEC)=-27450.017 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=56.314 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.228 grad(E)=0.514 E(BOND)=690.929 E(ANGL)=247.544 | | E(DIHE)=2826.255 E(IMPR)=54.350 E(VDW )=1857.139 E(ELEC)=-27451.011 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=56.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21712.234 grad(E)=0.558 E(BOND)=690.901 E(ANGL)=247.512 | | E(DIHE)=2826.261 E(IMPR)=54.374 E(VDW )=1857.254 E(ELEC)=-27451.103 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=56.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.963 grad(E)=0.405 E(BOND)=690.649 E(ANGL)=247.500 | | E(DIHE)=2826.286 E(IMPR)=54.245 E(VDW )=1858.140 E(ELEC)=-27452.329 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=56.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21713.205 grad(E)=0.588 E(BOND)=690.537 E(ANGL)=247.581 | | E(DIHE)=2826.315 E(IMPR)=54.342 E(VDW )=1859.032 E(ELEC)=-27453.541 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=56.301 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21713.987 grad(E)=0.731 E(BOND)=690.697 E(ANGL)=248.062 | | E(DIHE)=2826.278 E(IMPR)=54.392 E(VDW )=1860.851 E(ELEC)=-27456.731 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=56.275 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21714.018 grad(E)=0.605 E(BOND)=690.636 E(ANGL)=247.960 | | E(DIHE)=2826.283 E(IMPR)=54.292 E(VDW )=1860.553 E(ELEC)=-27456.214 | | E(HARM)=0.000 E(CDIH)=6.194 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21714.824 grad(E)=0.600 E(BOND)=690.862 E(ANGL)=248.056 | | E(DIHE)=2826.272 E(IMPR)=54.273 E(VDW )=1862.030 E(ELEC)=-27458.727 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=56.249 | | 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 =-21714.824 grad(E)=0.596 E(BOND)=690.859 E(ANGL)=248.054 | | E(DIHE)=2826.272 E(IMPR)=54.270 E(VDW )=1862.019 E(ELEC)=-27458.709 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=56.249 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21715.670 grad(E)=0.544 E(BOND)=690.896 E(ANGL)=247.687 | | E(DIHE)=2826.220 E(IMPR)=54.208 E(VDW )=1863.459 E(ELEC)=-27460.485 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=56.206 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21715.676 grad(E)=0.592 E(BOND)=690.919 E(ANGL)=247.665 | | E(DIHE)=2826.216 E(IMPR)=54.239 E(VDW )=1863.595 E(ELEC)=-27460.650 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=56.202 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21716.218 grad(E)=0.868 E(BOND)=691.144 E(ANGL)=247.405 | | E(DIHE)=2826.231 E(IMPR)=54.514 E(VDW )=1865.082 E(ELEC)=-27462.883 | | E(HARM)=0.000 E(CDIH)=6.124 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21716.299 grad(E)=0.618 E(BOND)=691.046 E(ANGL)=247.447 | | E(DIHE)=2826.225 E(IMPR)=54.290 E(VDW )=1864.685 E(ELEC)=-27462.294 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=56.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21717.070 grad(E)=0.429 E(BOND)=691.431 E(ANGL)=247.418 | | E(DIHE)=2826.262 E(IMPR)=54.145 E(VDW )=1865.739 E(ELEC)=-27464.344 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=56.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21717.117 grad(E)=0.529 E(BOND)=691.607 E(ANGL)=247.445 | | E(DIHE)=2826.275 E(IMPR)=54.193 E(VDW )=1866.073 E(ELEC)=-27464.984 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=56.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21717.717 grad(E)=0.647 E(BOND)=692.326 E(ANGL)=247.569 | | E(DIHE)=2826.264 E(IMPR)=54.272 E(VDW )=1867.016 E(ELEC)=-27467.446 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=56.141 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21717.717 grad(E)=0.648 E(BOND)=692.327 E(ANGL)=247.569 | | E(DIHE)=2826.264 E(IMPR)=54.273 E(VDW )=1867.017 E(ELEC)=-27467.450 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=56.141 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21718.370 grad(E)=0.477 E(BOND)=692.998 E(ANGL)=247.763 | | E(DIHE)=2826.234 E(IMPR)=54.140 E(VDW )=1867.932 E(ELEC)=-27469.739 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=56.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21718.375 grad(E)=0.520 E(BOND)=693.077 E(ANGL)=247.790 | | E(DIHE)=2826.231 E(IMPR)=54.160 E(VDW )=1868.021 E(ELEC)=-27469.958 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=56.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.006 grad(E)=0.364 E(BOND)=692.915 E(ANGL)=247.707 | | E(DIHE)=2826.219 E(IMPR)=54.042 E(VDW )=1868.598 E(ELEC)=-27470.785 | | E(HARM)=0.000 E(CDIH)=6.132 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.216 grad(E)=0.510 E(BOND)=692.873 E(ANGL)=247.705 | | E(DIHE)=2826.213 E(IMPR)=54.120 E(VDW )=1869.183 E(ELEC)=-27471.604 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=56.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0004 ----------------------- | Etotal =-21719.938 grad(E)=0.622 E(BOND)=692.469 E(ANGL)=247.442 | | E(DIHE)=2826.210 E(IMPR)=54.295 E(VDW )=1870.247 E(ELEC)=-27472.877 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=56.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21719.947 grad(E)=0.558 E(BOND)=692.487 E(ANGL)=247.454 | | E(DIHE)=2826.209 E(IMPR)=54.238 E(VDW )=1870.139 E(ELEC)=-27472.751 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=56.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21720.273 grad(E)=0.916 E(BOND)=692.445 E(ANGL)=247.426 | | E(DIHE)=2826.218 E(IMPR)=54.564 E(VDW )=1871.015 E(ELEC)=-27474.241 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=56.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21720.417 grad(E)=0.555 E(BOND)=692.420 E(ANGL)=247.410 | | E(DIHE)=2826.213 E(IMPR)=54.260 E(VDW )=1870.700 E(ELEC)=-27473.712 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=56.186 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.054 grad(E)=0.355 E(BOND)=692.450 E(ANGL)=247.501 | | E(DIHE)=2826.164 E(IMPR)=54.130 E(VDW )=1871.230 E(ELEC)=-27474.865 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=56.212 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21721.151 grad(E)=0.460 E(BOND)=692.554 E(ANGL)=247.608 | | E(DIHE)=2826.139 E(IMPR)=54.167 E(VDW )=1871.539 E(ELEC)=-27475.521 | | E(HARM)=0.000 E(CDIH)=6.136 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21721.690 grad(E)=0.558 E(BOND)=692.093 E(ANGL)=247.595 | | E(DIHE)=2826.057 E(IMPR)=54.233 E(VDW )=1872.148 E(ELEC)=-27476.228 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=56.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21721.693 grad(E)=0.602 E(BOND)=692.065 E(ANGL)=247.600 | | E(DIHE)=2826.051 E(IMPR)=54.262 E(VDW )=1872.199 E(ELEC)=-27476.285 | | E(HARM)=0.000 E(CDIH)=6.157 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.209 grad(E)=0.476 E(BOND)=691.637 E(ANGL)=247.550 | | E(DIHE)=2826.028 E(IMPR)=54.192 E(VDW )=1872.843 E(ELEC)=-27476.918 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=56.285 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21722.210 grad(E)=0.453 E(BOND)=691.652 E(ANGL)=247.549 | | E(DIHE)=2826.029 E(IMPR)=54.180 E(VDW )=1872.812 E(ELEC)=-27476.888 | | E(HARM)=0.000 E(CDIH)=6.173 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.682 grad(E)=0.328 E(BOND)=691.503 E(ANGL)=247.361 | | E(DIHE)=2826.063 E(IMPR)=54.120 E(VDW )=1873.110 E(ELEC)=-27477.289 | | E(HARM)=0.000 E(CDIH)=6.167 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= 158 ------ stepsize= 0.0003 ----------------------- | Etotal =-21722.980 grad(E)=0.440 E(BOND)=691.431 E(ANGL)=247.171 | | E(DIHE)=2826.125 E(IMPR)=54.180 E(VDW )=1873.610 E(ELEC)=-27477.939 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=56.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21723.498 grad(E)=0.714 E(BOND)=692.064 E(ANGL)=247.313 | | E(DIHE)=2826.162 E(IMPR)=54.357 E(VDW )=1874.475 E(ELEC)=-27480.248 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=56.260 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21723.545 grad(E)=0.545 E(BOND)=691.881 E(ANGL)=247.254 | | E(DIHE)=2826.152 E(IMPR)=54.229 E(VDW )=1874.278 E(ELEC)=-27479.732 | | E(HARM)=0.000 E(CDIH)=6.128 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.905 grad(E)=0.709 E(BOND)=692.519 E(ANGL)=247.436 | | E(DIHE)=2826.129 E(IMPR)=54.306 E(VDW )=1874.957 E(ELEC)=-27481.603 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=56.252 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21723.960 grad(E)=0.500 E(BOND)=692.323 E(ANGL)=247.372 | | E(DIHE)=2826.134 E(IMPR)=54.181 E(VDW )=1874.775 E(ELEC)=-27481.106 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=56.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21724.449 grad(E)=0.341 E(BOND)=692.559 E(ANGL)=247.359 | | E(DIHE)=2826.084 E(IMPR)=54.046 E(VDW )=1875.144 E(ELEC)=-27481.990 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=56.254 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21724.542 grad(E)=0.460 E(BOND)=692.774 E(ANGL)=247.392 | | E(DIHE)=2826.052 E(IMPR)=54.076 E(VDW )=1875.392 E(ELEC)=-27482.572 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=56.254 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21725.081 grad(E)=0.478 E(BOND)=692.842 E(ANGL)=247.079 | | E(DIHE)=2825.941 E(IMPR)=54.053 E(VDW )=1875.814 E(ELEC)=-27483.153 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=56.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21725.085 grad(E)=0.525 E(BOND)=692.862 E(ANGL)=247.056 | | E(DIHE)=2825.930 E(IMPR)=54.078 E(VDW )=1875.858 E(ELEC)=-27483.212 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=56.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.475 grad(E)=0.606 E(BOND)=692.955 E(ANGL)=246.637 | | E(DIHE)=2825.832 E(IMPR)=54.228 E(VDW )=1876.309 E(ELEC)=-27483.761 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=56.234 | | 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 =-21725.509 grad(E)=0.459 E(BOND)=692.912 E(ANGL)=246.716 | | E(DIHE)=2825.853 E(IMPR)=54.115 E(VDW )=1876.208 E(ELEC)=-27483.641 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=56.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.976 grad(E)=0.307 E(BOND)=693.048 E(ANGL)=246.632 | | E(DIHE)=2825.892 E(IMPR)=54.063 E(VDW )=1876.439 E(ELEC)=-27484.367 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=56.216 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21726.083 grad(E)=0.414 E(BOND)=693.227 E(ANGL)=246.619 | | E(DIHE)=2825.924 E(IMPR)=54.131 E(VDW )=1876.620 E(ELEC)=-27484.915 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=56.199 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21726.576 grad(E)=0.461 E(BOND)=693.352 E(ANGL)=246.850 | | E(DIHE)=2825.958 E(IMPR)=54.106 E(VDW )=1876.807 E(ELEC)=-27485.977 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=56.182 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21726.578 grad(E)=0.488 E(BOND)=693.366 E(ANGL)=246.869 | | E(DIHE)=2825.960 E(IMPR)=54.119 E(VDW )=1876.819 E(ELEC)=-27486.040 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=56.182 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.996 grad(E)=0.513 E(BOND)=693.149 E(ANGL)=247.076 | | E(DIHE)=2825.878 E(IMPR)=54.177 E(VDW )=1876.981 E(ELEC)=-27486.605 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=56.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21727.006 grad(E)=0.440 E(BOND)=693.165 E(ANGL)=247.039 | | E(DIHE)=2825.889 E(IMPR)=54.128 E(VDW )=1876.958 E(ELEC)=-27486.531 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=56.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.427 grad(E)=0.397 E(BOND)=692.561 E(ANGL)=246.951 | | E(DIHE)=2825.810 E(IMPR)=54.161 E(VDW )=1877.056 E(ELEC)=-27486.298 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=56.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21727.448 grad(E)=0.491 E(BOND)=692.418 E(ANGL)=246.941 | | E(DIHE)=2825.790 E(IMPR)=54.223 E(VDW )=1877.084 E(ELEC)=-27486.233 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=56.145 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.798 grad(E)=0.536 E(BOND)=691.777 E(ANGL)=246.919 | | E(DIHE)=2825.749 E(IMPR)=54.243 E(VDW )=1877.135 E(ELEC)=-27485.918 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=56.098 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21727.814 grad(E)=0.436 E(BOND)=691.873 E(ANGL)=246.914 | | E(DIHE)=2825.756 E(IMPR)=54.189 E(VDW )=1877.125 E(ELEC)=-27485.973 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=56.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.216 grad(E)=0.311 E(BOND)=691.690 E(ANGL)=247.033 | | E(DIHE)=2825.756 E(IMPR)=54.066 E(VDW )=1877.099 E(ELEC)=-27486.125 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=56.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21728.291 grad(E)=0.428 E(BOND)=691.619 E(ANGL)=247.144 | | E(DIHE)=2825.758 E(IMPR)=54.082 E(VDW )=1877.085 E(ELEC)=-27486.222 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=56.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21728.696 grad(E)=0.554 E(BOND)=691.866 E(ANGL)=247.435 | | E(DIHE)=2825.750 E(IMPR)=54.143 E(VDW )=1876.992 E(ELEC)=-27487.049 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=55.958 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21728.702 grad(E)=0.491 E(BOND)=691.828 E(ANGL)=247.397 | | E(DIHE)=2825.750 E(IMPR)=54.106 E(VDW )=1877.001 E(ELEC)=-27486.960 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=55.966 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.069 grad(E)=0.448 E(BOND)=692.127 E(ANGL)=247.546 | | E(DIHE)=2825.776 E(IMPR)=54.073 E(VDW )=1876.875 E(ELEC)=-27487.578 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=55.914 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21729.073 grad(E)=0.402 E(BOND)=692.089 E(ANGL)=247.526 | | E(DIHE)=2825.774 E(IMPR)=54.050 E(VDW )=1876.887 E(ELEC)=-27487.518 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=55.919 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.443 grad(E)=0.282 E(BOND)=692.118 E(ANGL)=247.404 | | E(DIHE)=2825.849 E(IMPR)=53.895 E(VDW )=1876.737 E(ELEC)=-27487.554 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=55.902 | | 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= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.562 grad(E)=0.397 E(BOND)=692.227 E(ANGL)=247.336 | | E(DIHE)=2825.925 E(IMPR)=53.841 E(VDW )=1876.595 E(ELEC)=-27487.585 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=55.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21729.760 grad(E)=0.812 E(BOND)=692.539 E(ANGL)=247.164 | | E(DIHE)=2825.926 E(IMPR)=54.056 E(VDW )=1876.320 E(ELEC)=-27487.887 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=55.860 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21729.863 grad(E)=0.490 E(BOND)=692.394 E(ANGL)=247.208 | | E(DIHE)=2825.925 E(IMPR)=53.854 E(VDW )=1876.420 E(ELEC)=-27487.778 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=55.869 | | 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= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-21730.254 grad(E)=0.295 E(BOND)=692.673 E(ANGL)=247.172 | | E(DIHE)=2825.896 E(IMPR)=53.787 E(VDW )=1876.242 E(ELEC)=-27488.139 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=55.846 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21730.292 grad(E)=0.364 E(BOND)=692.831 E(ANGL)=247.180 | | E(DIHE)=2825.885 E(IMPR)=53.818 E(VDW )=1876.168 E(ELEC)=-27488.291 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=55.836 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.651 grad(E)=0.261 E(BOND)=693.083 E(ANGL)=247.325 | | E(DIHE)=2825.935 E(IMPR)=53.794 E(VDW )=1876.027 E(ELEC)=-27488.888 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=55.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.781 grad(E)=0.375 E(BOND)=693.438 E(ANGL)=247.538 | | E(DIHE)=2825.991 E(IMPR)=53.856 E(VDW )=1875.883 E(ELEC)=-27489.518 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=55.813 | | 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= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-21731.125 grad(E)=0.539 E(BOND)=693.410 E(ANGL)=247.507 | | E(DIHE)=2825.902 E(IMPR)=54.090 E(VDW )=1875.603 E(ELEC)=-27489.708 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=55.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21731.158 grad(E)=0.408 E(BOND)=693.390 E(ANGL)=247.498 | | E(DIHE)=2825.922 E(IMPR)=53.974 E(VDW )=1875.665 E(ELEC)=-27489.666 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=55.833 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21731.426 grad(E)=0.550 E(BOND)=692.945 E(ANGL)=247.365 | | E(DIHE)=2825.895 E(IMPR)=54.034 E(VDW )=1875.441 E(ELEC)=-27489.253 | | E(HARM)=0.000 E(CDIH)=6.268 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21731.450 grad(E)=0.417 E(BOND)=693.028 E(ANGL)=247.383 | | E(DIHE)=2825.901 E(IMPR)=53.967 E(VDW )=1875.490 E(ELEC)=-27489.347 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=55.869 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21731.813 grad(E)=0.291 E(BOND)=692.506 E(ANGL)=247.231 | | E(DIHE)=2825.910 E(IMPR)=53.884 E(VDW )=1875.312 E(ELEC)=-27488.833 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=55.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21731.834 grad(E)=0.358 E(BOND)=692.366 E(ANGL)=247.199 | | E(DIHE)=2825.914 E(IMPR)=53.907 E(VDW )=1875.258 E(ELEC)=-27488.671 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=55.919 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21732.222 grad(E)=0.264 E(BOND)=692.164 E(ANGL)=247.280 | | E(DIHE)=2825.956 E(IMPR)=53.849 E(VDW )=1875.054 E(ELEC)=-27488.693 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=55.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21732.277 grad(E)=0.359 E(BOND)=692.111 E(ANGL)=247.361 | | E(DIHE)=2825.980 E(IMPR)=53.869 E(VDW )=1874.945 E(ELEC)=-27488.703 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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 | ------------------------------------------------------------------------------- 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 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.941 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.381 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.241 E(NOE)= 2.894 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.494 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.224 E(NOE)= 2.512 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.286 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.296 E(NOE)= 4.377 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.295 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.215 E(NOE)= 2.318 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.554 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.204 E(NOE)= 2.072 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.913 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.957 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.157 E(NOE)= 1.238 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.713 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.941 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.244 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.597 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.147 E(NOE)= 1.080 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.381 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.241 E(NOE)= 2.894 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.422 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.122 E(NOE)= 0.740 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.843 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.143 E(NOE)= 1.016 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.494 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.224 E(NOE)= 2.512 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.718 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.168 E(NOE)= 1.418 ========== spectrum 1 restraint 194 ========== 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)= 0.574 ========== spectrum 1 restraint 198 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.308 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.168 E(NOE)= 1.409 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.276 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.106 E(NOE)= 0.561 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.286 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.296 E(NOE)= 4.377 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.924 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.154 E(NOE)= 1.192 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.217 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.177 E(NOE)= 1.565 ========== spectrum 1 restraint 347 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG1 R= 4.203 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.103 E(NOE)= 0.529 ========== spectrum 1 restraint 376 ========== set-i-atoms 38 LYS HD1 38 LYS HD2 set-j-atoms 100 GLU HG1 R= 6.111 NOE= 0.00 (- 0.00/+ 6.00) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.612 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.142 E(NOE)= 1.014 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.137 E(NOE)= 0.933 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.507 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.147 E(NOE)= 1.076 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.856 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.463 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.163 E(NOE)= 1.324 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.179 E(NOE)= 1.604 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.632 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.152 E(NOE)= 1.154 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.388 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.178 E(NOE)= 1.576 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.416 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.176 E(NOE)= 1.552 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.525 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.295 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.215 E(NOE)= 2.318 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.246 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.146 E(NOE)= 1.059 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.554 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.204 E(NOE)= 2.072 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 34 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 34 of 1468 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 $RMS_NOE set to 0.276133E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 106.003 Energy= 0.011 C= 1.000 Equil= 132.000 Delta= 5.997 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.741 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.741288 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.266 1.329 -0.063 1.001 250.000 ( 80 N | 80 CA ) 1.408 1.458 -0.050 0.634 250.000 ( 97 N | 97 CA ) 1.403 1.458 -0.055 0.767 250.000 ( 98 C | 99 N ) 1.278 1.329 -0.051 0.663 250.000 ( 123 N | 123 CA ) 1.400 1.458 -0.058 0.844 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188827E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 102.681 111.140 -8.458 5.448 250.000 ( 13 CB | 13 OG | 13 HG ) 104.106 109.497 -5.391 0.443 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.993 109.283 -5.290 0.426 50.000 ( 31 HN | 31 N | 31 CA ) 114.039 119.237 -5.197 0.411 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.156 109.283 -6.128 0.572 50.000 ( 30 C | 31 N | 31 HN ) 124.726 119.249 5.477 0.457 50.000 ( 38 HN | 38 N | 38 CA ) 114.197 119.237 -5.039 0.387 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.182 108.724 -6.542 0.652 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.408 108.724 5.685 0.492 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.169 108.693 5.476 0.457 50.000 ( 42 HB | 42 CB | 42 CG1 ) 102.782 108.128 -5.346 0.435 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.580 109.500 -5.920 0.534 50.000 ( 74 N | 74 CA | 74 HA ) 115.277 108.051 7.226 0.795 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.207 108.724 -11.516 2.020 50.000 ( 80 HN | 80 N | 80 CA ) 113.610 119.237 -5.626 0.482 50.000 ( 79 C | 80 N | 80 HN ) 124.433 119.249 5.184 0.409 50.000 ( 97 HN | 97 N | 97 CA ) 113.470 119.237 -5.766 0.506 50.000 ( 105 CA | 105 CB | 105 HB2 ) 104.226 109.283 -5.058 0.390 50.000 ( 116 CB | 116 CG | 116 HG2 ) 103.527 108.724 -5.197 0.411 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.812 109.283 -6.471 0.638 50.000 ( 123 HN | 123 N | 123 CA ) 111.557 119.237 -7.680 0.898 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.045 109.283 -5.239 0.418 50.000 ( 122 C | 123 N | 123 HN ) 126.845 119.249 7.596 0.879 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.066 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06625 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) -171.238 180.000 -8.762 2.339 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 172.817 180.000 7.183 1.572 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -170.961 180.000 -9.039 2.489 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.851 180.000 6.149 1.152 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.902 180.000 -5.098 0.792 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.579 180.000 -5.421 0.895 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 174.604 180.000 5.396 0.887 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 171.072 180.000 8.928 2.428 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.132 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13178 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3876 atoms have been selected out of 5836 SELRPN: 3876 atoms have been selected out of 5836 SELRPN: 3876 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5836 SELRPN: 1960 atoms have been selected out of 5836 SELRPN: 1960 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 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 5836 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11628 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21900.901 grad(E)=2.592 E(BOND)=692.111 E(ANGL)=130.593 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1874.945 E(ELEC)=-27488.703 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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 813229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4761 ----------------------- | Etotal =2105.036 grad(E)=108.122 E(BOND)=9556.576 E(ANGL)=14760.294 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=2601.755 E(ELEC)=-27703.742 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-21901.004 grad(E)=2.597 E(BOND)=692.681 E(ANGL)=130.777 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1874.759 E(ELEC)=-27489.375 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21901.180 grad(E)=2.594 E(BOND)=693.014 E(ANGL)=130.678 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1874.579 E(ELEC)=-27489.605 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-21901.352 grad(E)=2.600 E(BOND)=693.943 E(ANGL)=130.519 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1874.178 E(ELEC)=-27490.146 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21901.876 grad(E)=2.594 E(BOND)=693.759 E(ANGL)=130.425 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1873.842 E(ELEC)=-27490.055 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-21902.060 grad(E)=2.596 E(BOND)=693.798 E(ANGL)=130.365 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1873.571 E(ELEC)=-27489.948 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-21902.195 grad(E)=2.616 E(BOND)=692.928 E(ANGL)=131.515 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1872.936 E(ELEC)=-27489.728 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-21902.305 grad(E)=2.598 E(BOND)=693.195 E(ANGL)=130.982 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1873.180 E(ELEC)=-27489.816 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21902.387 grad(E)=2.600 E(BOND)=691.142 E(ANGL)=130.407 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1872.654 E(ELEC)=-27486.743 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-21902.452 grad(E)=2.592 E(BOND)=691.917 E(ANGL)=130.586 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1872.860 E(ELEC)=-27487.969 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21902.528 grad(E)=2.592 E(BOND)=691.826 E(ANGL)=130.555 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1872.765 E(ELEC)=-27487.828 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 13 ------ stepsize= 0.0034 ----------------------- | Etotal =-21903.004 grad(E)=2.595 E(BOND)=691.137 E(ANGL)=130.293 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1871.952 E(ELEC)=-27486.539 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 14 ------ stepsize= 0.0025 ----------------------- | Etotal =-21903.107 grad(E)=2.604 E(BOND)=690.785 E(ANGL)=130.129 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1871.404 E(ELEC)=-27485.579 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =-21903.201 grad(E)=2.634 E(BOND)=694.364 E(ANGL)=132.791 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1870.199 E(ELEC)=-27490.709 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 16 ------ stepsize= -0.0005 ----------------------- | Etotal =-21903.460 grad(E)=2.599 E(BOND)=692.600 E(ANGL)=131.417 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1870.725 E(ELEC)=-27488.356 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-21903.593 grad(E)=2.595 E(BOND)=691.777 E(ANGL)=130.231 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1870.091 E(ELEC)=-27485.845 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 18 ------ stepsize= -0.0002 ----------------------- | Etotal =-21903.623 grad(E)=2.591 E(BOND)=691.987 E(ANGL)=130.563 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1870.279 E(ELEC)=-27486.607 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-21903.674 grad(E)=2.591 E(BOND)=692.081 E(ANGL)=130.478 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1870.130 E(ELEC)=-27486.516 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 20 ------ stepsize= 0.0033 ----------------------- | Etotal =-21904.016 grad(E)=2.595 E(BOND)=692.978 E(ANGL)=129.741 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1868.804 E(ELEC)=-27485.694 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 21 ------ stepsize= 0.0038 ----------------------- | Etotal =-21904.155 grad(E)=2.609 E(BOND)=694.136 E(ANGL)=128.973 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1867.309 E(ELEC)=-27484.726 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-21904.337 grad(E)=2.614 E(BOND)=699.396 E(ANGL)=131.761 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1864.753 E(ELEC)=-27490.401 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-21904.475 grad(E)=2.596 E(BOND)=697.255 E(ANGL)=130.527 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1865.747 E(ELEC)=-27488.158 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 0.0004 ----------------------- | Etotal =-21904.619 grad(E)=2.592 E(BOND)=695.353 E(ANGL)=130.487 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1865.323 E(ELEC)=-27485.936 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-21904.691 grad(E)=2.593 E(BOND)=692.881 E(ANGL)=130.448 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1864.756 E(ELEC)=-27482.930 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-21904.817 grad(E)=2.593 E(BOND)=690.452 E(ANGL)=130.636 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1864.059 E(ELEC)=-27480.118 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-21904.819 grad(E)=2.594 E(BOND)=690.119 E(ANGL)=130.668 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1863.960 E(ELEC)=-27479.720 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 28 ------ stepsize= 0.0008 ----------------------- | Etotal =-21904.934 grad(E)=2.598 E(BOND)=688.922 E(ANGL)=130.999 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1863.402 E(ELEC)=-27478.410 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21904.935 grad(E)=2.596 E(BOND)=689.030 E(ANGL)=130.961 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1863.454 E(ELEC)=-27478.533 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-21905.132 grad(E)=2.594 E(BOND)=688.907 E(ANGL)=130.913 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1863.122 E(ELEC)=-27478.228 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-21905.320 grad(E)=2.601 E(BOND)=688.767 E(ANGL)=130.873 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1862.389 E(ELEC)=-27477.502 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 32 ------ stepsize= 0.0008 ----------------------- | Etotal =-21905.723 grad(E)=2.591 E(BOND)=691.917 E(ANGL)=130.743 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1861.445 E(ELEC)=-27479.983 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21905.724 grad(E)=2.591 E(BOND)=692.088 E(ANGL)=130.739 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1861.400 E(ELEC)=-27480.105 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-21905.772 grad(E)=2.596 E(BOND)=691.698 E(ANGL)=129.988 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1861.106 E(ELEC)=-27478.718 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-21905.776 grad(E)=2.593 E(BOND)=691.779 E(ANGL)=130.138 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1861.169 E(ELEC)=-27479.016 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-21905.875 grad(E)=2.593 E(BOND)=692.123 E(ANGL)=130.124 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1860.930 E(ELEC)=-27479.206 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 37 ------ stepsize= 0.0027 ----------------------- | Etotal =-21906.351 grad(E)=2.596 E(BOND)=695.476 E(ANGL)=130.056 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1858.834 E(ELEC)=-27480.871 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 38 ------ stepsize= 0.0016 ----------------------- | Etotal =-21906.390 grad(E)=2.612 E(BOND)=694.344 E(ANGL)=131.948 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1856.857 E(ELEC)=-27479.693 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 39 ------ stepsize= -0.0007 ----------------------- | Etotal =-21906.621 grad(E)=2.594 E(BOND)=694.706 E(ANGL)=131.002 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1857.789 E(ELEC)=-27480.272 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-21906.616 grad(E)=2.606 E(BOND)=688.989 E(ANGL)=129.102 | | E(DIHE)=2825.980 E(IMPR)=2.013 E(VDW )=1857.003 E(ELEC)=-27471.865 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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 | ------------------------------------------------------------------------------- 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 5836 X-PLOR> vector do (refx=x) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5836 SELRPN: 0 atoms have been selected out of 5836 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17508 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14924 exclusions, 5050 interactions(1-4) and 9874 GB exclusions NBONDS: found 813146 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 =-24167.405 grad(E)=2.355 E(BOND)=694.706 E(ANGL)=131.002 | | E(DIHE)=565.196 E(IMPR)=2.013 E(VDW )=1857.789 E(ELEC)=-27480.272 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=55.967 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24176.568 grad(E)=2.001 E(BOND)=690.333 E(ANGL)=131.130 | | E(DIHE)=565.415 E(IMPR)=2.106 E(VDW )=1856.432 E(ELEC)=-27482.891 | | E(HARM)=0.010 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=55.722 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24197.638 grad(E)=2.375 E(BOND)=683.655 E(ANGL)=137.584 | | E(DIHE)=566.647 E(IMPR)=2.743 E(VDW )=1850.042 E(ELEC)=-27495.870 | | E(HARM)=0.348 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=54.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24229.024 grad(E)=1.800 E(BOND)=677.397 E(ANGL)=157.002 | | E(DIHE)=566.816 E(IMPR)=4.614 E(VDW )=1842.016 E(ELEC)=-27530.173 | | E(HARM)=1.538 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=47.979 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24229.097 grad(E)=1.899 E(BOND)=678.094 E(ANGL)=158.311 | | E(DIHE)=566.828 E(IMPR)=4.737 E(VDW )=1841.649 E(ELEC)=-27531.917 | | E(HARM)=1.626 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=47.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24254.858 grad(E)=1.618 E(BOND)=673.180 E(ANGL)=162.976 | | E(DIHE)=567.813 E(IMPR)=7.231 E(VDW )=1831.084 E(ELEC)=-27546.105 | | E(HARM)=3.136 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=42.937 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24258.153 grad(E)=2.184 E(BOND)=676.236 E(ANGL)=167.700 | | E(DIHE)=568.379 E(IMPR)=8.809 E(VDW )=1826.256 E(ELEC)=-27553.230 | | E(HARM)=4.210 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=40.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24272.215 grad(E)=2.380 E(BOND)=686.319 E(ANGL)=179.385 | | E(DIHE)=569.354 E(IMPR)=14.771 E(VDW )=1810.491 E(ELEC)=-27581.908 | | E(HARM)=8.382 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=36.438 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-24277.565 grad(E)=1.445 E(BOND)=676.062 E(ANGL)=173.781 | | E(DIHE)=568.990 E(IMPR)=12.523 E(VDW )=1815.502 E(ELEC)=-27572.173 | | E(HARM)=6.720 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=37.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24289.021 grad(E)=1.131 E(BOND)=675.122 E(ANGL)=171.456 | | E(DIHE)=569.002 E(IMPR)=13.923 E(VDW )=1811.873 E(ELEC)=-27577.792 | | E(HARM)=7.673 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=36.993 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24291.053 grad(E)=1.513 E(BOND)=677.803 E(ANGL)=171.151 | | E(DIHE)=569.027 E(IMPR)=14.869 E(VDW )=1809.730 E(ELEC)=-27581.309 | | E(HARM)=8.371 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=36.499 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24300.619 grad(E)=1.513 E(BOND)=679.809 E(ANGL)=170.197 | | E(DIHE)=569.387 E(IMPR)=17.303 E(VDW )=1807.259 E(ELEC)=-27593.753 | | E(HARM)=10.317 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=35.431 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24301.496 grad(E)=1.138 E(BOND)=677.389 E(ANGL)=169.673 | | E(DIHE)=569.297 E(IMPR)=16.725 E(VDW )=1807.743 E(ELEC)=-27590.955 | | E(HARM)=9.822 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=35.653 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24309.835 grad(E)=0.912 E(BOND)=675.895 E(ANGL)=169.878 | | E(DIHE)=569.284 E(IMPR)=17.608 E(VDW )=1807.935 E(ELEC)=-27599.233 | | E(HARM)=10.781 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=35.320 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-24311.755 grad(E)=1.311 E(BOND)=677.504 E(ANGL)=171.074 | | E(DIHE)=569.289 E(IMPR)=18.326 E(VDW )=1808.221 E(ELEC)=-27605.520 | | E(HARM)=11.621 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=35.105 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24319.083 grad(E)=1.394 E(BOND)=674.005 E(ANGL)=171.409 | | E(DIHE)=569.658 E(IMPR)=19.968 E(VDW )=1809.994 E(ELEC)=-27616.197 | | E(HARM)=13.991 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=35.179 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24319.749 grad(E)=1.047 E(BOND)=673.207 E(ANGL)=170.893 | | E(DIHE)=569.568 E(IMPR)=19.581 E(VDW )=1809.534 E(ELEC)=-27613.807 | | E(HARM)=13.408 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=35.148 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-24326.645 grad(E)=0.873 E(BOND)=671.245 E(ANGL)=170.535 | | E(DIHE)=569.717 E(IMPR)=20.473 E(VDW )=1809.443 E(ELEC)=-27620.667 | | E(HARM)=14.808 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=35.164 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24327.729 grad(E)=1.222 E(BOND)=671.954 E(ANGL)=170.986 | | E(DIHE)=569.811 E(IMPR)=21.024 E(VDW )=1809.464 E(ELEC)=-27624.685 | | E(HARM)=15.711 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=35.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24334.850 grad(E)=1.192 E(BOND)=672.524 E(ANGL)=173.532 | | E(DIHE)=570.194 E(IMPR)=22.840 E(VDW )=1806.981 E(ELEC)=-27637.176 | | E(HARM)=18.680 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=34.615 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24334.947 grad(E)=1.067 E(BOND)=671.930 E(ANGL)=173.107 | | E(DIHE)=570.152 E(IMPR)=22.644 E(VDW )=1807.218 E(ELEC)=-27635.887 | | E(HARM)=18.351 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=34.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24342.274 grad(E)=0.850 E(BOND)=670.610 E(ANGL)=176.037 | | E(DIHE)=570.518 E(IMPR)=23.891 E(VDW )=1804.101 E(ELEC)=-27644.681 | | E(HARM)=20.618 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=34.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24343.243 grad(E)=1.165 E(BOND)=671.590 E(ANGL)=178.226 | | E(DIHE)=570.717 E(IMPR)=24.575 E(VDW )=1802.564 E(ELEC)=-27649.276 | | E(HARM)=21.905 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=33.945 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24349.943 grad(E)=1.228 E(BOND)=671.844 E(ANGL)=183.713 | | E(DIHE)=571.400 E(IMPR)=26.362 E(VDW )=1796.806 E(ELEC)=-27661.258 | | E(HARM)=25.843 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=33.387 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24350.178 grad(E)=1.033 E(BOND)=670.941 E(ANGL)=182.604 | | E(DIHE)=571.289 E(IMPR)=26.072 E(VDW )=1797.664 E(ELEC)=-27659.389 | | E(HARM)=25.188 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=33.464 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24356.078 grad(E)=0.870 E(BOND)=670.422 E(ANGL)=183.572 | | E(DIHE)=571.875 E(IMPR)=27.112 E(VDW )=1793.668 E(ELEC)=-27665.661 | | E(HARM)=27.827 E(CDIH)=1.890 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-24356.117 grad(E)=0.938 E(BOND)=670.697 E(ANGL)=183.767 | | E(DIHE)=571.928 E(IMPR)=27.208 E(VDW )=1793.328 E(ELEC)=-27666.218 | | E(HARM)=28.076 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=33.198 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-24361.090 grad(E)=0.877 E(BOND)=669.847 E(ANGL)=185.744 | | E(DIHE)=572.537 E(IMPR)=28.052 E(VDW )=1791.132 E(ELEC)=-27673.910 | | E(HARM)=30.532 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24361.090 grad(E)=0.881 E(BOND)=669.858 E(ANGL)=185.758 | | E(DIHE)=572.540 E(IMPR)=28.056 E(VDW )=1791.122 E(ELEC)=-27673.946 | | E(HARM)=30.543 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=32.902 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24364.925 grad(E)=0.954 E(BOND)=668.982 E(ANGL)=188.310 | | E(DIHE)=573.004 E(IMPR)=28.747 E(VDW )=1790.153 E(ELEC)=-27681.384 | | E(HARM)=32.761 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=32.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24364.990 grad(E)=0.842 E(BOND)=668.739 E(ANGL)=187.916 | | E(DIHE)=572.950 E(IMPR)=28.665 E(VDW )=1790.255 E(ELEC)=-27680.535 | | E(HARM)=32.497 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=32.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24369.011 grad(E)=0.714 E(BOND)=668.034 E(ANGL)=188.759 | | E(DIHE)=573.308 E(IMPR)=29.050 E(VDW )=1790.386 E(ELEC)=-27687.044 | | E(HARM)=34.146 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=31.970 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24369.108 grad(E)=0.823 E(BOND)=668.279 E(ANGL)=189.057 | | E(DIHE)=573.375 E(IMPR)=29.126 E(VDW )=1790.423 E(ELEC)=-27688.224 | | E(HARM)=34.462 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=31.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24372.266 grad(E)=0.915 E(BOND)=668.961 E(ANGL)=189.360 | | E(DIHE)=573.926 E(IMPR)=29.373 E(VDW )=1790.677 E(ELEC)=-27694.496 | | E(HARM)=36.262 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=31.513 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24372.392 grad(E)=0.767 E(BOND)=668.435 E(ANGL)=189.179 | | E(DIHE)=573.833 E(IMPR)=29.327 E(VDW )=1790.623 E(ELEC)=-27693.470 | | E(HARM)=35.952 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=31.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24375.840 grad(E)=0.627 E(BOND)=667.655 E(ANGL)=189.103 | | E(DIHE)=574.084 E(IMPR)=29.652 E(VDW )=1790.381 E(ELEC)=-27697.581 | | E(HARM)=37.212 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=31.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24375.947 grad(E)=0.740 E(BOND)=667.863 E(ANGL)=189.226 | | E(DIHE)=574.138 E(IMPR)=29.726 E(VDW )=1790.344 E(ELEC)=-27698.442 | | E(HARM)=37.492 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=31.382 | | 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= 0.0007 ----------------------- | Etotal =-24378.940 grad(E)=0.812 E(BOND)=668.372 E(ANGL)=190.296 | | E(DIHE)=574.473 E(IMPR)=30.112 E(VDW )=1789.655 E(ELEC)=-27704.025 | | E(HARM)=38.997 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=30.998 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24378.969 grad(E)=0.738 E(BOND)=668.128 E(ANGL)=190.140 | | E(DIHE)=574.443 E(IMPR)=30.075 E(VDW )=1789.710 E(ELEC)=-27703.532 | | E(HARM)=38.857 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=31.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24381.995 grad(E)=0.664 E(BOND)=667.544 E(ANGL)=190.071 | | E(DIHE)=574.897 E(IMPR)=30.370 E(VDW )=1788.471 E(ELEC)=-27706.342 | | E(HARM)=40.184 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=30.773 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17508 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24422.179 grad(E)=0.727 E(BOND)=667.544 E(ANGL)=190.071 | | E(DIHE)=574.897 E(IMPR)=30.370 E(VDW )=1788.471 E(ELEC)=-27706.342 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=30.773 | | 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= 2 ------ stepsize= 0.0011 ----------------------- | Etotal =-24418.676 grad(E)=2.029 E(BOND)=671.430 E(ANGL)=195.283 | | E(DIHE)=575.021 E(IMPR)=31.452 E(VDW )=1786.078 E(ELEC)=-27711.702 | | E(HARM)=0.081 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=31.148 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24424.035 grad(E)=0.596 E(BOND)=666.479 E(ANGL)=191.589 | | E(DIHE)=574.938 E(IMPR)=30.764 E(VDW )=1787.567 E(ELEC)=-27708.329 | | E(HARM)=0.011 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=30.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24425.900 grad(E)=0.432 E(BOND)=665.862 E(ANGL)=193.097 | | E(DIHE)=575.035 E(IMPR)=31.344 E(VDW )=1786.698 E(ELEC)=-27710.843 | | E(HARM)=0.040 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=30.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24426.511 grad(E)=0.624 E(BOND)=665.960 E(ANGL)=194.915 | | E(DIHE)=575.134 E(IMPR)=31.927 E(VDW )=1785.864 E(ELEC)=-27713.326 | | E(HARM)=0.092 E(CDIH)=2.224 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24428.823 grad(E)=0.723 E(BOND)=665.571 E(ANGL)=198.424 | | E(DIHE)=575.463 E(IMPR)=33.511 E(VDW )=1783.676 E(ELEC)=-27718.319 | | E(HARM)=0.287 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=30.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24428.834 grad(E)=0.676 E(BOND)=665.503 E(ANGL)=198.163 | | E(DIHE)=575.441 E(IMPR)=33.407 E(VDW )=1783.813 E(ELEC)=-27717.996 | | E(HARM)=0.271 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=30.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24431.733 grad(E)=0.553 E(BOND)=664.873 E(ANGL)=202.256 | | E(DIHE)=575.788 E(IMPR)=35.079 E(VDW )=1780.967 E(ELEC)=-27723.570 | | E(HARM)=0.573 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=30.077 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24431.919 grad(E)=0.696 E(BOND)=665.064 E(ANGL)=203.774 | | E(DIHE)=575.904 E(IMPR)=35.636 E(VDW )=1780.076 E(ELEC)=-27725.384 | | E(HARM)=0.704 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=30.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24434.519 grad(E)=0.759 E(BOND)=665.626 E(ANGL)=209.077 | | E(DIHE)=576.363 E(IMPR)=37.855 E(VDW )=1776.984 E(ELEC)=-27733.704 | | E(HARM)=1.397 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=29.836 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24434.574 grad(E)=0.664 E(BOND)=665.321 E(ANGL)=208.337 | | E(DIHE)=576.304 E(IMPR)=37.569 E(VDW )=1777.359 E(ELEC)=-27732.652 | | E(HARM)=1.293 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=29.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24437.135 grad(E)=0.617 E(BOND)=665.978 E(ANGL)=210.474 | | E(DIHE)=576.682 E(IMPR)=39.183 E(VDW )=1775.810 E(ELEC)=-27738.868 | | E(HARM)=1.992 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=29.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24437.140 grad(E)=0.645 E(BOND)=666.072 E(ANGL)=210.594 | | E(DIHE)=576.700 E(IMPR)=39.258 E(VDW )=1775.743 E(ELEC)=-27739.153 | | E(HARM)=2.029 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=29.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24439.657 grad(E)=0.635 E(BOND)=666.847 E(ANGL)=212.703 | | E(DIHE)=577.011 E(IMPR)=40.598 E(VDW )=1775.154 E(ELEC)=-27746.129 | | E(HARM)=2.908 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=29.338 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24439.665 grad(E)=0.669 E(BOND)=666.978 E(ANGL)=212.852 | | E(DIHE)=577.029 E(IMPR)=40.676 E(VDW )=1775.125 E(ELEC)=-27746.529 | | E(HARM)=2.965 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=29.326 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24442.509 grad(E)=0.596 E(BOND)=666.500 E(ANGL)=213.793 | | E(DIHE)=577.432 E(IMPR)=41.842 E(VDW )=1775.853 E(ELEC)=-27753.104 | | E(HARM)=4.091 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=29.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24442.550 grad(E)=0.671 E(BOND)=666.644 E(ANGL)=213.998 | | E(DIHE)=577.488 E(IMPR)=42.005 E(VDW )=1775.965 E(ELEC)=-27754.003 | | E(HARM)=4.264 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=28.988 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24445.289 grad(E)=0.754 E(BOND)=665.886 E(ANGL)=214.572 | | E(DIHE)=577.883 E(IMPR)=42.979 E(VDW )=1776.821 E(ELEC)=-27760.287 | | E(HARM)=5.831 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=28.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24445.296 grad(E)=0.715 E(BOND)=665.833 E(ANGL)=214.513 | | E(DIHE)=577.862 E(IMPR)=42.929 E(VDW )=1776.773 E(ELEC)=-27759.969 | | E(HARM)=5.744 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=28.900 | | 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 813256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24448.009 grad(E)=0.667 E(BOND)=665.559 E(ANGL)=215.052 | | E(DIHE)=578.408 E(IMPR)=43.601 E(VDW )=1777.181 E(ELEC)=-27765.965 | | E(HARM)=7.448 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=28.729 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24448.010 grad(E)=0.678 E(BOND)=665.581 E(ANGL)=215.072 | | E(DIHE)=578.418 E(IMPR)=43.614 E(VDW )=1777.189 E(ELEC)=-27766.073 | | E(HARM)=7.481 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=28.726 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24451.014 grad(E)=0.616 E(BOND)=664.986 E(ANGL)=215.358 | | E(DIHE)=578.853 E(IMPR)=43.966 E(VDW )=1776.662 E(ELEC)=-27770.436 | | E(HARM)=9.181 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=28.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24451.129 grad(E)=0.744 E(BOND)=665.228 E(ANGL)=215.532 | | E(DIHE)=578.958 E(IMPR)=44.057 E(VDW )=1776.555 E(ELEC)=-27771.479 | | E(HARM)=9.623 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=28.597 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24454.286 grad(E)=0.685 E(BOND)=665.797 E(ANGL)=216.089 | | E(DIHE)=579.476 E(IMPR)=44.406 E(VDW )=1775.021 E(ELEC)=-27777.367 | | E(HARM)=12.017 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=28.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24454.287 grad(E)=0.696 E(BOND)=665.837 E(ANGL)=216.108 | | E(DIHE)=579.485 E(IMPR)=44.412 E(VDW )=1774.998 E(ELEC)=-27777.463 | | E(HARM)=12.059 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=28.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24456.668 grad(E)=0.677 E(BOND)=667.041 E(ANGL)=217.234 | | E(DIHE)=580.055 E(IMPR)=44.797 E(VDW )=1773.057 E(ELEC)=-27783.541 | | E(HARM)=14.376 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=28.523 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24456.716 grad(E)=0.588 E(BOND)=666.660 E(ANGL)=217.033 | | E(DIHE)=579.984 E(IMPR)=44.746 E(VDW )=1773.285 E(ELEC)=-27782.792 | | E(HARM)=14.074 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=28.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24458.631 grad(E)=0.470 E(BOND)=665.922 E(ANGL)=217.957 | | E(DIHE)=580.351 E(IMPR)=45.011 E(VDW )=1771.770 E(ELEC)=-27785.650 | | E(HARM)=15.544 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=28.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24458.652 grad(E)=0.520 E(BOND)=665.957 E(ANGL)=218.107 | | E(DIHE)=580.394 E(IMPR)=45.043 E(VDW )=1771.602 E(ELEC)=-27785.979 | | E(HARM)=15.720 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=28.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24459.819 grad(E)=0.539 E(BOND)=665.334 E(ANGL)=219.837 | | E(DIHE)=580.659 E(IMPR)=45.160 E(VDW )=1770.234 E(ELEC)=-27788.496 | | E(HARM)=16.957 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=28.744 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24459.876 grad(E)=0.439 E(BOND)=665.282 E(ANGL)=219.476 | | E(DIHE)=580.611 E(IMPR)=45.137 E(VDW )=1770.471 E(ELEC)=-27788.048 | | E(HARM)=16.730 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=28.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24460.983 grad(E)=0.327 E(BOND)=664.556 E(ANGL)=220.617 | | E(DIHE)=580.834 E(IMPR)=45.228 E(VDW )=1769.810 E(ELEC)=-27789.740 | | E(HARM)=17.367 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=28.664 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24461.066 grad(E)=0.411 E(BOND)=664.497 E(ANGL)=221.089 | | E(DIHE)=580.914 E(IMPR)=45.263 E(VDW )=1769.584 E(ELEC)=-27790.341 | | E(HARM)=17.601 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=28.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24462.061 grad(E)=0.435 E(BOND)=663.626 E(ANGL)=222.516 | | E(DIHE)=581.086 E(IMPR)=45.512 E(VDW )=1768.803 E(ELEC)=-27792.352 | | E(HARM)=18.303 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=28.733 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24462.065 grad(E)=0.408 E(BOND)=663.636 E(ANGL)=222.419 | | E(DIHE)=581.076 E(IMPR)=45.497 E(VDW )=1768.847 E(ELEC)=-27792.233 | | E(HARM)=18.261 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=28.727 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24463.146 grad(E)=0.396 E(BOND)=663.340 E(ANGL)=222.795 | | E(DIHE)=581.213 E(IMPR)=45.821 E(VDW )=1768.272 E(ELEC)=-27794.093 | | E(HARM)=18.788 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=28.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24463.157 grad(E)=0.439 E(BOND)=663.377 E(ANGL)=222.863 | | E(DIHE)=581.229 E(IMPR)=45.860 E(VDW )=1768.210 E(ELEC)=-27794.307 | | E(HARM)=18.852 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=28.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24464.149 grad(E)=0.414 E(BOND)=664.130 E(ANGL)=221.982 | | E(DIHE)=581.405 E(IMPR)=46.242 E(VDW )=1767.646 E(ELEC)=-27795.890 | | E(HARM)=19.386 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=29.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24464.157 grad(E)=0.378 E(BOND)=664.014 E(ANGL)=222.033 | | E(DIHE)=581.390 E(IMPR)=46.209 E(VDW )=1767.690 E(ELEC)=-27795.759 | | E(HARM)=19.339 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=29.023 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24464.900 grad(E)=0.345 E(BOND)=665.259 E(ANGL)=221.001 | | E(DIHE)=581.480 E(IMPR)=46.384 E(VDW )=1767.372 E(ELEC)=-27796.856 | | E(HARM)=19.653 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=28.978 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5836 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79120 -6.88884 5.40847 velocity [A/ps] : 0.02108 -0.01248 -0.00414 ang. mom. [amu A/ps] : 103877.87147 -96321.98775 -10970.21764 kin. ener. [Kcal/mol] : 0.21530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79120 -6.88884 5.40847 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22759.891 E(kin)=1724.662 temperature=99.142 | | Etotal =-24484.553 grad(E)=0.380 E(BOND)=665.259 E(ANGL)=221.001 | | E(DIHE)=581.480 E(IMPR)=46.384 E(VDW )=1767.372 E(ELEC)=-27796.856 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=28.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20682.768 E(kin)=1435.998 temperature=82.548 | | Etotal =-22118.766 grad(E)=16.726 E(BOND)=1284.938 E(ANGL)=654.127 | | E(DIHE)=598.610 E(IMPR)=68.011 E(VDW )=1757.675 E(ELEC)=-26948.445 | | E(HARM)=424.134 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=37.343 | | 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)=-21550.632 E(kin)=1400.489 temperature=80.507 | | Etotal =-22951.121 grad(E)=13.034 E(BOND)=1011.103 E(ANGL)=518.033 | | E(DIHE)=589.124 E(IMPR)=58.707 E(VDW )=1826.327 E(ELEC)=-27348.659 | | E(HARM)=355.736 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=34.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=665.224 E(kin)=178.513 temperature=10.262 | | Etotal =580.730 grad(E)=2.555 E(BOND)=106.402 E(ANGL)=103.047 | | E(DIHE)=5.271 E(IMPR)=7.133 E(VDW )=48.673 E(ELEC)=304.375 | | E(HARM)=148.054 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=3.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21004.614 E(kin)=1785.305 temperature=102.628 | | Etotal =-22789.919 grad(E)=15.382 E(BOND)=1000.791 E(ANGL)=610.093 | | E(DIHE)=609.334 E(IMPR)=66.269 E(VDW )=1854.909 E(ELEC)=-27346.606 | | E(HARM)=375.339 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=34.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20780.341 E(kin)=1805.842 temperature=103.809 | | Etotal =-22586.183 grad(E)=14.848 E(BOND)=1082.518 E(ANGL)=605.842 | | E(DIHE)=605.603 E(IMPR)=70.274 E(VDW )=1795.292 E(ELEC)=-27196.051 | | E(HARM)=412.607 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=32.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.496 E(kin)=150.636 temperature=8.659 | | Etotal =218.453 grad(E)=1.819 E(BOND)=98.265 E(ANGL)=77.781 | | E(DIHE)=3.064 E(IMPR)=1.829 E(VDW )=35.585 E(ELEC)=149.021 | | E(HARM)=28.396 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=3.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21165.486 E(kin)=1603.165 temperature=92.158 | | Etotal =-22768.652 grad(E)=13.941 E(BOND)=1046.811 E(ANGL)=561.938 | | E(DIHE)=597.363 E(IMPR)=64.491 E(VDW )=1810.809 E(ELEC)=-27272.355 | | E(HARM)=384.172 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=33.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=617.190 E(kin)=261.451 temperature=15.030 | | Etotal =475.163 grad(E)=2.396 E(BOND)=108.461 E(ANGL)=101.300 | | E(DIHE)=9.299 E(IMPR)=7.782 E(VDW )=45.370 E(ELEC)=251.492 | | E(HARM)=110.326 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20888.448 E(kin)=1764.572 temperature=101.436 | | Etotal =-22653.021 grad(E)=14.334 E(BOND)=1071.127 E(ANGL)=551.574 | | E(DIHE)=604.703 E(IMPR)=64.461 E(VDW )=1806.798 E(ELEC)=-27196.090 | | E(HARM)=404.199 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=35.787 | | 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)=-20946.170 E(kin)=1720.117 temperature=98.881 | | Etotal =-22666.287 grad(E)=14.499 E(BOND)=1072.734 E(ANGL)=575.605 | | E(DIHE)=608.291 E(IMPR)=64.375 E(VDW )=1848.976 E(ELEC)=-27277.510 | | E(HARM)=402.993 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=32.924 | | 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)=49.560 E(kin)=108.470 temperature=6.235 | | Etotal =113.050 grad(E)=1.442 E(BOND)=83.572 E(ANGL)=51.147 | | E(DIHE)=1.316 E(IMPR)=1.537 E(VDW )=21.824 E(ELEC)=41.018 | | E(HARM)=19.726 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=2.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21092.381 E(kin)=1642.149 temperature=94.399 | | Etotal =-22734.530 grad(E)=14.127 E(BOND)=1055.452 E(ANGL)=566.493 | | E(DIHE)=601.006 E(IMPR)=64.452 E(VDW )=1823.532 E(ELEC)=-27274.073 | | E(HARM)=390.446 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=33.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=515.225 E(kin)=229.200 temperature=13.176 | | Etotal =396.369 grad(E)=2.143 E(BOND)=101.587 E(ANGL)=88.061 | | E(DIHE)=9.207 E(IMPR)=6.416 E(VDW )=43.067 E(ELEC)=206.717 | | E(HARM)=91.230 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=3.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21011.364 E(kin)=1732.001 temperature=99.564 | | Etotal =-22743.365 grad(E)=14.328 E(BOND)=1037.992 E(ANGL)=568.389 | | E(DIHE)=594.438 E(IMPR)=63.908 E(VDW )=1814.362 E(ELEC)=-27253.900 | | E(HARM)=391.167 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=33.473 | | 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)=-20950.331 E(kin)=1761.332 temperature=101.250 | | Etotal =-22711.663 grad(E)=14.488 E(BOND)=1054.434 E(ANGL)=575.277 | | E(DIHE)=600.754 E(IMPR)=66.160 E(VDW )=1820.205 E(ELEC)=-27268.196 | | E(HARM)=399.681 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=34.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.666 E(kin)=74.837 temperature=4.302 | | Etotal =74.889 grad(E)=0.733 E(BOND)=68.450 E(ANGL)=29.061 | | E(DIHE)=3.036 E(IMPR)=0.935 E(VDW )=8.261 E(ELEC)=46.803 | | E(HARM)=6.413 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=1.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21056.868 E(kin)=1671.945 temperature=96.112 | | Etotal =-22728.814 grad(E)=14.217 E(BOND)=1055.197 E(ANGL)=568.689 | | E(DIHE)=600.943 E(IMPR)=64.879 E(VDW )=1822.700 E(ELEC)=-27272.604 | | E(HARM)=392.754 E(CDIH)=4.974 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=450.695 E(kin)=208.478 temperature=11.984 | | Etotal =345.444 grad(E)=1.898 E(BOND)=94.401 E(ANGL)=77.728 | | E(DIHE)=8.117 E(IMPR)=5.625 E(VDW )=37.553 E(ELEC)=180.563 | | E(HARM)=79.174 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=2.955 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79112 -6.88600 5.40913 velocity [A/ps] : 0.01248 0.00413 0.01205 ang. mom. [amu A/ps] : 36836.95096 55966.94065 -48585.42687 kin. ener. [Kcal/mol] : 0.11083 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79112 -6.88600 5.40913 velocity [A/ps] : 0.00891 0.01715 -0.01223 ang. mom. [amu A/ps] : -48230.09223 -61695.73193 -12427.21050 kin. ener. [Kcal/mol] : 0.18242 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79112 -6.88600 5.40913 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19676.914 E(kin)=3457.618 temperature=198.761 | | Etotal =-23134.532 grad(E)=13.960 E(BOND)=1037.992 E(ANGL)=568.389 | | E(DIHE)=594.438 E(IMPR)=63.908 E(VDW )=1814.362 E(ELEC)=-27253.900 | | E(HARM)=0.000 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=33.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17095.987 E(kin)=3235.734 temperature=186.006 | | Etotal =-20331.720 grad(E)=22.734 E(BOND)=1815.986 E(ANGL)=1032.248 | | E(DIHE)=615.899 E(IMPR)=84.155 E(VDW )=1803.388 E(ELEC)=-26504.993 | | E(HARM)=770.313 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=43.108 | | 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)=-18130.803 E(kin)=3054.996 temperature=175.616 | | Etotal =-21185.798 grad(E)=20.300 E(BOND)=1500.502 E(ANGL)=913.024 | | E(DIHE)=605.811 E(IMPR)=75.419 E(VDW )=1833.487 E(ELEC)=-26829.435 | | E(HARM)=667.049 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=41.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=840.038 E(kin)=228.573 temperature=13.139 | | Etotal =709.192 grad(E)=1.793 E(BOND)=129.221 E(ANGL)=120.236 | | E(DIHE)=5.070 E(IMPR)=8.026 E(VDW )=61.946 E(ELEC)=309.844 | | E(HARM)=257.836 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=3.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17357.386 E(kin)=3504.922 temperature=201.480 | | Etotal =-20862.308 grad(E)=22.356 E(BOND)=1569.159 E(ANGL)=1061.911 | | E(DIHE)=623.565 E(IMPR)=84.233 E(VDW )=1927.826 E(ELEC)=-26909.123 | | E(HARM)=732.052 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=43.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17145.212 E(kin)=3531.090 temperature=202.984 | | Etotal =-20676.302 grad(E)=21.938 E(BOND)=1637.448 E(ANGL)=1012.336 | | E(DIHE)=622.288 E(IMPR)=85.585 E(VDW )=1870.713 E(ELEC)=-26695.052 | | E(HARM)=743.373 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=39.271 | | 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)=114.989 E(kin)=124.055 temperature=7.131 | | Etotal =183.548 grad(E)=1.056 E(BOND)=102.461 E(ANGL)=67.715 | | E(DIHE)=2.509 E(IMPR)=0.931 E(VDW )=48.302 E(ELEC)=171.142 | | E(HARM)=19.066 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=1.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17638.007 E(kin)=3293.043 temperature=189.300 | | Etotal =-20931.050 grad(E)=21.119 E(BOND)=1568.975 E(ANGL)=962.680 | | E(DIHE)=614.049 E(IMPR)=80.502 E(VDW )=1852.100 E(ELEC)=-26762.244 | | E(HARM)=705.211 E(CDIH)=7.375 E(NCS )=0.000 E(NOE )=40.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=776.074 E(kin)=300.806 temperature=17.292 | | Etotal =577.250 grad(E)=1.684 E(BOND)=135.228 E(ANGL)=109.484 | | E(DIHE)=9.158 E(IMPR)=7.647 E(VDW )=58.580 E(ELEC)=259.155 | | E(HARM)=186.756 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=2.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17223.281 E(kin)=3411.782 temperature=196.126 | | Etotal =-20635.063 grad(E)=22.059 E(BOND)=1603.359 E(ANGL)=1005.501 | | E(DIHE)=622.359 E(IMPR)=79.987 E(VDW )=1844.697 E(ELEC)=-26578.222 | | E(HARM)=742.120 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=41.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17329.039 E(kin)=3453.509 temperature=198.525 | | Etotal =-20782.548 grad(E)=21.652 E(BOND)=1611.512 E(ANGL)=990.495 | | E(DIHE)=625.152 E(IMPR)=78.464 E(VDW )=1856.966 E(ELEC)=-26737.941 | | E(HARM)=747.000 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=38.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.092 E(kin)=103.009 temperature=5.921 | | Etotal =124.971 grad(E)=0.950 E(BOND)=98.569 E(ANGL)=55.980 | | E(DIHE)=2.976 E(IMPR)=4.613 E(VDW )=22.711 E(ELEC)=87.892 | | E(HARM)=15.185 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17535.018 E(kin)=3346.532 temperature=192.375 | | Etotal =-20881.549 grad(E)=21.296 E(BOND)=1583.154 E(ANGL)=971.952 | | E(DIHE)=617.750 E(IMPR)=79.823 E(VDW )=1853.722 E(ELEC)=-26754.143 | | E(HARM)=719.141 E(CDIH)=7.328 E(NCS )=0.000 E(NOE )=39.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=651.205 E(kin)=263.784 temperature=15.164 | | Etotal =481.925 grad(E)=1.502 E(BOND)=125.825 E(ANGL)=95.957 | | E(DIHE)=9.288 E(IMPR)=6.856 E(VDW )=49.648 E(ELEC)=217.900 | | E(HARM)=154.003 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=3.131 | | 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 812948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17399.918 E(kin)=3716.105 temperature=213.620 | | Etotal =-21116.023 grad(E)=20.117 E(BOND)=1460.708 E(ANGL)=911.592 | | E(DIHE)=612.867 E(IMPR)=70.407 E(VDW )=1855.722 E(ELEC)=-26787.569 | | E(HARM)=715.337 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=36.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17264.025 E(kin)=3516.080 temperature=202.122 | | Etotal =-20780.104 grad(E)=21.741 E(BOND)=1609.760 E(ANGL)=991.858 | | E(DIHE)=618.320 E(IMPR)=79.301 E(VDW )=1887.937 E(ELEC)=-26762.856 | | E(HARM)=747.380 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=40.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.550 E(kin)=85.190 temperature=4.897 | | Etotal =116.457 grad(E)=0.817 E(BOND)=91.931 E(ANGL)=43.459 | | E(DIHE)=3.346 E(IMPR)=2.692 E(VDW )=22.567 E(ELEC)=95.025 | | E(HARM)=9.448 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=4.125 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17467.270 E(kin)=3388.919 temperature=194.812 | | Etotal =-20856.188 grad(E)=21.408 E(BOND)=1589.805 E(ANGL)=976.928 | | E(DIHE)=617.893 E(IMPR)=79.692 E(VDW )=1862.276 E(ELEC)=-26756.321 | | E(HARM)=726.201 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=39.876 | | 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 200 steps ----------------------- | E(kin)+E(total)=576.757 E(kin)=243.702 temperature=14.009 | | Etotal =423.685 grad(E)=1.377 E(BOND)=118.825 E(ANGL)=86.326 | | E(DIHE)=8.219 E(IMPR)=6.092 E(VDW )=46.857 E(ELEC)=194.633 | | E(HARM)=134.013 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=3.417 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79087 -6.88976 5.41072 velocity [A/ps] : 0.00800 0.02639 0.00104 ang. mom. [amu A/ps] : -62508.79632 -92309.06314 -19073.69931 kin. ener. [Kcal/mol] : 0.26560 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79087 -6.88976 5.41072 velocity [A/ps] : 0.00567 -0.01479 -0.02557 ang. mom. [amu A/ps] : -77412.28788 -65553.46969 121724.39530 kin. ener. [Kcal/mol] : 0.31545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79087 -6.88976 5.41072 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16617.346 E(kin)=5214.014 temperature=299.727 | | Etotal =-21831.360 grad(E)=19.652 E(BOND)=1460.708 E(ANGL)=911.592 | | E(DIHE)=612.867 E(IMPR)=70.407 E(VDW )=1855.722 E(ELEC)=-26787.569 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=36.778 | | 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 812995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13334.704 E(kin)=5025.302 temperature=288.879 | | Etotal =-18360.007 grad(E)=27.643 E(BOND)=2260.351 E(ANGL)=1420.122 | | E(DIHE)=627.315 E(IMPR)=102.804 E(VDW )=1744.200 E(ELEC)=-25772.430 | | E(HARM)=1203.015 E(CDIH)=7.972 E(NCS )=0.000 E(NOE )=46.644 | | 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)=-14691.099 E(kin)=4679.515 temperature=269.001 | | Etotal =-19370.613 grad(E)=25.415 E(BOND)=1989.115 E(ANGL)=1267.186 | | E(DIHE)=620.432 E(IMPR)=86.575 E(VDW )=1834.863 E(ELEC)=-26240.232 | | E(HARM)=1017.924 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=42.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1088.796 E(kin)=273.651 temperature=15.731 | | Etotal =940.848 grad(E)=1.791 E(BOND)=161.244 E(ANGL)=140.290 | | E(DIHE)=4.556 E(IMPR)=9.338 E(VDW )=74.103 E(ELEC)=336.092 | | E(HARM)=418.155 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=2.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13684.089 E(kin)=5212.009 temperature=299.612 | | Etotal =-18896.099 grad(E)=27.661 E(BOND)=2185.870 E(ANGL)=1405.741 | | E(DIHE)=636.644 E(IMPR)=90.042 E(VDW )=1956.403 E(ELEC)=-26307.074 | | E(HARM)=1084.177 E(CDIH)=9.111 E(NCS )=0.000 E(NOE )=42.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13426.506 E(kin)=5283.000 temperature=303.693 | | Etotal =-18709.506 grad(E)=27.106 E(BOND)=2168.350 E(ANGL)=1401.597 | | E(DIHE)=633.339 E(IMPR)=97.265 E(VDW )=1854.555 E(ELEC)=-26027.126 | | E(HARM)=1111.883 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=40.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.575 E(kin)=117.494 temperature=6.754 | | Etotal =202.775 grad(E)=0.871 E(BOND)=101.489 E(ANGL)=77.275 | | E(DIHE)=4.663 E(IMPR)=6.217 E(VDW )=55.400 E(ELEC)=161.728 | | E(HARM)=29.692 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=4.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14058.802 E(kin)=4981.257 temperature=286.347 | | Etotal =-19040.060 grad(E)=26.261 E(BOND)=2078.733 E(ANGL)=1334.392 | | E(DIHE)=626.886 E(IMPR)=91.920 E(VDW )=1844.709 E(ELEC)=-26133.679 | | E(HARM)=1064.903 E(CDIH)=10.570 E(NCS )=0.000 E(NOE )=41.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1001.279 E(kin)=367.958 temperature=21.152 | | Etotal =756.586 grad(E)=1.643 E(BOND)=161.806 E(ANGL)=131.692 | | E(DIHE)=7.931 E(IMPR)=9.565 E(VDW )=66.160 E(ELEC)=284.448 | | E(HARM)=300.124 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=3.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13545.291 E(kin)=5206.261 temperature=299.281 | | Etotal =-18751.552 grad(E)=27.033 E(BOND)=2197.926 E(ANGL)=1378.742 | | E(DIHE)=629.615 E(IMPR)=95.615 E(VDW )=1876.436 E(ELEC)=-26117.490 | | E(HARM)=1124.094 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=53.052 | | 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)=-13648.757 E(kin)=5193.595 temperature=298.553 | | Etotal =-18842.352 grad(E)=26.799 E(BOND)=2146.163 E(ANGL)=1374.839 | | E(DIHE)=632.824 E(IMPR)=91.733 E(VDW )=1934.467 E(ELEC)=-26206.388 | | E(HARM)=1125.583 E(CDIH)=11.343 E(NCS )=0.000 E(NOE )=47.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.235 E(kin)=87.303 temperature=5.019 | | Etotal =108.778 grad(E)=0.791 E(BOND)=71.145 E(ANGL)=60.607 | | E(DIHE)=1.708 E(IMPR)=1.299 E(VDW )=23.966 E(ELEC)=63.972 | | E(HARM)=24.017 E(CDIH)=2.199 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)=-13922.121 E(kin)=5052.036 temperature=290.416 | | Etotal =-18974.157 grad(E)=26.440 E(BOND)=2101.210 E(ANGL)=1347.874 | | E(DIHE)=628.865 E(IMPR)=91.858 E(VDW )=1874.628 E(ELEC)=-26157.915 | | E(HARM)=1085.130 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=43.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=840.664 E(kin)=320.659 temperature=18.433 | | Etotal =627.890 grad(E)=1.440 E(BOND)=141.957 E(ANGL)=114.673 | | E(DIHE)=7.123 E(IMPR)=7.846 E(VDW )=69.999 E(ELEC)=237.654 | | E(HARM)=247.104 E(CDIH)=2.603 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 | ------------------------------------------------------------------------------- NBONDS: found 813186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13691.537 E(kin)=5445.832 temperature=313.053 | | Etotal =-19137.368 grad(E)=25.445 E(BOND)=1947.651 E(ANGL)=1294.833 | | E(DIHE)=619.995 E(IMPR)=95.275 E(VDW )=1939.453 E(ELEC)=-26149.096 | | E(HARM)=1058.986 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=42.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13635.965 E(kin)=5248.715 temperature=301.722 | | Etotal =-18884.680 grad(E)=26.747 E(BOND)=2120.838 E(ANGL)=1401.645 | | E(DIHE)=626.342 E(IMPR)=94.999 E(VDW )=1900.475 E(ELEC)=-26181.019 | | E(HARM)=1097.429 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=43.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.442 E(kin)=84.143 temperature=4.837 | | Etotal =83.586 grad(E)=0.686 E(BOND)=93.345 E(ANGL)=53.926 | | E(DIHE)=3.564 E(IMPR)=3.991 E(VDW )=41.789 E(ELEC)=90.089 | | E(HARM)=20.356 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=3.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13850.582 E(kin)=5101.206 temperature=293.242 | | Etotal =-18951.788 grad(E)=26.517 E(BOND)=2106.117 E(ANGL)=1361.317 | | E(DIHE)=628.235 E(IMPR)=92.643 E(VDW )=1881.090 E(ELEC)=-26163.691 | | E(HARM)=1088.205 E(CDIH)=10.878 E(NCS )=0.000 E(NOE )=43.419 | | 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 200 steps ----------------------- | E(kin)+E(total)=738.684 E(kin)=293.496 temperature=16.872 | | Etotal =546.747 grad(E)=1.300 E(BOND)=131.774 E(ANGL)=105.506 | | E(DIHE)=6.514 E(IMPR)=7.211 E(VDW )=65.090 E(ELEC)=210.923 | | E(HARM)=214.306 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=4.336 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79363 -6.88775 5.41007 velocity [A/ps] : 0.02676 -0.01658 -0.00456 ang. mom. [amu A/ps] :-136413.70746 -21350.08622 19555.90912 kin. ener. [Kcal/mol] : 0.35276 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79363 -6.88775 5.41007 velocity [A/ps] : -0.03107 -0.08413 0.03454 ang. mom. [amu A/ps] :-245349.94951 96652.15233 156282.71042 kin. ener. [Kcal/mol] : 3.22073 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79363 -6.88775 5.41007 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13144.446 E(kin)=7051.909 temperature=405.378 | | Etotal =-20196.355 grad(E)=24.896 E(BOND)=1947.651 E(ANGL)=1294.833 | | E(DIHE)=619.995 E(IMPR)=95.275 E(VDW )=1939.453 E(ELEC)=-26149.096 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=42.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9629.758 E(kin)=6634.717 temperature=381.396 | | Etotal =-16264.475 grad(E)=32.684 E(BOND)=2990.129 E(ANGL)=1871.600 | | E(DIHE)=635.365 E(IMPR)=116.811 E(VDW )=1741.015 E(ELEC)=-25280.929 | | E(HARM)=1591.609 E(CDIH)=15.637 E(NCS )=0.000 E(NOE )=54.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11107.521 E(kin)=6376.328 temperature=366.543 | | Etotal =-17483.849 grad(E)=30.137 E(BOND)=2574.284 E(ANGL)=1688.784 | | E(DIHE)=628.095 E(IMPR)=105.493 E(VDW )=1894.609 E(ELEC)=-25741.971 | | E(HARM)=1304.082 E(CDIH)=12.931 E(NCS )=0.000 E(NOE )=49.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1178.361 E(kin)=292.003 temperature=16.786 | | Etotal =1036.137 grad(E)=1.599 E(BOND)=190.806 E(ANGL)=151.724 | | E(DIHE)=5.464 E(IMPR)=9.475 E(VDW )=132.361 E(ELEC)=369.721 | | E(HARM)=534.555 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=4.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9916.293 E(kin)=6980.372 temperature=401.266 | | Etotal =-16896.666 grad(E)=32.277 E(BOND)=2769.661 E(ANGL)=1850.892 | | E(DIHE)=643.375 E(IMPR)=112.062 E(VDW )=2011.266 E(ELEC)=-25780.626 | | E(HARM)=1425.270 E(CDIH)=14.478 E(NCS )=0.000 E(NOE )=56.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9660.979 E(kin)=7015.438 temperature=403.282 | | Etotal =-16676.417 grad(E)=31.829 E(BOND)=2784.046 E(ANGL)=1835.132 | | E(DIHE)=643.314 E(IMPR)=117.577 E(VDW )=1870.296 E(ELEC)=-25460.225 | | E(HARM)=1467.868 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=50.820 | | 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)=131.180 E(kin)=137.208 temperature=7.887 | | Etotal =210.447 grad(E)=0.812 E(BOND)=115.545 E(ANGL)=75.399 | | E(DIHE)=5.500 E(IMPR)=6.455 E(VDW )=67.220 E(ELEC)=182.008 | | E(HARM)=54.146 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=4.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10384.250 E(kin)=6695.883 temperature=384.912 | | Etotal =-17080.133 grad(E)=30.983 E(BOND)=2679.165 E(ANGL)=1761.958 | | E(DIHE)=635.705 E(IMPR)=111.535 E(VDW )=1882.453 E(ELEC)=-25601.098 | | E(HARM)=1385.975 E(CDIH)=13.843 E(NCS )=0.000 E(NOE )=50.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1107.245 E(kin)=392.634 temperature=22.571 | | Etotal =849.659 grad(E)=1.524 E(BOND)=189.417 E(ANGL)=140.382 | | E(DIHE)=9.378 E(IMPR)=10.111 E(VDW )=105.673 E(ELEC)=323.659 | | E(HARM)=388.647 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=4.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9817.410 E(kin)=6826.538 temperature=392.423 | | Etotal =-16643.948 grad(E)=32.053 E(BOND)=2779.878 E(ANGL)=1836.440 | | E(DIHE)=644.536 E(IMPR)=118.047 E(VDW )=1901.074 E(ELEC)=-25462.897 | | E(HARM)=1478.818 E(CDIH)=20.344 E(NCS )=0.000 E(NOE )=39.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9918.291 E(kin)=6937.146 temperature=398.781 | | Etotal =-16855.437 grad(E)=31.499 E(BOND)=2735.353 E(ANGL)=1787.833 | | E(DIHE)=645.351 E(IMPR)=110.990 E(VDW )=1921.755 E(ELEC)=-25594.870 | | E(HARM)=1475.182 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=50.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.576 E(kin)=111.507 temperature=6.410 | | Etotal =129.253 grad(E)=0.773 E(BOND)=109.026 E(ANGL)=71.846 | | E(DIHE)=5.939 E(IMPR)=6.962 E(VDW )=62.625 E(ELEC)=111.998 | | E(HARM)=31.879 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=5.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10228.930 E(kin)=6776.304 temperature=389.535 | | Etotal =-17005.234 grad(E)=31.155 E(BOND)=2697.894 E(ANGL)=1770.583 | | E(DIHE)=638.920 E(IMPR)=111.353 E(VDW )=1895.554 E(ELEC)=-25599.022 | | E(HARM)=1415.711 E(CDIH)=13.511 E(NCS )=0.000 E(NOE )=50.262 | | 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 150 steps ----------------------- | E(kin)+E(total)=930.840 E(kin)=346.199 temperature=19.901 | | Etotal =705.740 grad(E)=1.345 E(BOND)=169.065 E(ANGL)=122.505 | | E(DIHE)=9.543 E(IMPR)=9.185 E(VDW )=95.368 E(ELEC)=272.078 | | E(HARM)=320.632 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9931.110 E(kin)=7294.199 temperature=419.306 | | Etotal =-17225.309 grad(E)=30.164 E(BOND)=2506.992 E(ANGL)=1709.580 | | E(DIHE)=632.235 E(IMPR)=104.270 E(VDW )=1981.038 E(ELEC)=-25585.192 | | E(HARM)=1360.963 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=51.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9826.919 E(kin)=6987.450 temperature=401.673 | | Etotal =-16814.369 grad(E)=31.557 E(BOND)=2735.713 E(ANGL)=1832.217 | | E(DIHE)=642.145 E(IMPR)=113.280 E(VDW )=1936.334 E(ELEC)=-25611.011 | | E(HARM)=1476.070 E(CDIH)=14.674 E(NCS )=0.000 E(NOE )=46.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.534 E(kin)=94.481 temperature=5.431 | | Etotal =123.352 grad(E)=0.579 E(BOND)=112.512 E(ANGL)=61.325 | | E(DIHE)=4.624 E(IMPR)=6.147 E(VDW )=34.327 E(ELEC)=93.917 | | E(HARM)=37.022 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10128.427 E(kin)=6829.091 temperature=392.570 | | Etotal =-16957.518 grad(E)=31.255 E(BOND)=2707.349 E(ANGL)=1785.991 | | E(DIHE)=639.726 E(IMPR)=111.835 E(VDW )=1905.749 E(ELEC)=-25602.019 | | E(HARM)=1430.801 E(CDIH)=13.802 E(NCS )=0.000 E(NOE )=49.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=825.323 E(kin)=316.988 temperature=18.222 | | Etotal =619.827 grad(E)=1.212 E(BOND)=157.703 E(ANGL)=113.613 | | E(DIHE)=8.695 E(IMPR)=8.569 E(VDW )=86.184 E(ELEC)=240.317 | | E(HARM)=279.517 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=5.251 | | 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] : -19.79475 -6.88876 5.41053 velocity [A/ps] : -0.01552 -0.04655 0.04480 ang. mom. [amu A/ps] : 96751.60238 -1769.16661 36665.56907 kin. ener. [Kcal/mol] : 1.53946 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2271 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79475 -6.88876 5.41053 velocity [A/ps] : 0.03486 0.02006 -0.03975 ang. mom. [amu A/ps] : 78342.80558 45980.94946 241066.16576 kin. ener. [Kcal/mol] : 1.11514 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79475 -6.88876 5.41053 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9798.316 E(kin)=8787.956 temperature=505.175 | | Etotal =-18586.272 grad(E)=29.634 E(BOND)=2506.992 E(ANGL)=1709.580 | | E(DIHE)=632.235 E(IMPR)=104.270 E(VDW )=1981.038 E(ELEC)=-25585.192 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=51.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5666.026 E(kin)=8405.733 temperature=483.203 | | Etotal =-14071.760 grad(E)=36.013 E(BOND)=3367.661 E(ANGL)=2347.151 | | E(DIHE)=648.717 E(IMPR)=124.661 E(VDW )=1726.484 E(ELEC)=-24507.204 | | E(HARM)=2145.026 E(CDIH)=22.285 E(NCS )=0.000 E(NOE )=53.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7547.072 E(kin)=8012.282 temperature=460.585 | | Etotal =-15559.354 grad(E)=33.587 E(BOND)=3008.401 E(ANGL)=2083.197 | | E(DIHE)=641.772 E(IMPR)=114.881 E(VDW )=1881.693 E(ELEC)=-25023.650 | | E(HARM)=1663.033 E(CDIH)=16.608 E(NCS )=0.000 E(NOE )=54.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1409.235 E(kin)=314.915 temperature=18.103 | | Etotal =1310.367 grad(E)=1.584 E(BOND)=193.240 E(ANGL)=175.141 | | E(DIHE)=4.667 E(IMPR)=9.122 E(VDW )=160.690 E(ELEC)=436.768 | | E(HARM)=713.944 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=6.385 | | 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 810575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6100.776 E(kin)=8742.237 temperature=502.547 | | Etotal =-14843.014 grad(E)=35.707 E(BOND)=3287.857 E(ANGL)=2268.611 | | E(DIHE)=666.604 E(IMPR)=113.204 E(VDW )=2019.277 E(ELEC)=-25077.346 | | E(HARM)=1801.982 E(CDIH)=19.821 E(NCS )=0.000 E(NOE )=56.975 | | 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)=-5780.437 E(kin)=8779.468 temperature=504.687 | | Etotal =-14559.906 grad(E)=35.462 E(BOND)=3280.639 E(ANGL)=2249.375 | | E(DIHE)=658.018 E(IMPR)=125.538 E(VDW )=1851.415 E(ELEC)=-24672.091 | | E(HARM)=1873.615 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=57.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.609 E(kin)=117.220 temperature=6.738 | | Etotal =235.770 grad(E)=0.674 E(BOND)=90.105 E(ANGL)=75.060 | | E(DIHE)=3.719 E(IMPR)=7.683 E(VDW )=95.402 E(ELEC)=193.858 | | E(HARM)=103.496 E(CDIH)=4.196 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 100 steps ----------------------------- | E(kin)+E(total)=-6663.754 E(kin)=8395.875 temperature=482.636 | | Etotal =-15059.630 grad(E)=34.524 E(BOND)=3144.520 E(ANGL)=2166.286 | | E(DIHE)=649.895 E(IMPR)=120.209 E(VDW )=1866.554 E(ELEC)=-24847.870 | | E(HARM)=1768.324 E(CDIH)=16.422 E(NCS )=0.000 E(NOE )=56.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1337.270 E(kin)=451.220 temperature=25.938 | | Etotal =1065.856 grad(E)=1.536 E(BOND)=203.122 E(ANGL)=158.297 | | E(DIHE)=9.154 E(IMPR)=9.976 E(VDW )=133.006 E(ELEC)=380.883 | | E(HARM)=520.864 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=5.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5897.158 E(kin)=8596.435 temperature=494.165 | | Etotal =-14493.593 grad(E)=35.516 E(BOND)=3201.059 E(ANGL)=2298.369 | | E(DIHE)=673.811 E(IMPR)=124.893 E(VDW )=1891.952 E(ELEC)=-24614.915 | | E(HARM)=1873.616 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=44.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6107.667 E(kin)=8658.642 temperature=497.741 | | Etotal =-14766.309 grad(E)=35.084 E(BOND)=3222.700 E(ANGL)=2224.861 | | E(DIHE)=670.783 E(IMPR)=121.757 E(VDW )=1883.553 E(ELEC)=-24794.804 | | E(HARM)=1832.195 E(CDIH)=17.544 E(NCS )=0.000 E(NOE )=55.103 | | 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)=88.677 E(kin)=96.390 temperature=5.541 | | Etotal =156.352 grad(E)=0.537 E(BOND)=90.954 E(ANGL)=61.623 | | E(DIHE)=1.623 E(IMPR)=5.343 E(VDW )=63.808 E(ELEC)=127.951 | | E(HARM)=32.320 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=6.206 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6478.392 E(kin)=8483.464 temperature=487.671 | | Etotal =-14961.856 grad(E)=34.711 E(BOND)=3170.580 E(ANGL)=2185.811 | | E(DIHE)=656.858 E(IMPR)=120.725 E(VDW )=1872.220 E(ELEC)=-24830.182 | | E(HARM)=1789.614 E(CDIH)=16.796 E(NCS )=0.000 E(NOE )=55.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1124.070 E(kin)=392.650 temperature=22.571 | | Etotal =885.796 grad(E)=1.319 E(BOND)=177.825 E(ANGL)=136.871 | | E(DIHE)=12.397 E(IMPR)=8.740 E(VDW )=114.957 E(ELEC)=320.621 | | E(HARM)=426.757 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=5.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 811750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6269.743 E(kin)=8890.774 temperature=511.085 | | Etotal =-15160.517 grad(E)=33.908 E(BOND)=3075.741 E(ANGL)=2162.196 | | E(DIHE)=657.246 E(IMPR)=123.203 E(VDW )=1946.573 E(ELEC)=-24910.926 | | E(HARM)=1720.419 E(CDIH)=19.148 E(NCS )=0.000 E(NOE )=45.882 | | 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)=-6005.256 E(kin)=8766.080 temperature=503.917 | | Etotal =-14771.336 grad(E)=35.130 E(BOND)=3226.236 E(ANGL)=2237.916 | | E(DIHE)=670.896 E(IMPR)=125.114 E(VDW )=1943.334 E(ELEC)=-24888.695 | | E(HARM)=1843.220 E(CDIH)=20.187 E(NCS )=0.000 E(NOE )=50.456 | | 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)=136.772 E(kin)=85.979 temperature=4.942 | | Etotal =186.632 grad(E)=0.537 E(BOND)=105.283 E(ANGL)=47.550 | | E(DIHE)=9.304 E(IMPR)=6.224 E(VDW )=40.989 E(ELEC)=153.108 | | E(HARM)=59.632 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=5.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6360.108 E(kin)=8554.118 temperature=491.733 | | Etotal =-14914.226 grad(E)=34.816 E(BOND)=3184.494 E(ANGL)=2198.837 | | E(DIHE)=660.367 E(IMPR)=121.822 E(VDW )=1889.999 E(ELEC)=-24844.810 | | E(HARM)=1803.016 E(CDIH)=17.644 E(NCS )=0.000 E(NOE )=54.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=997.146 E(kin)=363.943 temperature=20.921 | | Etotal =777.167 grad(E)=1.187 E(BOND)=164.524 E(ANGL)=122.982 | | E(DIHE)=13.186 E(IMPR)=8.402 E(VDW )=106.206 E(ELEC)=289.138 | | E(HARM)=371.509 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=5.972 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.04250 0.02100 -0.04453 ang. mom. [amu A/ps] : 101258.37702 -68017.39718-485701.83920 kin. ener. [Kcal/mol] : 1.47504 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: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5836 SELRPN: 0 atoms have been selected out of 5836 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 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= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00624 0.00520 0.01502 ang. mom. [amu A/ps] : 6805.55100 103948.21832 191401.63327 kin. ener. [Kcal/mol] : 0.10169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/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 14924 exclusions, 5050 interactions(1-4) and 9874 GB exclusions NBONDS: found 810601 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)=-6870.497 E(kin)=8695.947 temperature=499.886 | | Etotal =-15566.443 grad(E)=33.393 E(BOND)=3075.741 E(ANGL)=2162.196 | | E(DIHE)=1971.739 E(IMPR)=123.203 E(VDW )=1946.573 E(ELEC)=-24910.926 | | E(HARM)=0.000 E(CDIH)=19.148 E(NCS )=0.000 E(NOE )=45.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5670.129 E(kin)=8533.456 temperature=490.545 | | Etotal =-14203.586 grad(E)=34.977 E(BOND)=3165.173 E(ANGL)=2478.848 | | E(DIHE)=1818.559 E(IMPR)=165.574 E(VDW )=1530.455 E(ELEC)=-23457.955 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=81.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6306.692 E(kin)=8546.223 temperature=491.279 | | Etotal =-14852.915 grad(E)=34.157 E(BOND)=3150.225 E(ANGL)=2336.937 | | E(DIHE)=1872.075 E(IMPR)=141.658 E(VDW )=1852.943 E(ELEC)=-24295.718 | | E(HARM)=0.000 E(CDIH)=19.833 E(NCS )=0.000 E(NOE )=69.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=385.324 E(kin)=92.419 temperature=5.313 | | Etotal =406.817 grad(E)=0.482 E(BOND)=88.690 E(ANGL)=86.929 | | E(DIHE)=38.385 E(IMPR)=11.435 E(VDW )=187.858 E(ELEC)=495.794 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=9.101 | | 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 806765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4756.067 E(kin)=8659.896 temperature=497.813 | | Etotal =-13415.963 grad(E)=36.257 E(BOND)=3267.473 E(ANGL)=2665.203 | | E(DIHE)=1874.112 E(IMPR)=185.414 E(VDW )=861.965 E(ELEC)=-22359.148 | | E(HARM)=0.000 E(CDIH)=29.322 E(NCS )=0.000 E(NOE )=59.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5168.242 E(kin)=8592.673 temperature=493.949 | | Etotal =-13760.915 grad(E)=35.226 E(BOND)=3254.998 E(ANGL)=2505.086 | | E(DIHE)=1842.845 E(IMPR)=163.838 E(VDW )=1138.274 E(ELEC)=-22751.391 | | E(HARM)=0.000 E(CDIH)=19.242 E(NCS )=0.000 E(NOE )=66.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=278.381 E(kin)=89.922 temperature=5.169 | | Etotal =273.937 grad(E)=0.510 E(BOND)=89.072 E(ANGL)=73.137 | | E(DIHE)=16.767 E(IMPR)=12.874 E(VDW )=166.211 E(ELEC)=335.849 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=12.131 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5737.467 E(kin)=8569.448 temperature=492.614 | | Etotal =-14306.915 grad(E)=34.692 E(BOND)=3202.612 E(ANGL)=2421.012 | | E(DIHE)=1857.460 E(IMPR)=152.748 E(VDW )=1495.608 E(ELEC)=-23523.555 | | E(HARM)=0.000 E(CDIH)=19.538 E(NCS )=0.000 E(NOE )=67.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=661.062 E(kin)=94.091 temperature=5.409 | | Etotal =646.829 grad(E)=0.729 E(BOND)=103.171 E(ANGL)=116.281 | | E(DIHE)=33.028 E(IMPR)=16.470 E(VDW )=398.931 E(ELEC)=880.648 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=10.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4374.540 E(kin)=8674.012 temperature=498.625 | | Etotal =-13048.551 grad(E)=36.439 E(BOND)=3280.092 E(ANGL)=2677.333 | | E(DIHE)=1898.500 E(IMPR)=185.979 E(VDW )=627.458 E(ELEC)=-21791.802 | | E(HARM)=0.000 E(CDIH)=19.134 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4547.983 E(kin)=8652.155 temperature=497.368 | | Etotal =-13200.138 grad(E)=35.807 E(BOND)=3326.111 E(ANGL)=2621.549 | | E(DIHE)=1893.447 E(IMPR)=178.578 E(VDW )=741.919 E(ELEC)=-22040.372 | | E(HARM)=0.000 E(CDIH)=21.347 E(NCS )=0.000 E(NOE )=57.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.313 E(kin)=100.608 temperature=5.783 | | Etotal =165.312 grad(E)=0.567 E(BOND)=80.237 E(ANGL)=67.724 | | E(DIHE)=9.281 E(IMPR)=7.498 E(VDW )=81.783 E(ELEC)=168.094 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=5.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5340.972 E(kin)=8597.017 temperature=494.199 | | Etotal =-13937.989 grad(E)=35.064 E(BOND)=3243.778 E(ANGL)=2487.857 | | E(DIHE)=1869.455 E(IMPR)=161.358 E(VDW )=1244.379 E(ELEC)=-23029.160 | | E(HARM)=0.000 E(CDIH)=20.141 E(NCS )=0.000 E(NOE )=64.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=782.747 E(kin)=103.904 temperature=5.973 | | Etotal =748.496 grad(E)=0.859 E(BOND)=112.390 E(ANGL)=139.570 | | E(DIHE)=32.307 E(IMPR)=18.650 E(VDW )=484.314 E(ELEC)=1007.619 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=10.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4321.489 E(kin)=8712.267 temperature=500.824 | | Etotal =-13033.756 grad(E)=35.621 E(BOND)=3266.032 E(ANGL)=2536.329 | | E(DIHE)=1883.422 E(IMPR)=191.884 E(VDW )=515.753 E(ELEC)=-21508.207 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=65.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4381.381 E(kin)=8692.197 temperature=499.670 | | Etotal =-13073.578 grad(E)=35.936 E(BOND)=3332.268 E(ANGL)=2578.212 | | E(DIHE)=1886.195 E(IMPR)=180.381 E(VDW )=585.458 E(ELEC)=-21718.682 | | E(HARM)=0.000 E(CDIH)=21.782 E(NCS )=0.000 E(NOE )=60.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.986 E(kin)=88.583 temperature=5.092 | | Etotal =100.437 grad(E)=0.552 E(BOND)=87.839 E(ANGL)=64.814 | | E(DIHE)=16.826 E(IMPR)=4.890 E(VDW )=56.911 E(ELEC)=124.128 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=4.648 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5101.074 E(kin)=8620.812 temperature=495.567 | | Etotal =-13721.886 grad(E)=35.282 E(BOND)=3265.901 E(ANGL)=2510.446 | | E(DIHE)=1873.640 E(IMPR)=166.114 E(VDW )=1079.648 E(ELEC)=-22701.541 | | E(HARM)=0.000 E(CDIH)=20.551 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 200 steps ----------------------- | E(kin)+E(total)=795.411 E(kin)=108.432 temperature=6.233 | | Etotal =750.205 grad(E)=0.879 E(BOND)=113.449 E(ANGL)=131.114 | | E(DIHE)=30.102 E(IMPR)=18.295 E(VDW )=508.072 E(ELEC)=1042.750 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=9.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4185.374 E(kin)=8829.787 temperature=507.580 | | Etotal =-13015.162 grad(E)=35.384 E(BOND)=3360.896 E(ANGL)=2482.747 | | E(DIHE)=1880.253 E(IMPR)=180.495 E(VDW )=574.062 E(ELEC)=-21573.803 | | E(HARM)=0.000 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=71.346 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4199.987 E(kin)=8682.658 temperature=499.122 | | Etotal =-12882.646 grad(E)=36.069 E(BOND)=3334.775 E(ANGL)=2634.946 | | E(DIHE)=1875.034 E(IMPR)=179.968 E(VDW )=562.212 E(ELEC)=-21554.375 | | E(HARM)=0.000 E(CDIH)=18.867 E(NCS )=0.000 E(NOE )=65.927 | | 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)=43.706 E(kin)=90.824 temperature=5.221 | | Etotal =87.361 grad(E)=0.525 E(BOND)=62.437 E(ANGL)=70.928 | | E(DIHE)=11.409 E(IMPR)=7.309 E(VDW )=25.143 E(ELEC)=48.517 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=9.227 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4920.857 E(kin)=8633.181 temperature=496.278 | | Etotal =-13554.038 grad(E)=35.439 E(BOND)=3279.676 E(ANGL)=2535.346 | | E(DIHE)=1873.919 E(IMPR)=168.885 E(VDW )=976.161 E(ELEC)=-22472.108 | | E(HARM)=0.000 E(CDIH)=20.214 E(NCS )=0.000 E(NOE )=63.868 | | 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 250 steps ----------------------- | E(kin)+E(total)=797.771 E(kin)=108.017 temperature=6.209 | | Etotal =751.309 grad(E)=0.879 E(BOND)=108.790 E(ANGL)=131.297 | | E(DIHE)=27.409 E(IMPR)=17.583 E(VDW )=499.475 E(ELEC)=1039.659 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=9.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4019.208 E(kin)=8642.837 temperature=496.833 | | Etotal =-12662.044 grad(E)=36.101 E(BOND)=3540.434 E(ANGL)=2580.223 | | E(DIHE)=1854.811 E(IMPR)=182.536 E(VDW )=705.856 E(ELEC)=-21617.315 | | E(HARM)=0.000 E(CDIH)=32.904 E(NCS )=0.000 E(NOE )=58.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4134.312 E(kin)=8673.733 temperature=498.609 | | Etotal =-12808.045 grad(E)=36.154 E(BOND)=3345.874 E(ANGL)=2668.974 | | E(DIHE)=1874.147 E(IMPR)=183.641 E(VDW )=628.760 E(ELEC)=-21593.325 | | E(HARM)=0.000 E(CDIH)=22.670 E(NCS )=0.000 E(NOE )=61.213 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.342 E(kin)=69.151 temperature=3.975 | | Etotal =98.294 grad(E)=0.486 E(BOND)=74.353 E(ANGL)=69.035 | | E(DIHE)=15.141 E(IMPR)=6.234 E(VDW )=37.673 E(ELEC)=50.703 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=4.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4789.766 E(kin)=8639.940 temperature=496.666 | | Etotal =-13429.706 grad(E)=35.559 E(BOND)=3290.709 E(ANGL)=2557.618 | | E(DIHE)=1873.957 E(IMPR)=171.344 E(VDW )=918.261 E(ELEC)=-22325.644 | | E(HARM)=0.000 E(CDIH)=20.624 E(NCS )=0.000 E(NOE )=63.426 | | 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 300 steps ----------------------- | E(kin)+E(total)=785.366 E(kin)=103.675 temperature=5.960 | | Etotal =741.141 grad(E)=0.868 E(BOND)=106.737 E(ANGL)=132.816 | | E(DIHE)=25.773 E(IMPR)=17.157 E(VDW )=474.230 E(ELEC)=1004.206 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=8.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3982.021 E(kin)=8653.596 temperature=497.451 | | Etotal =-12635.617 grad(E)=35.927 E(BOND)=3383.556 E(ANGL)=2696.379 | | E(DIHE)=1867.084 E(IMPR)=170.167 E(VDW )=564.437 E(ELEC)=-21406.666 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=72.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4053.659 E(kin)=8693.493 temperature=499.745 | | Etotal =-12747.151 grad(E)=36.141 E(BOND)=3341.877 E(ANGL)=2662.429 | | E(DIHE)=1861.765 E(IMPR)=178.919 E(VDW )=643.320 E(ELEC)=-21531.929 | | E(HARM)=0.000 E(CDIH)=21.484 E(NCS )=0.000 E(NOE )=74.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.346 E(kin)=79.542 temperature=4.572 | | Etotal =90.128 grad(E)=0.351 E(BOND)=63.802 E(ANGL)=54.023 | | E(DIHE)=4.655 E(IMPR)=7.830 E(VDW )=70.646 E(ELEC)=110.255 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=9.578 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4684.608 E(kin)=8647.590 temperature=497.106 | | Etotal =-13332.198 grad(E)=35.642 E(BOND)=3298.019 E(ANGL)=2572.591 | | E(DIHE)=1872.215 E(IMPR)=172.426 E(VDW )=878.984 E(ELEC)=-22212.256 | | E(HARM)=0.000 E(CDIH)=20.747 E(NCS )=0.000 E(NOE )=65.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=771.567 E(kin)=102.313 temperature=5.881 | | Etotal =727.343 grad(E)=0.840 E(BOND)=103.283 E(ANGL)=129.931 | | E(DIHE)=24.304 E(IMPR)=16.373 E(VDW )=450.262 E(ELEC)=971.208 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=9.910 | | 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 759931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-4025.127 E(kin)=8600.081 temperature=494.375 | | Etotal =-12625.207 grad(E)=36.339 E(BOND)=3458.866 E(ANGL)=2645.767 | | E(DIHE)=1875.193 E(IMPR)=181.249 E(VDW )=545.295 E(ELEC)=-21421.109 | | E(HARM)=0.000 E(CDIH)=11.062 E(NCS )=0.000 E(NOE )=78.470 | | 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)=-4029.496 E(kin)=8704.315 temperature=500.367 | | Etotal =-12733.811 grad(E)=36.051 E(BOND)=3328.458 E(ANGL)=2651.286 | | E(DIHE)=1863.632 E(IMPR)=175.939 E(VDW )=530.377 E(ELEC)=-21371.757 | | E(HARM)=0.000 E(CDIH)=18.388 E(NCS )=0.000 E(NOE )=69.867 | | 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)=35.986 E(kin)=67.832 temperature=3.899 | | Etotal =69.965 grad(E)=0.339 E(BOND)=63.184 E(ANGL)=44.957 | | E(DIHE)=5.314 E(IMPR)=5.353 E(VDW )=26.238 E(ELEC)=51.729 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=10.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4602.719 E(kin)=8654.681 temperature=497.514 | | Etotal =-13257.400 grad(E)=35.693 E(BOND)=3301.823 E(ANGL)=2582.428 | | E(DIHE)=1871.142 E(IMPR)=172.865 E(VDW )=835.408 E(ELEC)=-22107.194 | | E(HARM)=0.000 E(CDIH)=20.452 E(NCS )=0.000 E(NOE )=65.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=753.660 E(kin)=100.432 temperature=5.773 | | Etotal =708.995 grad(E)=0.806 E(BOND)=99.671 E(ANGL)=125.307 | | E(DIHE)=22.987 E(IMPR)=15.476 E(VDW )=436.775 E(ELEC)=950.232 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=10.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3994.785 E(kin)=8706.300 temperature=500.481 | | Etotal =-12701.085 grad(E)=36.277 E(BOND)=3384.198 E(ANGL)=2602.919 | | E(DIHE)=1861.545 E(IMPR)=181.944 E(VDW )=584.705 E(ELEC)=-21415.170 | | E(HARM)=0.000 E(CDIH)=26.684 E(NCS )=0.000 E(NOE )=72.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3976.637 E(kin)=8697.602 temperature=499.981 | | Etotal =-12674.239 grad(E)=36.133 E(BOND)=3340.504 E(ANGL)=2673.152 | | E(DIHE)=1865.227 E(IMPR)=179.630 E(VDW )=595.079 E(ELEC)=-21419.506 | | E(HARM)=0.000 E(CDIH)=21.469 E(NCS )=0.000 E(NOE )=70.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.635 E(kin)=54.069 temperature=3.108 | | Etotal =52.789 grad(E)=0.221 E(BOND)=70.046 E(ANGL)=45.981 | | E(DIHE)=6.788 E(IMPR)=5.566 E(VDW )=27.009 E(ELEC)=50.831 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=9.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4533.154 E(kin)=8659.450 temperature=497.788 | | Etotal =-13192.604 grad(E)=35.742 E(BOND)=3306.121 E(ANGL)=2592.508 | | E(DIHE)=1870.485 E(IMPR)=173.617 E(VDW )=808.705 E(ELEC)=-22030.784 | | E(HARM)=0.000 E(CDIH)=20.565 E(NCS )=0.000 E(NOE )=66.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=737.313 E(kin)=97.327 temperature=5.595 | | Etotal =693.339 grad(E)=0.776 E(BOND)=97.588 E(ANGL)=122.495 | | E(DIHE)=21.870 E(IMPR)=14.861 E(VDW )=418.761 E(ELEC)=921.742 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=10.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3899.588 E(kin)=8709.933 temperature=500.690 | | Etotal =-12609.521 grad(E)=36.098 E(BOND)=3312.625 E(ANGL)=2694.906 | | E(DIHE)=1814.309 E(IMPR)=180.087 E(VDW )=626.689 E(ELEC)=-21325.101 | | E(HARM)=0.000 E(CDIH)=22.607 E(NCS )=0.000 E(NOE )=64.357 | | 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)=-3904.445 E(kin)=8684.758 temperature=499.242 | | Etotal =-12589.203 grad(E)=36.309 E(BOND)=3361.124 E(ANGL)=2684.406 | | E(DIHE)=1842.435 E(IMPR)=180.642 E(VDW )=576.448 E(ELEC)=-21328.387 | | E(HARM)=0.000 E(CDIH)=21.448 E(NCS )=0.000 E(NOE )=72.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.393 E(kin)=52.145 temperature=2.998 | | Etotal =52.201 grad(E)=0.226 E(BOND)=55.642 E(ANGL)=44.132 | | E(DIHE)=11.340 E(IMPR)=4.264 E(VDW )=18.715 E(ELEC)=48.253 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=14.309 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4470.283 E(kin)=8661.981 temperature=497.933 | | Etotal =-13132.264 grad(E)=35.798 E(BOND)=3311.622 E(ANGL)=2601.698 | | E(DIHE)=1867.680 E(IMPR)=174.319 E(VDW )=785.479 E(ELEC)=-21960.544 | | E(HARM)=0.000 E(CDIH)=20.653 E(NCS )=0.000 E(NOE )=66.830 | | 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 500 steps ----------------------- | E(kin)+E(total)=724.572 E(kin)=94.101 temperature=5.409 | | Etotal =682.413 grad(E)=0.759 E(BOND)=95.671 E(ANGL)=120.247 | | E(DIHE)=22.674 E(IMPR)=14.319 E(VDW )=403.379 E(ELEC)=899.602 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=10.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3925.770 E(kin)=8717.513 temperature=501.125 | | Etotal =-12643.283 grad(E)=36.232 E(BOND)=3351.960 E(ANGL)=2573.091 | | E(DIHE)=1859.047 E(IMPR)=176.960 E(VDW )=602.561 E(ELEC)=-21289.103 | | E(HARM)=0.000 E(CDIH)=17.578 E(NCS )=0.000 E(NOE )=64.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3912.369 E(kin)=8703.654 temperature=500.329 | | Etotal =-12616.023 grad(E)=36.172 E(BOND)=3341.609 E(ANGL)=2654.499 | | E(DIHE)=1849.173 E(IMPR)=182.962 E(VDW )=659.970 E(ELEC)=-21391.861 | | E(HARM)=0.000 E(CDIH)=19.003 E(NCS )=0.000 E(NOE )=68.623 | | 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)=17.310 E(kin)=51.507 temperature=2.961 | | Etotal =51.340 grad(E)=0.205 E(BOND)=59.372 E(ANGL)=58.002 | | E(DIHE)=18.280 E(IMPR)=5.423 E(VDW )=46.874 E(ELEC)=72.775 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=7.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4419.564 E(kin)=8665.769 temperature=498.151 | | Etotal =-13085.333 grad(E)=35.832 E(BOND)=3314.348 E(ANGL)=2606.498 | | E(DIHE)=1865.998 E(IMPR)=175.105 E(VDW )=774.069 E(ELEC)=-21908.846 | | E(HARM)=0.000 E(CDIH)=20.503 E(NCS )=0.000 E(NOE )=66.993 | | 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 550 steps ----------------------- | E(kin)+E(total)=709.246 E(kin)=91.840 temperature=5.279 | | Etotal =667.546 grad(E)=0.734 E(BOND)=93.358 E(ANGL)=116.966 | | E(DIHE)=22.936 E(IMPR)=13.973 E(VDW )=386.554 E(ELEC)=873.453 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=10.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3891.201 E(kin)=8780.416 temperature=504.741 | | Etotal =-12671.616 grad(E)=35.959 E(BOND)=3373.096 E(ANGL)=2620.394 | | E(DIHE)=1856.187 E(IMPR)=184.607 E(VDW )=601.242 E(ELEC)=-21394.657 | | E(HARM)=0.000 E(CDIH)=15.828 E(NCS )=0.000 E(NOE )=71.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3930.504 E(kin)=8693.704 temperature=499.757 | | Etotal =-12624.209 grad(E)=36.132 E(BOND)=3338.377 E(ANGL)=2655.207 | | E(DIHE)=1859.941 E(IMPR)=183.961 E(VDW )=633.279 E(ELEC)=-21386.741 | | E(HARM)=0.000 E(CDIH)=19.602 E(NCS )=0.000 E(NOE )=72.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.058 E(kin)=45.918 temperature=2.640 | | Etotal =53.937 grad(E)=0.239 E(BOND)=63.702 E(ANGL)=66.507 | | E(DIHE)=10.436 E(IMPR)=8.722 E(VDW )=41.675 E(ELEC)=57.891 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=9.129 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4378.809 E(kin)=8668.097 temperature=498.285 | | Etotal =-13046.906 grad(E)=35.857 E(BOND)=3316.350 E(ANGL)=2610.557 | | E(DIHE)=1865.493 E(IMPR)=175.843 E(VDW )=762.337 E(ELEC)=-21865.337 | | E(HARM)=0.000 E(CDIH)=20.428 E(NCS )=0.000 E(NOE )=67.424 | | 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 600 steps ----------------------- | E(kin)+E(total)=692.428 E(kin)=89.258 temperature=5.131 | | Etotal =651.896 grad(E)=0.711 E(BOND)=91.497 E(ANGL)=114.415 | | E(DIHE)=22.229 E(IMPR)=13.831 E(VDW )=372.332 E(ELEC)=848.791 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=10.518 | | 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 750043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3880.719 E(kin)=8726.299 temperature=501.631 | | Etotal =-12607.018 grad(E)=35.976 E(BOND)=3420.428 E(ANGL)=2602.351 | | E(DIHE)=1843.746 E(IMPR)=169.504 E(VDW )=521.315 E(ELEC)=-21252.129 | | E(HARM)=0.000 E(CDIH)=17.715 E(NCS )=0.000 E(NOE )=70.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3927.679 E(kin)=8695.590 temperature=499.865 | | Etotal =-12623.269 grad(E)=36.096 E(BOND)=3324.854 E(ANGL)=2681.125 | | E(DIHE)=1838.676 E(IMPR)=184.746 E(VDW )=571.121 E(ELEC)=-21313.726 | | E(HARM)=0.000 E(CDIH)=21.982 E(NCS )=0.000 E(NOE )=67.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.218 E(kin)=47.417 temperature=2.726 | | Etotal =52.729 grad(E)=0.244 E(BOND)=59.149 E(ANGL)=47.089 | | E(DIHE)=6.686 E(IMPR)=6.281 E(VDW )=33.757 E(ELEC)=67.126 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=7.375 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4344.107 E(kin)=8670.212 temperature=498.406 | | Etotal =-13014.318 grad(E)=35.876 E(BOND)=3317.004 E(ANGL)=2615.985 | | E(DIHE)=1863.430 E(IMPR)=176.528 E(VDW )=747.628 E(ELEC)=-21822.905 | | E(HARM)=0.000 E(CDIH)=20.548 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 650 steps ----------------------- | E(kin)+E(total)=676.068 E(kin)=87.068 temperature=5.005 | | Etotal =636.581 grad(E)=0.690 E(BOND)=89.453 E(ANGL)=112.286 | | E(DIHE)=22.597 E(IMPR)=13.611 E(VDW )=361.456 E(ELEC)=828.842 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=10.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3910.476 E(kin)=8804.546 temperature=506.129 | | Etotal =-12715.021 grad(E)=35.764 E(BOND)=3380.549 E(ANGL)=2568.074 | | E(DIHE)=1850.454 E(IMPR)=183.612 E(VDW )=569.211 E(ELEC)=-21374.976 | | E(HARM)=0.000 E(CDIH)=23.748 E(NCS )=0.000 E(NOE )=84.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3859.760 E(kin)=8703.095 temperature=500.297 | | Etotal =-12562.855 grad(E)=36.138 E(BOND)=3323.598 E(ANGL)=2690.462 | | E(DIHE)=1854.999 E(IMPR)=177.462 E(VDW )=595.016 E(ELEC)=-21304.996 | | E(HARM)=0.000 E(CDIH)=22.095 E(NCS )=0.000 E(NOE )=78.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.978 E(kin)=50.556 temperature=2.906 | | Etotal =57.045 grad(E)=0.238 E(BOND)=50.271 E(ANGL)=47.193 | | E(DIHE)=9.224 E(IMPR)=6.323 E(VDW )=28.718 E(ELEC)=59.344 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=7.305 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4309.510 E(kin)=8672.561 temperature=498.541 | | Etotal =-12982.071 grad(E)=35.895 E(BOND)=3317.475 E(ANGL)=2621.305 | | E(DIHE)=1862.828 E(IMPR)=176.595 E(VDW )=736.727 E(ELEC)=-21785.912 | | E(HARM)=0.000 E(CDIH)=20.658 E(NCS )=0.000 E(NOE )=68.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=663.338 E(kin)=85.403 temperature=4.909 | | Etotal =624.533 grad(E)=0.671 E(BOND)=87.257 E(ANGL)=110.610 | | E(DIHE)=22.021 E(IMPR)=13.226 E(VDW )=350.603 E(ELEC)=809.909 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=10.518 | | 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 753196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3903.770 E(kin)=8789.625 temperature=505.271 | | Etotal =-12693.395 grad(E)=35.658 E(BOND)=3325.326 E(ANGL)=2595.394 | | E(DIHE)=1851.868 E(IMPR)=168.565 E(VDW )=814.227 E(ELEC)=-21531.092 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=69.357 | | 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)=-3943.446 E(kin)=8696.501 temperature=499.918 | | Etotal =-12639.947 grad(E)=36.039 E(BOND)=3309.968 E(ANGL)=2671.804 | | E(DIHE)=1842.257 E(IMPR)=183.416 E(VDW )=720.661 E(ELEC)=-21458.631 | | E(HARM)=0.000 E(CDIH)=20.990 E(NCS )=0.000 E(NOE )=69.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.144 E(kin)=52.293 temperature=3.006 | | Etotal =60.822 grad(E)=0.230 E(BOND)=57.195 E(ANGL)=64.381 | | E(DIHE)=11.231 E(IMPR)=7.449 E(VDW )=113.950 E(ELEC)=86.600 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=7.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4285.106 E(kin)=8674.157 temperature=498.633 | | Etotal =-12959.263 grad(E)=35.904 E(BOND)=3316.975 E(ANGL)=2624.672 | | E(DIHE)=1861.456 E(IMPR)=177.049 E(VDW )=735.656 E(ELEC)=-21764.093 | | E(HARM)=0.000 E(CDIH)=20.680 E(NCS )=0.000 E(NOE )=68.342 | | 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 750 steps ----------------------- | E(kin)+E(total)=647.385 E(kin)=83.817 temperature=4.818 | | Etotal =609.564 grad(E)=0.652 E(BOND)=85.602 E(ANGL)=108.875 | | E(DIHE)=22.076 E(IMPR)=13.033 E(VDW )=340.013 E(ELEC)=787.011 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=10.354 | | 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 755381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3949.882 E(kin)=8621.368 temperature=495.599 | | Etotal =-12571.250 grad(E)=36.443 E(BOND)=3302.032 E(ANGL)=2732.435 | | E(DIHE)=1857.718 E(IMPR)=188.729 E(VDW )=718.851 E(ELEC)=-21468.164 | | E(HARM)=0.000 E(CDIH)=16.765 E(NCS )=0.000 E(NOE )=80.385 | | 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)=-3957.682 E(kin)=8702.210 temperature=500.246 | | Etotal =-12659.892 grad(E)=36.017 E(BOND)=3309.068 E(ANGL)=2661.667 | | E(DIHE)=1852.838 E(IMPR)=178.718 E(VDW )=733.948 E(ELEC)=-21483.943 | | E(HARM)=0.000 E(CDIH)=20.005 E(NCS )=0.000 E(NOE )=67.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.940 E(kin)=57.764 temperature=3.321 | | Etotal =61.744 grad(E)=0.364 E(BOND)=52.006 E(ANGL)=45.441 | | E(DIHE)=12.263 E(IMPR)=6.233 E(VDW )=33.403 E(ELEC)=35.712 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=12.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4264.642 E(kin)=8675.910 temperature=498.734 | | Etotal =-12940.552 grad(E)=35.911 E(BOND)=3316.480 E(ANGL)=2626.984 | | E(DIHE)=1860.918 E(IMPR)=177.154 E(VDW )=735.549 E(ELEC)=-21746.584 | | E(HARM)=0.000 E(CDIH)=20.638 E(NCS )=0.000 E(NOE )=68.309 | | 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 800 steps ----------------------- | E(kin)+E(total)=631.857 E(kin)=82.710 temperature=4.755 | | Etotal =594.840 grad(E)=0.638 E(BOND)=83.919 E(ANGL)=106.406 | | E(DIHE)=21.694 E(IMPR)=12.721 E(VDW )=329.323 E(ELEC)=765.084 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=10.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4004.247 E(kin)=8742.033 temperature=502.535 | | Etotal =-12746.280 grad(E)=35.791 E(BOND)=3187.793 E(ANGL)=2654.035 | | E(DIHE)=1824.954 E(IMPR)=190.353 E(VDW )=592.320 E(ELEC)=-21300.200 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=89.658 | | 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)=-3955.091 E(kin)=8707.053 temperature=500.524 | | Etotal =-12662.144 grad(E)=35.954 E(BOND)=3309.141 E(ANGL)=2649.840 | | E(DIHE)=1838.606 E(IMPR)=185.736 E(VDW )=654.193 E(ELEC)=-21394.480 | | E(HARM)=0.000 E(CDIH)=21.108 E(NCS )=0.000 E(NOE )=73.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.800 E(kin)=54.910 temperature=3.157 | | Etotal =64.840 grad(E)=0.295 E(BOND)=49.443 E(ANGL)=53.429 | | E(DIHE)=15.543 E(IMPR)=9.243 E(VDW )=38.879 E(ELEC)=40.523 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=8.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4246.433 E(kin)=8677.742 temperature=498.839 | | Etotal =-12924.175 grad(E)=35.914 E(BOND)=3316.049 E(ANGL)=2628.328 | | E(DIHE)=1859.605 E(IMPR)=177.659 E(VDW )=730.763 E(ELEC)=-21725.872 | | E(HARM)=0.000 E(CDIH)=20.666 E(NCS )=0.000 E(NOE )=68.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=617.355 E(kin)=81.667 temperature=4.695 | | Etotal =580.999 grad(E)=0.623 E(BOND)=82.310 E(ANGL)=104.178 | | E(DIHE)=22.016 E(IMPR)=12.705 E(VDW )=320.202 E(ELEC)=746.914 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=10.441 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3961.223 E(kin)=8753.149 temperature=503.174 | | Etotal =-12714.372 grad(E)=35.967 E(BOND)=3224.142 E(ANGL)=2678.395 | | E(DIHE)=1831.802 E(IMPR)=187.816 E(VDW )=521.462 E(ELEC)=-21250.303 | | E(HARM)=0.000 E(CDIH)=24.645 E(NCS )=0.000 E(NOE )=67.669 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3981.955 E(kin)=8693.911 temperature=499.769 | | Etotal =-12675.866 grad(E)=35.936 E(BOND)=3285.668 E(ANGL)=2642.062 | | E(DIHE)=1829.185 E(IMPR)=186.352 E(VDW )=569.095 E(ELEC)=-21275.198 | | E(HARM)=0.000 E(CDIH)=20.418 E(NCS )=0.000 E(NOE )=66.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.135 E(kin)=47.718 temperature=2.743 | | Etotal =50.502 grad(E)=0.233 E(BOND)=47.189 E(ANGL)=52.374 | | E(DIHE)=9.334 E(IMPR)=4.111 E(VDW )=18.553 E(ELEC)=30.526 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=10.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-4231.740 E(kin)=8678.640 temperature=498.891 | | Etotal =-12910.380 grad(E)=35.915 E(BOND)=3314.361 E(ANGL)=2629.091 | | E(DIHE)=1857.915 E(IMPR)=178.142 E(VDW )=721.782 E(ELEC)=-21700.834 | | E(HARM)=0.000 E(CDIH)=20.652 E(NCS )=0.000 E(NOE )=68.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=603.044 E(kin)=80.245 temperature=4.613 | | Etotal =567.612 grad(E)=0.608 E(BOND)=81.060 E(ANGL)=102.041 | | E(DIHE)=22.609 E(IMPR)=12.544 E(VDW )=313.406 E(ELEC)=733.210 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=10.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4035.994 E(kin)=8658.179 temperature=497.715 | | Etotal =-12694.173 grad(E)=36.069 E(BOND)=3342.266 E(ANGL)=2598.737 | | E(DIHE)=1835.412 E(IMPR)=182.179 E(VDW )=762.397 E(ELEC)=-21487.709 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=61.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3995.474 E(kin)=8704.585 temperature=500.382 | | Etotal =-12700.059 grad(E)=35.924 E(BOND)=3285.079 E(ANGL)=2645.953 | | E(DIHE)=1833.190 E(IMPR)=193.828 E(VDW )=644.573 E(ELEC)=-21389.376 | | E(HARM)=0.000 E(CDIH)=20.082 E(NCS )=0.000 E(NOE )=66.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.602 E(kin)=47.678 temperature=2.741 | | Etotal =52.518 grad(E)=0.279 E(BOND)=38.961 E(ANGL)=42.626 | | E(DIHE)=6.221 E(IMPR)=9.784 E(VDW )=74.778 E(ELEC)=82.932 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=9.081 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-4219.305 E(kin)=8680.006 temperature=498.969 | | Etotal =-12899.311 grad(E)=35.915 E(BOND)=3312.820 E(ANGL)=2629.979 | | E(DIHE)=1856.614 E(IMPR)=178.967 E(VDW )=717.718 E(ELEC)=-21684.442 | | E(HARM)=0.000 E(CDIH)=20.622 E(NCS )=0.000 E(NOE )=68.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=589.349 E(kin)=79.079 temperature=4.546 | | Etotal =554.596 grad(E)=0.596 E(BOND)=79.672 E(ANGL)=99.871 | | E(DIHE)=22.733 E(IMPR)=12.899 E(VDW )=306.016 E(ELEC)=717.287 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=10.400 | | 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 763246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3938.931 E(kin)=8653.122 temperature=497.424 | | Etotal =-12592.054 grad(E)=35.796 E(BOND)=3302.992 E(ANGL)=2652.380 | | E(DIHE)=1833.694 E(IMPR)=199.349 E(VDW )=672.173 E(ELEC)=-21341.260 | | E(HARM)=0.000 E(CDIH)=16.601 E(NCS )=0.000 E(NOE )=72.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4022.684 E(kin)=8684.610 temperature=499.234 | | Etotal =-12707.294 grad(E)=35.928 E(BOND)=3284.039 E(ANGL)=2619.609 | | E(DIHE)=1835.595 E(IMPR)=192.054 E(VDW )=753.046 E(ELEC)=-21474.128 | | E(HARM)=0.000 E(CDIH)=18.574 E(NCS )=0.000 E(NOE )=63.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.621 E(kin)=48.041 temperature=2.762 | | Etotal =66.619 grad(E)=0.283 E(BOND)=43.576 E(ANGL)=41.563 | | E(DIHE)=6.789 E(IMPR)=7.562 E(VDW )=72.287 E(ELEC)=92.659 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=9.014 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-4209.474 E(kin)=8680.236 temperature=498.983 | | Etotal =-12889.710 grad(E)=35.916 E(BOND)=3311.381 E(ANGL)=2629.460 | | E(DIHE)=1855.563 E(IMPR)=179.621 E(VDW )=719.485 E(ELEC)=-21673.926 | | E(HARM)=0.000 E(CDIH)=20.520 E(NCS )=0.000 E(NOE )=68.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=576.071 E(kin)=77.829 temperature=4.474 | | Etotal =542.376 grad(E)=0.584 E(BOND)=78.514 E(ANGL)=97.811 | | E(DIHE)=22.677 E(IMPR)=13.002 E(VDW )=298.804 E(ELEC)=700.932 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=10.381 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3889.113 E(kin)=8770.181 temperature=504.153 | | Etotal =-12659.293 grad(E)=35.567 E(BOND)=3327.885 E(ANGL)=2523.353 | | E(DIHE)=1841.959 E(IMPR)=172.792 E(VDW )=667.966 E(ELEC)=-21270.646 | | E(HARM)=0.000 E(CDIH)=24.423 E(NCS )=0.000 E(NOE )=52.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3866.545 E(kin)=8694.556 temperature=499.806 | | Etotal =-12561.100 grad(E)=36.032 E(BOND)=3283.464 E(ANGL)=2643.555 | | E(DIHE)=1841.079 E(IMPR)=185.099 E(VDW )=647.146 E(ELEC)=-21250.304 | | E(HARM)=0.000 E(CDIH)=18.815 E(NCS )=0.000 E(NOE )=70.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.138 E(kin)=59.522 temperature=3.422 | | Etotal =64.090 grad(E)=0.299 E(BOND)=49.594 E(ANGL)=40.112 | | E(DIHE)=6.873 E(IMPR)=8.385 E(VDW )=26.996 E(ELEC)=50.337 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=6.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-4193.144 E(kin)=8680.918 temperature=499.022 | | Etotal =-12874.062 grad(E)=35.922 E(BOND)=3310.051 E(ANGL)=2630.131 | | E(DIHE)=1854.873 E(IMPR)=179.882 E(VDW )=716.040 E(ELEC)=-21653.754 | | E(HARM)=0.000 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=68.275 | | 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 1050 steps ----------------------- | E(kin)+E(total)=566.963 E(kin)=77.116 temperature=4.433 | | Etotal =534.094 grad(E)=0.574 E(BOND)=77.610 E(ANGL)=95.901 | | E(DIHE)=22.395 E(IMPR)=12.873 E(VDW )=292.069 E(ELEC)=690.050 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=10.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3711.337 E(kin)=8837.045 temperature=507.997 | | Etotal =-12548.382 grad(E)=35.746 E(BOND)=3275.475 E(ANGL)=2591.424 | | E(DIHE)=1831.710 E(IMPR)=196.715 E(VDW )=621.824 E(ELEC)=-21158.595 | | E(HARM)=0.000 E(CDIH)=16.579 E(NCS )=0.000 E(NOE )=76.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3871.163 E(kin)=8678.076 temperature=498.858 | | Etotal =-12549.240 grad(E)=36.001 E(BOND)=3279.685 E(ANGL)=2652.867 | | E(DIHE)=1848.721 E(IMPR)=195.336 E(VDW )=683.182 E(ELEC)=-21293.447 | | E(HARM)=0.000 E(CDIH)=22.775 E(NCS )=0.000 E(NOE )=61.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.451 E(kin)=65.338 temperature=3.756 | | Etotal =106.679 grad(E)=0.226 E(BOND)=56.491 E(ANGL)=64.668 | | E(DIHE)=7.268 E(IMPR)=8.679 E(VDW )=53.288 E(ELEC)=111.578 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=7.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4178.508 E(kin)=8680.789 temperature=499.014 | | Etotal =-12859.297 grad(E)=35.925 E(BOND)=3308.671 E(ANGL)=2631.165 | | E(DIHE)=1854.594 E(IMPR)=180.585 E(VDW )=714.546 E(ELEC)=-21637.376 | | E(HARM)=0.000 E(CDIH)=20.545 E(NCS )=0.000 E(NOE )=67.974 | | 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 1100 steps ----------------------- | E(kin)+E(total)=558.211 E(kin)=76.622 temperature=4.405 | | Etotal =526.673 grad(E)=0.563 E(BOND)=77.037 E(ANGL)=94.823 | | E(DIHE)=21.972 E(IMPR)=13.114 E(VDW )=285.662 E(ELEC)=678.767 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=10.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3911.471 E(kin)=8630.500 temperature=496.124 | | Etotal =-12541.971 grad(E)=35.970 E(BOND)=3300.325 E(ANGL)=2639.721 | | E(DIHE)=1855.625 E(IMPR)=188.111 E(VDW )=616.271 E(ELEC)=-21220.463 | | E(HARM)=0.000 E(CDIH)=22.898 E(NCS )=0.000 E(NOE )=55.541 | | 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)=-3845.023 E(kin)=8718.213 temperature=501.166 | | Etotal =-12563.236 grad(E)=35.961 E(BOND)=3265.224 E(ANGL)=2634.992 | | E(DIHE)=1852.006 E(IMPR)=190.728 E(VDW )=604.565 E(ELEC)=-21194.088 | | E(HARM)=0.000 E(CDIH)=21.003 E(NCS )=0.000 E(NOE )=62.333 | | 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)=52.699 E(kin)=55.241 temperature=3.176 | | Etotal =62.642 grad(E)=0.250 E(BOND)=59.157 E(ANGL)=57.149 | | E(DIHE)=11.475 E(IMPR)=5.463 E(VDW )=45.352 E(ELEC)=32.737 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=4.984 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-4164.009 E(kin)=8682.416 temperature=499.108 | | Etotal =-12846.425 grad(E)=35.927 E(BOND)=3306.782 E(ANGL)=2631.331 | | E(DIHE)=1854.481 E(IMPR)=181.026 E(VDW )=709.764 E(ELEC)=-21618.103 | | E(HARM)=0.000 E(CDIH)=20.564 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=550.271 E(kin)=76.201 temperature=4.380 | | Etotal =518.788 grad(E)=0.553 E(BOND)=76.859 E(ANGL)=93.505 | | E(DIHE)=21.628 E(IMPR)=13.041 E(VDW )=280.441 E(ELEC)=670.009 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=10.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4008.697 E(kin)=8665.743 temperature=498.149 | | Etotal =-12674.441 grad(E)=35.646 E(BOND)=3132.204 E(ANGL)=2733.005 | | E(DIHE)=1831.735 E(IMPR)=194.460 E(VDW )=639.697 E(ELEC)=-21304.312 | | E(HARM)=0.000 E(CDIH)=26.075 E(NCS )=0.000 E(NOE )=72.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3923.079 E(kin)=8709.714 temperature=500.677 | | Etotal =-12632.793 grad(E)=35.871 E(BOND)=3277.023 E(ANGL)=2641.736 | | E(DIHE)=1842.176 E(IMPR)=186.622 E(VDW )=642.823 E(ELEC)=-21313.629 | | E(HARM)=0.000 E(CDIH)=21.446 E(NCS )=0.000 E(NOE )=69.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.905 E(kin)=52.542 temperature=3.020 | | Etotal =79.191 grad(E)=0.201 E(BOND)=53.987 E(ANGL)=51.153 | | E(DIHE)=8.467 E(IMPR)=7.715 E(VDW )=14.302 E(ELEC)=52.555 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=7.130 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-4153.970 E(kin)=8683.553 temperature=499.173 | | Etotal =-12837.524 grad(E)=35.924 E(BOND)=3305.542 E(ANGL)=2631.765 | | E(DIHE)=1853.968 E(IMPR)=181.259 E(VDW )=706.975 E(ELEC)=-21605.416 | | E(HARM)=0.000 E(CDIH)=20.601 E(NCS )=0.000 E(NOE )=67.782 | | 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 1200 steps ----------------------- | E(kin)+E(total)=540.970 E(kin)=75.561 temperature=4.344 | | Etotal =509.912 grad(E)=0.543 E(BOND)=76.276 E(ANGL)=92.153 | | E(DIHE)=21.385 E(IMPR)=12.912 E(VDW )=274.878 E(ELEC)=658.805 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=10.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3876.268 E(kin)=8664.778 temperature=498.094 | | Etotal =-12541.046 grad(E)=36.089 E(BOND)=3169.280 E(ANGL)=2754.985 | | E(DIHE)=1822.713 E(IMPR)=187.486 E(VDW )=654.425 E(ELEC)=-21206.702 | | E(HARM)=0.000 E(CDIH)=17.846 E(NCS )=0.000 E(NOE )=58.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3891.467 E(kin)=8683.551 temperature=499.173 | | Etotal =-12575.018 grad(E)=35.909 E(BOND)=3272.527 E(ANGL)=2642.844 | | E(DIHE)=1838.203 E(IMPR)=186.666 E(VDW )=679.374 E(ELEC)=-21277.989 | | E(HARM)=0.000 E(CDIH)=19.837 E(NCS )=0.000 E(NOE )=63.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.034 E(kin)=47.246 temperature=2.716 | | Etotal =62.367 grad(E)=0.273 E(BOND)=53.524 E(ANGL)=54.409 | | E(DIHE)=9.714 E(IMPR)=6.137 E(VDW )=48.487 E(ELEC)=42.028 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=5.209 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-4143.470 E(kin)=8683.553 temperature=499.173 | | Etotal =-12827.023 grad(E)=35.924 E(BOND)=3304.222 E(ANGL)=2632.208 | | E(DIHE)=1853.338 E(IMPR)=181.475 E(VDW )=705.871 E(ELEC)=-21592.319 | | E(HARM)=0.000 E(CDIH)=20.571 E(NCS )=0.000 E(NOE )=67.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=532.644 E(kin)=74.635 temperature=4.290 | | Etotal =502.406 grad(E)=0.535 E(BOND)=75.774 E(ANGL)=90.971 | | E(DIHE)=21.268 E(IMPR)=12.754 E(VDW )=269.553 E(ELEC)=648.730 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=9.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3819.945 E(kin)=8674.447 temperature=498.650 | | Etotal =-12494.392 grad(E)=36.569 E(BOND)=3313.257 E(ANGL)=2682.791 | | E(DIHE)=1821.290 E(IMPR)=186.901 E(VDW )=641.674 E(ELEC)=-21216.700 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=62.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3793.025 E(kin)=8693.309 temperature=499.734 | | Etotal =-12486.334 grad(E)=36.004 E(BOND)=3288.193 E(ANGL)=2638.460 | | E(DIHE)=1844.597 E(IMPR)=198.647 E(VDW )=635.973 E(ELEC)=-21176.583 | | E(HARM)=0.000 E(CDIH)=20.278 E(NCS )=0.000 E(NOE )=64.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.658 E(kin)=53.772 temperature=3.091 | | Etotal =67.359 grad(E)=0.293 E(BOND)=41.936 E(ANGL)=51.778 | | E(DIHE)=12.242 E(IMPR)=11.890 E(VDW )=38.012 E(ELEC)=39.542 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-4129.992 E(kin)=8683.928 temperature=499.195 | | Etotal =-12813.920 grad(E)=35.927 E(BOND)=3303.605 E(ANGL)=2632.448 | | E(DIHE)=1853.002 E(IMPR)=182.136 E(VDW )=703.183 E(ELEC)=-21576.329 | | E(HARM)=0.000 E(CDIH)=20.559 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 1300 steps ----------------------- | E(kin)+E(total)=526.724 E(kin)=73.965 temperature=4.252 | | Etotal =497.162 grad(E)=0.528 E(BOND)=74.820 E(ANGL)=89.788 | | E(DIHE)=21.060 E(IMPR)=13.144 E(VDW )=264.765 E(ELEC)=641.183 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=9.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3917.824 E(kin)=8650.069 temperature=497.248 | | Etotal =-12567.893 grad(E)=36.129 E(BOND)=3237.464 E(ANGL)=2694.098 | | E(DIHE)=1817.955 E(IMPR)=176.437 E(VDW )=695.913 E(ELEC)=-21268.713 | | E(HARM)=0.000 E(CDIH)=19.919 E(NCS )=0.000 E(NOE )=59.034 | | 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)=-3902.280 E(kin)=8708.196 temperature=500.590 | | Etotal =-12610.476 grad(E)=35.832 E(BOND)=3264.536 E(ANGL)=2613.307 | | E(DIHE)=1825.514 E(IMPR)=187.715 E(VDW )=635.376 E(ELEC)=-21222.463 | | E(HARM)=0.000 E(CDIH)=21.504 E(NCS )=0.000 E(NOE )=64.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.687 E(kin)=46.634 temperature=2.681 | | Etotal =51.143 grad(E)=0.288 E(BOND)=42.972 E(ANGL)=46.605 | | E(DIHE)=8.253 E(IMPR)=7.375 E(VDW )=37.975 E(ELEC)=38.455 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=5.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4121.558 E(kin)=8684.827 temperature=499.247 | | Etotal =-12806.385 grad(E)=35.923 E(BOND)=3302.158 E(ANGL)=2631.740 | | E(DIHE)=1851.984 E(IMPR)=182.342 E(VDW )=700.671 E(ELEC)=-21563.223 | | E(HARM)=0.000 E(CDIH)=20.594 E(NCS )=0.000 E(NOE )=67.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=518.705 E(kin)=73.279 temperature=4.212 | | Etotal =489.478 grad(E)=0.522 E(BOND)=74.253 E(ANGL)=88.639 | | E(DIHE)=21.368 E(IMPR)=13.019 E(VDW )=260.233 E(ELEC)=632.780 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=9.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3751.975 E(kin)=8609.241 temperature=494.901 | | Etotal =-12361.216 grad(E)=36.611 E(BOND)=3318.529 E(ANGL)=2662.125 | | E(DIHE)=1834.252 E(IMPR)=190.022 E(VDW )=679.942 E(ELEC)=-21114.101 | | E(HARM)=0.000 E(CDIH)=11.454 E(NCS )=0.000 E(NOE )=56.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3828.926 E(kin)=8677.981 temperature=498.853 | | Etotal =-12506.907 grad(E)=35.915 E(BOND)=3281.361 E(ANGL)=2633.104 | | E(DIHE)=1830.952 E(IMPR)=185.288 E(VDW )=727.830 E(ELEC)=-21250.849 | | E(HARM)=0.000 E(CDIH)=19.105 E(NCS )=0.000 E(NOE )=66.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.185 E(kin)=58.233 temperature=3.348 | | Etotal =74.458 grad(E)=0.377 E(BOND)=54.345 E(ANGL)=39.837 | | E(DIHE)=7.193 E(IMPR)=6.661 E(VDW )=48.617 E(ELEC)=83.543 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=12.833 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-4111.107 E(kin)=8684.583 temperature=499.232 | | Etotal =-12795.689 grad(E)=35.923 E(BOND)=3301.415 E(ANGL)=2631.788 | | E(DIHE)=1851.232 E(IMPR)=182.448 E(VDW )=701.641 E(ELEC)=-21552.067 | | E(HARM)=0.000 E(CDIH)=20.541 E(NCS )=0.000 E(NOE )=67.311 | | 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 1400 steps ----------------------- | E(kin)+E(total)=512.329 E(kin)=72.806 temperature=4.185 | | Etotal =484.065 grad(E)=0.517 E(BOND)=73.736 E(ANGL)=87.367 | | E(DIHE)=21.386 E(IMPR)=12.857 E(VDW )=255.759 E(ELEC)=624.275 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=9.846 | | 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 767826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3771.194 E(kin)=8716.390 temperature=501.061 | | Etotal =-12487.584 grad(E)=36.098 E(BOND)=3216.441 E(ANGL)=2588.218 | | E(DIHE)=1820.716 E(IMPR)=187.183 E(VDW )=652.187 E(ELEC)=-21038.641 | | E(HARM)=0.000 E(CDIH)=24.468 E(NCS )=0.000 E(NOE )=61.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3758.623 E(kin)=8702.371 temperature=500.255 | | Etotal =-12460.993 grad(E)=35.992 E(BOND)=3267.477 E(ANGL)=2617.511 | | E(DIHE)=1827.360 E(IMPR)=185.625 E(VDW )=651.013 E(ELEC)=-21095.259 | | E(HARM)=0.000 E(CDIH)=19.111 E(NCS )=0.000 E(NOE )=66.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.130 E(kin)=60.804 temperature=3.495 | | Etotal =71.625 grad(E)=0.385 E(BOND)=42.473 E(ANGL)=68.411 | | E(DIHE)=8.863 E(IMPR)=8.433 E(VDW )=20.164 E(ELEC)=32.618 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=5.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4098.952 E(kin)=8685.196 temperature=499.268 | | Etotal =-12784.148 grad(E)=35.925 E(BOND)=3300.245 E(ANGL)=2631.296 | | E(DIHE)=1850.409 E(IMPR)=182.557 E(VDW )=699.896 E(ELEC)=-21536.315 | | E(HARM)=0.000 E(CDIH)=20.492 E(NCS )=0.000 E(NOE )=67.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=507.559 E(kin)=72.498 temperature=4.168 | | Etotal =479.735 grad(E)=0.513 E(BOND)=73.144 E(ANGL)=86.821 | | E(DIHE)=21.524 E(IMPR)=12.744 E(VDW )=251.508 E(ELEC)=619.084 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=9.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3784.341 E(kin)=8725.613 temperature=501.591 | | Etotal =-12509.954 grad(E)=35.893 E(BOND)=3257.378 E(ANGL)=2613.158 | | E(DIHE)=1845.518 E(IMPR)=205.070 E(VDW )=516.919 E(ELEC)=-21015.315 | | E(HARM)=0.000 E(CDIH)=15.633 E(NCS )=0.000 E(NOE )=51.685 | | 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)=-3771.498 E(kin)=8698.788 temperature=500.049 | | Etotal =-12470.286 grad(E)=35.991 E(BOND)=3270.411 E(ANGL)=2601.073 | | E(DIHE)=1829.185 E(IMPR)=189.108 E(VDW )=564.481 E(ELEC)=-21003.586 | | E(HARM)=0.000 E(CDIH)=17.543 E(NCS )=0.000 E(NOE )=61.500 | | 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)=25.795 E(kin)=56.524 temperature=3.249 | | Etotal =61.694 grad(E)=0.348 E(BOND)=52.648 E(ANGL)=38.211 | | E(DIHE)=7.773 E(IMPR)=6.310 E(VDW )=27.730 E(ELEC)=29.857 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=8.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4088.037 E(kin)=8685.649 temperature=499.294 | | Etotal =-12773.686 grad(E)=35.928 E(BOND)=3299.251 E(ANGL)=2630.288 | | E(DIHE)=1849.702 E(IMPR)=182.775 E(VDW )=695.382 E(ELEC)=-21518.557 | | E(HARM)=0.000 E(CDIH)=20.394 E(NCS )=0.000 E(NOE )=67.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=502.500 E(kin)=72.064 temperature=4.143 | | Etotal =475.158 grad(E)=0.509 E(BOND)=72.751 E(ANGL)=85.818 | | E(DIHE)=21.549 E(IMPR)=12.637 E(VDW )=248.524 E(ELEC)=616.169 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=9.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3599.094 E(kin)=8680.907 temperature=499.021 | | Etotal =-12280.001 grad(E)=36.045 E(BOND)=3297.334 E(ANGL)=2661.166 | | E(DIHE)=1823.379 E(IMPR)=176.256 E(VDW )=568.092 E(ELEC)=-20906.862 | | E(HARM)=0.000 E(CDIH)=19.008 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)=-3673.138 E(kin)=8674.437 temperature=498.649 | | Etotal =-12347.574 grad(E)=36.034 E(BOND)=3280.247 E(ANGL)=2644.776 | | E(DIHE)=1832.600 E(IMPR)=184.913 E(VDW )=617.551 E(ELEC)=-20991.967 | | E(HARM)=0.000 E(CDIH)=21.544 E(NCS )=0.000 E(NOE )=62.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.198 E(kin)=61.537 temperature=3.537 | | Etotal =97.571 grad(E)=0.236 E(BOND)=54.520 E(ANGL)=41.459 | | E(DIHE)=8.063 E(IMPR)=10.122 E(VDW )=59.845 E(ELEC)=88.562 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=8.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4074.653 E(kin)=8685.287 temperature=499.273 | | Etotal =-12759.941 grad(E)=35.931 E(BOND)=3298.637 E(ANGL)=2630.756 | | E(DIHE)=1849.150 E(IMPR)=182.844 E(VDW )=692.871 E(ELEC)=-21501.571 | | E(HARM)=0.000 E(CDIH)=20.431 E(NCS )=0.000 E(NOE )=66.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=499.975 E(kin)=71.776 temperature=4.126 | | Etotal =473.780 grad(E)=0.503 E(BOND)=72.313 E(ANGL)=84.789 | | E(DIHE)=21.462 E(IMPR)=12.570 E(VDW )=245.105 E(ELEC)=613.454 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=9.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3825.334 E(kin)=8748.229 temperature=502.891 | | Etotal =-12573.563 grad(E)=35.555 E(BOND)=3192.623 E(ANGL)=2632.450 | | E(DIHE)=1840.125 E(IMPR)=176.958 E(VDW )=712.368 E(ELEC)=-21234.694 | | E(HARM)=0.000 E(CDIH)=17.450 E(NCS )=0.000 E(NOE )=89.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3722.579 E(kin)=8726.756 temperature=501.657 | | Etotal =-12449.335 grad(E)=35.919 E(BOND)=3261.045 E(ANGL)=2645.292 | | E(DIHE)=1828.373 E(IMPR)=181.020 E(VDW )=624.662 E(ELEC)=-21088.302 | | E(HARM)=0.000 E(CDIH)=18.755 E(NCS )=0.000 E(NOE )=79.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.330 E(kin)=51.661 temperature=2.970 | | Etotal =71.652 grad(E)=0.190 E(BOND)=44.665 E(ANGL)=30.411 | | E(DIHE)=6.640 E(IMPR)=5.952 E(VDW )=53.855 E(ELEC)=105.531 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=8.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-4063.651 E(kin)=8686.583 temperature=499.347 | | Etotal =-12750.234 grad(E)=35.931 E(BOND)=3297.463 E(ANGL)=2631.210 | | E(DIHE)=1848.501 E(IMPR)=182.787 E(VDW )=690.740 E(ELEC)=-21488.656 | | E(HARM)=0.000 E(CDIH)=20.378 E(NCS )=0.000 E(NOE )=67.343 | | 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 1600 steps ----------------------- | E(kin)+E(total)=496.017 E(kin)=71.598 temperature=4.116 | | Etotal =469.610 grad(E)=0.496 E(BOND)=71.909 E(ANGL)=83.665 | | E(DIHE)=21.463 E(IMPR)=12.420 E(VDW )=241.724 E(ELEC)=608.346 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=9.949 | | 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 762099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3705.978 E(kin)=8670.862 temperature=498.444 | | Etotal =-12376.840 grad(E)=36.135 E(BOND)=3392.897 E(ANGL)=2612.752 | | E(DIHE)=1837.078 E(IMPR)=196.940 E(VDW )=587.183 E(ELEC)=-21102.484 | | E(HARM)=0.000 E(CDIH)=25.213 E(NCS )=0.000 E(NOE )=73.581 | | 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)=-3804.033 E(kin)=8683.000 temperature=499.141 | | Etotal =-12487.033 grad(E)=35.786 E(BOND)=3249.140 E(ANGL)=2636.401 | | E(DIHE)=1838.332 E(IMPR)=187.994 E(VDW )=651.267 E(ELEC)=-21140.151 | | E(HARM)=0.000 E(CDIH)=17.896 E(NCS )=0.000 E(NOE )=72.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.999 E(kin)=54.307 temperature=3.122 | | Etotal =86.361 grad(E)=0.195 E(BOND)=57.126 E(ANGL)=42.912 | | E(DIHE)=5.846 E(IMPR)=6.974 E(VDW )=37.265 E(ELEC)=69.792 | | E(HARM)=0.000 E(CDIH)=4.063 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 1650 steps ----------------------------- | E(kin)+E(total)=-4055.784 E(kin)=8686.475 temperature=499.341 | | Etotal =-12742.258 grad(E)=35.926 E(BOND)=3295.998 E(ANGL)=2631.367 | | E(DIHE)=1848.193 E(IMPR)=182.945 E(VDW )=689.543 E(ELEC)=-21478.095 | | E(HARM)=0.000 E(CDIH)=20.303 E(NCS )=0.000 E(NOE )=67.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=490.594 E(kin)=71.138 temperature=4.089 | | Etotal =464.879 grad(E)=0.490 E(BOND)=71.984 E(ANGL)=82.730 | | E(DIHE)=21.231 E(IMPR)=12.323 E(VDW )=238.218 E(ELEC)=602.151 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=9.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3810.854 E(kin)=8815.638 temperature=506.766 | | Etotal =-12626.492 grad(E)=34.924 E(BOND)=3138.937 E(ANGL)=2558.655 | | E(DIHE)=1813.674 E(IMPR)=184.578 E(VDW )=563.341 E(ELEC)=-20963.994 | | E(HARM)=0.000 E(CDIH)=16.092 E(NCS )=0.000 E(NOE )=62.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3798.117 E(kin)=8711.196 temperature=500.762 | | Etotal =-12509.313 grad(E)=35.725 E(BOND)=3232.653 E(ANGL)=2616.048 | | E(DIHE)=1832.202 E(IMPR)=181.469 E(VDW )=584.866 E(ELEC)=-21042.970 | | E(HARM)=0.000 E(CDIH)=18.796 E(NCS )=0.000 E(NOE )=67.623 | | 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)=29.064 E(kin)=59.066 temperature=3.395 | | Etotal =53.204 grad(E)=0.244 E(BOND)=48.888 E(ANGL)=39.798 | | E(DIHE)=7.259 E(IMPR)=6.633 E(VDW )=18.404 E(ELEC)=44.153 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=5.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4048.205 E(kin)=8687.202 temperature=499.383 | | Etotal =-12735.407 grad(E)=35.920 E(BOND)=3294.135 E(ANGL)=2630.917 | | E(DIHE)=1847.722 E(IMPR)=182.902 E(VDW )=686.465 E(ELEC)=-21465.297 | | E(HARM)=0.000 E(CDIH)=20.259 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 1700 steps ----------------------- | E(kin)+E(total)=485.308 E(kin)=70.936 temperature=4.078 | | Etotal =459.770 grad(E)=0.486 E(BOND)=72.209 E(ANGL)=81.831 | | E(DIHE)=21.127 E(IMPR)=12.196 E(VDW )=235.375 E(ELEC)=597.816 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=9.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3854.070 E(kin)=8646.591 temperature=497.049 | | Etotal =-12500.662 grad(E)=35.749 E(BOND)=3265.487 E(ANGL)=2598.758 | | E(DIHE)=1811.560 E(IMPR)=203.683 E(VDW )=573.206 E(ELEC)=-21030.231 | | E(HARM)=0.000 E(CDIH)=23.693 E(NCS )=0.000 E(NOE )=53.183 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3812.687 E(kin)=8702.374 temperature=500.255 | | Etotal =-12515.061 grad(E)=35.684 E(BOND)=3234.076 E(ANGL)=2629.233 | | E(DIHE)=1814.453 E(IMPR)=189.919 E(VDW )=549.901 E(ELEC)=-21020.576 | | E(HARM)=0.000 E(CDIH)=21.691 E(NCS )=0.000 E(NOE )=66.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.076 E(kin)=52.050 temperature=2.992 | | Etotal =55.645 grad(E)=0.221 E(BOND)=44.839 E(ANGL)=33.114 | | E(DIHE)=6.816 E(IMPR)=8.711 E(VDW )=24.999 E(ELEC)=53.221 | | E(HARM)=0.000 E(CDIH)=5.182 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4041.476 E(kin)=8687.635 temperature=499.408 | | Etotal =-12729.111 grad(E)=35.914 E(BOND)=3292.419 E(ANGL)=2630.869 | | E(DIHE)=1846.772 E(IMPR)=183.102 E(VDW )=682.563 E(ELEC)=-21452.591 | | E(HARM)=0.000 E(CDIH)=20.300 E(NCS )=0.000 E(NOE )=67.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=479.950 E(kin)=70.512 temperature=4.053 | | Etotal =454.736 grad(E)=0.482 E(BOND)=72.269 E(ANGL)=80.848 | | E(DIHE)=21.579 E(IMPR)=12.167 E(VDW )=233.140 E(ELEC)=593.922 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=9.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3821.787 E(kin)=8678.744 temperature=498.897 | | Etotal =-12500.531 grad(E)=35.590 E(BOND)=3231.038 E(ANGL)=2565.624 | | E(DIHE)=1841.290 E(IMPR)=193.023 E(VDW )=584.789 E(ELEC)=-21010.438 | | E(HARM)=0.000 E(CDIH)=27.046 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3786.690 E(kin)=8695.061 temperature=499.835 | | Etotal =-12481.750 grad(E)=35.649 E(BOND)=3213.531 E(ANGL)=2619.529 | | E(DIHE)=1828.427 E(IMPR)=184.690 E(VDW )=598.095 E(ELEC)=-21010.806 | | E(HARM)=0.000 E(CDIH)=20.590 E(NCS )=0.000 E(NOE )=64.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.654 E(kin)=51.239 temperature=2.945 | | Etotal =54.383 grad(E)=0.254 E(BOND)=38.796 E(ANGL)=33.767 | | E(DIHE)=8.787 E(IMPR)=6.864 E(VDW )=17.568 E(ELEC)=35.332 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=6.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4034.399 E(kin)=8687.842 temperature=499.420 | | Etotal =-12722.240 grad(E)=35.906 E(BOND)=3290.228 E(ANGL)=2630.554 | | E(DIHE)=1846.262 E(IMPR)=183.146 E(VDW )=680.216 E(ELEC)=-21440.319 | | E(HARM)=0.000 E(CDIH)=20.308 E(NCS )=0.000 E(NOE )=67.364 | | 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 1800 steps ----------------------- | E(kin)+E(total)=475.111 E(kin)=70.058 temperature=4.027 | | Etotal =450.306 grad(E)=0.479 E(BOND)=72.716 E(ANGL)=79.937 | | E(DIHE)=21.540 E(IMPR)=12.054 E(VDW )=230.316 E(ELEC)=590.128 | | E(HARM)=0.000 E(CDIH)=5.770 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 760097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3733.651 E(kin)=8703.322 temperature=500.310 | | Etotal =-12436.973 grad(E)=35.741 E(BOND)=3176.070 E(ANGL)=2615.028 | | E(DIHE)=1806.628 E(IMPR)=185.046 E(VDW )=602.217 E(ELEC)=-20908.402 | | E(HARM)=0.000 E(CDIH)=19.957 E(NCS )=0.000 E(NOE )=66.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3741.699 E(kin)=8687.688 temperature=499.411 | | Etotal =-12429.388 grad(E)=35.718 E(BOND)=3221.612 E(ANGL)=2615.255 | | E(DIHE)=1837.488 E(IMPR)=191.702 E(VDW )=558.666 E(ELEC)=-20938.380 | | E(HARM)=0.000 E(CDIH)=22.645 E(NCS )=0.000 E(NOE )=61.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.055 E(kin)=42.820 temperature=2.462 | | Etotal =44.421 grad(E)=0.132 E(BOND)=35.934 E(ANGL)=23.482 | | E(DIHE)=13.113 E(IMPR)=6.654 E(VDW )=25.964 E(ELEC)=34.764 | | E(HARM)=0.000 E(CDIH)=5.710 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 1850 steps ----------------------------- | E(kin)+E(total)=-4026.488 E(kin)=8687.837 temperature=499.420 | | Etotal =-12714.325 grad(E)=35.901 E(BOND)=3288.373 E(ANGL)=2630.140 | | E(DIHE)=1846.025 E(IMPR)=183.378 E(VDW )=676.931 E(ELEC)=-21426.753 | | E(HARM)=0.000 E(CDIH)=20.371 E(NCS )=0.000 E(NOE )=67.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=471.082 E(kin)=69.463 temperature=3.993 | | Etotal =446.770 grad(E)=0.474 E(BOND)=72.824 E(ANGL)=78.983 | | E(DIHE)=21.403 E(IMPR)=12.021 E(VDW )=228.076 E(ELEC)=587.789 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=9.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3728.392 E(kin)=8702.594 temperature=500.268 | | Etotal =-12430.986 grad(E)=35.614 E(BOND)=3208.707 E(ANGL)=2575.807 | | E(DIHE)=1859.269 E(IMPR)=183.851 E(VDW )=566.861 E(ELEC)=-20904.983 | | E(HARM)=0.000 E(CDIH)=15.646 E(NCS )=0.000 E(NOE )=63.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3709.304 E(kin)=8696.872 temperature=499.939 | | Etotal =-12406.176 grad(E)=35.810 E(BOND)=3234.564 E(ANGL)=2587.809 | | E(DIHE)=1829.842 E(IMPR)=183.260 E(VDW )=536.262 E(ELEC)=-20861.721 | | E(HARM)=0.000 E(CDIH)=20.895 E(NCS )=0.000 E(NOE )=62.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.416 E(kin)=38.578 temperature=2.218 | | Etotal =39.798 grad(E)=0.157 E(BOND)=40.919 E(ANGL)=28.537 | | E(DIHE)=15.826 E(IMPR)=9.387 E(VDW )=46.374 E(ELEC)=50.974 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=7.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4018.141 E(kin)=8688.075 temperature=499.433 | | Etotal =-12706.216 grad(E)=35.899 E(BOND)=3286.957 E(ANGL)=2629.026 | | E(DIHE)=1845.599 E(IMPR)=183.374 E(VDW )=673.230 E(ELEC)=-21411.884 | | E(HARM)=0.000 E(CDIH)=20.385 E(NCS )=0.000 E(NOE )=67.096 | | 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 1900 steps ----------------------- | E(kin)+E(total)=467.617 E(kin)=68.843 temperature=3.957 | | Etotal =443.650 grad(E)=0.469 E(BOND)=72.678 E(ANGL)=78.368 | | E(DIHE)=21.432 E(IMPR)=11.959 E(VDW )=226.304 E(ELEC)=587.072 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=9.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3845.934 E(kin)=8681.936 temperature=499.080 | | Etotal =-12527.870 grad(E)=35.654 E(BOND)=3223.579 E(ANGL)=2591.485 | | E(DIHE)=1820.493 E(IMPR)=199.559 E(VDW )=562.782 E(ELEC)=-21009.530 | | E(HARM)=0.000 E(CDIH)=24.774 E(NCS )=0.000 E(NOE )=58.989 | | 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)=-3784.675 E(kin)=8711.978 temperature=500.807 | | Etotal =-12496.653 grad(E)=35.716 E(BOND)=3229.445 E(ANGL)=2577.096 | | E(DIHE)=1840.788 E(IMPR)=186.849 E(VDW )=555.408 E(ELEC)=-20970.191 | | E(HARM)=0.000 E(CDIH)=19.467 E(NCS )=0.000 E(NOE )=64.485 | | 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)=52.365 E(kin)=38.112 temperature=2.191 | | Etotal =62.534 grad(E)=0.209 E(BOND)=36.120 E(ANGL)=32.579 | | E(DIHE)=10.242 E(IMPR)=5.475 E(VDW )=24.304 E(ELEC)=30.543 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=7.027 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-4012.155 E(kin)=8688.688 temperature=499.468 | | Etotal =-12700.843 grad(E)=35.894 E(BOND)=3285.483 E(ANGL)=2627.695 | | E(DIHE)=1845.476 E(IMPR)=183.464 E(VDW )=670.208 E(ELEC)=-21400.559 | | E(HARM)=0.000 E(CDIH)=20.361 E(NCS )=0.000 E(NOE )=67.029 | | 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 1950 steps ----------------------- | E(kin)+E(total)=463.132 E(kin)=68.333 temperature=3.928 | | Etotal =439.291 grad(E)=0.465 E(BOND)=72.544 E(ANGL)=77.965 | | E(DIHE)=21.233 E(IMPR)=11.850 E(VDW )=224.192 E(ELEC)=583.707 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=9.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3857.920 E(kin)=8709.366 temperature=500.657 | | Etotal =-12567.286 grad(E)=35.573 E(BOND)=3212.125 E(ANGL)=2621.439 | | E(DIHE)=1823.060 E(IMPR)=191.890 E(VDW )=618.534 E(ELEC)=-21132.584 | | E(HARM)=0.000 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=82.418 | | 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)=-3839.282 E(kin)=8699.687 temperature=500.101 | | Etotal =-12538.969 grad(E)=35.715 E(BOND)=3213.331 E(ANGL)=2597.592 | | E(DIHE)=1821.619 E(IMPR)=191.868 E(VDW )=620.941 E(ELEC)=-21071.436 | | E(HARM)=0.000 E(CDIH)=17.575 E(NCS )=0.000 E(NOE )=69.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.238 E(kin)=44.429 temperature=2.554 | | Etotal =46.278 grad(E)=0.232 E(BOND)=39.855 E(ANGL)=33.319 | | E(DIHE)=6.536 E(IMPR)=6.739 E(VDW )=48.445 E(ELEC)=67.811 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=7.151 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-4007.833 E(kin)=8688.963 temperature=499.484 | | Etotal =-12696.796 grad(E)=35.890 E(BOND)=3283.679 E(ANGL)=2626.942 | | E(DIHE)=1844.879 E(IMPR)=183.674 E(VDW )=668.977 E(ELEC)=-21392.331 | | E(HARM)=0.000 E(CDIH)=20.292 E(NCS )=0.000 E(NOE )=67.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=458.111 E(kin)=67.860 temperature=3.901 | | Etotal =434.562 grad(E)=0.461 E(BOND)=72.786 E(ANGL)=77.308 | | E(DIHE)=21.319 E(IMPR)=11.822 E(VDW )=221.638 E(ELEC)=578.750 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=9.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5836 SELRPN: 0 atoms have been selected out of 5836 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.05819 0.00131 -0.07013 ang. mom. [amu A/ps] : -98726.46061 186560.03837 119663.13046 kin. ener. [Kcal/mol] : 2.89621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/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 14924 exclusions, 5050 interactions(1-4) and 9874 GB exclusions NBONDS: found 761634 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)=-1019.874 E(kin)=8784.671 temperature=504.986 | | Etotal =-9804.545 grad(E)=45.335 E(BOND)=4619.816 E(ANGL)=2684.359 | | E(DIHE)=3038.433 E(IMPR)=268.646 E(VDW )=618.534 E(ELEC)=-21132.584 | | E(HARM)=0.000 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=82.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2548.165 E(kin)=8664.351 temperature=498.069 | | Etotal =-11212.516 grad(E)=39.299 E(BOND)=3347.512 E(ANGL)=2519.719 | | E(DIHE)=2888.603 E(IMPR)=231.539 E(VDW )=615.300 E(ELEC)=-20913.167 | | E(HARM)=0.000 E(CDIH)=30.392 E(NCS )=0.000 E(NOE )=67.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.310 E(kin)=8870.329 temperature=509.910 | | Etotal =-11115.638 grad(E)=39.826 E(BOND)=3374.889 E(ANGL)=2543.002 | | E(DIHE)=2938.996 E(IMPR)=235.009 E(VDW )=635.922 E(ELEC)=-20936.078 | | E(HARM)=0.000 E(CDIH)=19.244 E(NCS )=0.000 E(NOE )=73.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=358.674 E(kin)=276.450 temperature=15.892 | | Etotal =207.039 grad(E)=1.120 E(BOND)=162.470 E(ANGL)=77.698 | | E(DIHE)=40.665 E(IMPR)=15.578 E(VDW )=47.489 E(ELEC)=78.360 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=9.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2439.339 E(kin)=8761.325 temperature=503.644 | | Etotal =-11200.664 grad(E)=39.238 E(BOND)=3291.147 E(ANGL)=2528.278 | | E(DIHE)=2873.370 E(IMPR)=220.454 E(VDW )=518.753 E(ELEC)=-20748.014 | | E(HARM)=0.000 E(CDIH)=33.824 E(NCS )=0.000 E(NOE )=81.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2472.832 E(kin)=8687.252 temperature=499.386 | | Etotal =-11160.084 grad(E)=39.588 E(BOND)=3332.916 E(ANGL)=2514.751 | | E(DIHE)=2898.544 E(IMPR)=216.438 E(VDW )=608.405 E(ELEC)=-20826.477 | | E(HARM)=0.000 E(CDIH)=22.952 E(NCS )=0.000 E(NOE )=72.387 | | 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)=30.051 E(kin)=88.609 temperature=5.094 | | Etotal =87.673 grad(E)=0.381 E(BOND)=74.782 E(ANGL)=42.891 | | E(DIHE)=13.135 E(IMPR)=7.736 E(VDW )=38.232 E(ELEC)=57.911 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=6.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2359.071 E(kin)=8778.790 temperature=504.648 | | Etotal =-11137.861 grad(E)=39.707 E(BOND)=3353.903 E(ANGL)=2528.876 | | E(DIHE)=2918.770 E(IMPR)=225.724 E(VDW )=622.164 E(ELEC)=-20881.278 | | E(HARM)=0.000 E(CDIH)=21.098 E(NCS )=0.000 E(NOE )=72.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=278.777 E(kin)=224.760 temperature=12.920 | | Etotal =160.529 grad(E)=0.845 E(BOND)=128.198 E(ANGL)=64.326 | | E(DIHE)=36.362 E(IMPR)=15.410 E(VDW )=45.252 E(ELEC)=88.034 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=8.432 | | 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 760072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2335.071 E(kin)=8785.235 temperature=505.018 | | Etotal =-11120.307 grad(E)=39.109 E(BOND)=3291.540 E(ANGL)=2468.726 | | E(DIHE)=2911.664 E(IMPR)=217.319 E(VDW )=551.934 E(ELEC)=-20682.490 | | E(HARM)=0.000 E(CDIH)=41.645 E(NCS )=0.000 E(NOE )=79.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2394.519 E(kin)=8686.690 temperature=499.354 | | Etotal =-11081.208 grad(E)=39.505 E(BOND)=3309.189 E(ANGL)=2506.625 | | E(DIHE)=2908.095 E(IMPR)=219.875 E(VDW )=512.243 E(ELEC)=-20629.510 | | E(HARM)=0.000 E(CDIH)=22.282 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 50 steps ----------------------- | E(kin)+E(total)=34.696 E(kin)=73.780 temperature=4.241 | | Etotal =78.018 grad(E)=0.311 E(BOND)=70.247 E(ANGL)=58.153 | | E(DIHE)=15.467 E(IMPR)=6.607 E(VDW )=26.524 E(ELEC)=45.806 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=6.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2370.887 E(kin)=8748.090 temperature=502.883 | | Etotal =-11118.977 grad(E)=39.640 E(BOND)=3338.998 E(ANGL)=2521.459 | | E(DIHE)=2915.212 E(IMPR)=223.774 E(VDW )=585.524 E(ELEC)=-20797.355 | | E(HARM)=0.000 E(CDIH)=21.493 E(NCS )=0.000 E(NOE )=71.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.110 E(kin)=193.333 temperature=11.114 | | Etotal =141.145 grad(E)=0.719 E(BOND)=114.218 E(ANGL)=63.213 | | E(DIHE)=31.409 E(IMPR)=13.434 E(VDW )=65.458 E(ELEC)=141.252 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=8.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2426.752 E(kin)=8739.049 temperature=502.363 | | Etotal =-11165.801 grad(E)=39.340 E(BOND)=3336.890 E(ANGL)=2431.283 | | E(DIHE)=2916.659 E(IMPR)=209.723 E(VDW )=532.405 E(ELEC)=-20677.333 | | E(HARM)=0.000 E(CDIH)=15.379 E(NCS )=0.000 E(NOE )=69.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2349.665 E(kin)=8710.325 temperature=500.712 | | Etotal =-11059.991 grad(E)=39.480 E(BOND)=3312.180 E(ANGL)=2494.728 | | E(DIHE)=2913.580 E(IMPR)=209.332 E(VDW )=540.826 E(ELEC)=-20629.616 | | E(HARM)=0.000 E(CDIH)=26.567 E(NCS )=0.000 E(NOE )=72.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.610 E(kin)=66.104 temperature=3.800 | | Etotal =75.360 grad(E)=0.344 E(BOND)=54.019 E(ANGL)=45.394 | | E(DIHE)=11.315 E(IMPR)=4.732 E(VDW )=18.309 E(ELEC)=48.802 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2365.581 E(kin)=8738.649 temperature=502.340 | | Etotal =-11104.230 grad(E)=39.600 E(BOND)=3332.294 E(ANGL)=2514.776 | | E(DIHE)=2914.804 E(IMPR)=220.163 E(VDW )=574.349 E(ELEC)=-20755.420 | | E(HARM)=0.000 E(CDIH)=22.761 E(NCS )=0.000 E(NOE )=72.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.142 E(kin)=171.444 temperature=9.855 | | Etotal =130.436 grad(E)=0.650 E(BOND)=103.192 E(ANGL)=60.382 | | E(DIHE)=27.792 E(IMPR)=13.418 E(VDW )=60.596 E(ELEC)=144.344 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=7.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.00938 0.00896 -0.00169 ang. mom. [amu A/ps] :-113603.59272 8071.79206 -82828.74061 kin. ener. [Kcal/mol] : 0.05968 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2771.581 E(kin)=8319.997 temperature=478.274 | | Etotal =-11091.578 grad(E)=38.674 E(BOND)=3266.684 E(ANGL)=2491.823 | | E(DIHE)=2916.659 E(IMPR)=293.612 E(VDW )=532.405 E(ELEC)=-20677.333 | | E(HARM)=0.000 E(CDIH)=15.379 E(NCS )=0.000 E(NOE )=69.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3221.618 E(kin)=8276.430 temperature=475.770 | | Etotal =-11498.048 grad(E)=36.796 E(BOND)=2987.765 E(ANGL)=2293.366 | | E(DIHE)=2898.596 E(IMPR)=253.000 E(VDW )=560.852 E(ELEC)=-20595.964 | | E(HARM)=0.000 E(CDIH)=18.455 E(NCS )=0.000 E(NOE )=85.882 | | 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)=-3178.194 E(kin)=8313.797 temperature=477.918 | | Etotal =-11491.991 grad(E)=36.589 E(BOND)=2961.855 E(ANGL)=2306.953 | | E(DIHE)=2893.090 E(IMPR)=260.282 E(VDW )=532.535 E(ELEC)=-20538.668 | | E(HARM)=0.000 E(CDIH)=19.112 E(NCS )=0.000 E(NOE )=72.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.224 E(kin)=115.576 temperature=6.644 | | Etotal =74.447 grad(E)=0.559 E(BOND)=54.854 E(ANGL)=52.855 | | E(DIHE)=13.884 E(IMPR)=13.657 E(VDW )=15.851 E(ELEC)=51.230 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=6.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3337.570 E(kin)=8178.003 temperature=470.112 | | Etotal =-11515.573 grad(E)=36.684 E(BOND)=3014.541 E(ANGL)=2302.904 | | E(DIHE)=2874.735 E(IMPR)=253.348 E(VDW )=517.726 E(ELEC)=-20578.012 | | E(HARM)=0.000 E(CDIH)=13.405 E(NCS )=0.000 E(NOE )=85.779 | | 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)=-3296.453 E(kin)=8275.349 temperature=475.708 | | Etotal =-11571.802 grad(E)=36.471 E(BOND)=2958.520 E(ANGL)=2291.869 | | E(DIHE)=2907.851 E(IMPR)=240.771 E(VDW )=547.932 E(ELEC)=-20604.824 | | E(HARM)=0.000 E(CDIH)=17.200 E(NCS )=0.000 E(NOE )=68.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.114 E(kin)=50.236 temperature=2.888 | | Etotal =57.234 grad(E)=0.284 E(BOND)=42.865 E(ANGL)=45.732 | | E(DIHE)=12.629 E(IMPR)=6.841 E(VDW )=36.321 E(ELEC)=20.704 | | E(HARM)=0.000 E(CDIH)=5.151 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3237.323 E(kin)=8294.573 temperature=476.813 | | Etotal =-11531.896 grad(E)=36.530 E(BOND)=2960.188 E(ANGL)=2299.411 | | E(DIHE)=2900.470 E(IMPR)=250.527 E(VDW )=540.234 E(ELEC)=-20571.746 | | E(HARM)=0.000 E(CDIH)=18.156 E(NCS )=0.000 E(NOE )=70.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.479 E(kin)=91.161 temperature=5.240 | | Etotal =77.469 grad(E)=0.447 E(BOND)=49.254 E(ANGL)=49.994 | | E(DIHE)=15.185 E(IMPR)=14.554 E(VDW )=29.061 E(ELEC)=51.193 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=8.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3301.356 E(kin)=8385.962 temperature=482.066 | | Etotal =-11687.318 grad(E)=35.879 E(BOND)=2902.409 E(ANGL)=2246.020 | | E(DIHE)=2873.669 E(IMPR)=249.129 E(VDW )=578.732 E(ELEC)=-20631.859 | | E(HARM)=0.000 E(CDIH)=18.447 E(NCS )=0.000 E(NOE )=76.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3276.349 E(kin)=8262.227 temperature=474.953 | | Etotal =-11538.575 grad(E)=36.439 E(BOND)=2946.935 E(ANGL)=2300.365 | | E(DIHE)=2867.957 E(IMPR)=242.325 E(VDW )=509.074 E(ELEC)=-20505.172 | | E(HARM)=0.000 E(CDIH)=15.499 E(NCS )=0.000 E(NOE )=84.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.643 E(kin)=60.968 temperature=3.505 | | Etotal =63.784 grad(E)=0.402 E(BOND)=51.082 E(ANGL)=41.864 | | E(DIHE)=10.597 E(IMPR)=9.330 E(VDW )=20.427 E(ELEC)=41.807 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=9.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3250.332 E(kin)=8283.791 temperature=476.193 | | Etotal =-11534.123 grad(E)=36.500 E(BOND)=2955.770 E(ANGL)=2299.729 | | E(DIHE)=2889.633 E(IMPR)=247.793 E(VDW )=529.847 E(ELEC)=-20549.555 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=75.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=81.767 E(kin)=83.736 temperature=4.814 | | Etotal =73.260 grad(E)=0.435 E(BOND)=50.261 E(ANGL)=47.441 | | E(DIHE)=20.642 E(IMPR)=13.608 E(VDW )=30.296 E(ELEC)=57.573 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=11.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3241.926 E(kin)=8215.570 temperature=472.271 | | Etotal =-11457.495 grad(E)=36.168 E(BOND)=2988.442 E(ANGL)=2313.275 | | E(DIHE)=2901.064 E(IMPR)=239.047 E(VDW )=590.121 E(ELEC)=-20583.893 | | E(HARM)=0.000 E(CDIH)=18.286 E(NCS )=0.000 E(NOE )=76.163 | | 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)=-3283.385 E(kin)=8251.867 temperature=474.358 | | Etotal =-11535.252 grad(E)=36.344 E(BOND)=2934.942 E(ANGL)=2291.831 | | E(DIHE)=2887.092 E(IMPR)=249.598 E(VDW )=617.561 E(ELEC)=-20605.169 | | E(HARM)=0.000 E(CDIH)=18.027 E(NCS )=0.000 E(NOE )=70.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.648 E(kin)=48.928 temperature=2.813 | | Etotal =55.650 grad(E)=0.306 E(BOND)=41.241 E(ANGL)=42.869 | | E(DIHE)=16.180 E(IMPR)=9.131 E(VDW )=17.682 E(ELEC)=18.222 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=9.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3258.595 E(kin)=8275.810 temperature=475.734 | | Etotal =-11534.405 grad(E)=36.461 E(BOND)=2950.563 E(ANGL)=2297.754 | | E(DIHE)=2888.997 E(IMPR)=248.244 E(VDW )=551.775 E(ELEC)=-20563.458 | | E(HARM)=0.000 E(CDIH)=17.460 E(NCS )=0.000 E(NOE )=74.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=73.206 E(kin)=77.771 temperature=4.471 | | Etotal =69.280 grad(E)=0.412 E(BOND)=49.002 E(ANGL)=46.467 | | E(DIHE)=19.652 E(IMPR)=12.663 E(VDW )=47.001 E(ELEC)=56.115 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=10.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.02058 -0.05931 0.01219 ang. mom. [amu A/ps] :-279462.67063-276748.50218-162141.96948 kin. ener. [Kcal/mol] : 1.42617 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3538.873 E(kin)=7822.468 temperature=449.674 | | Etotal =-11361.342 grad(E)=35.649 E(BOND)=2928.430 E(ANGL)=2373.821 | | E(DIHE)=2901.064 E(IMPR)=334.666 E(VDW )=590.121 E(ELEC)=-20583.893 | | E(HARM)=0.000 E(CDIH)=18.286 E(NCS )=0.000 E(NOE )=76.163 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4081.248 E(kin)=7778.140 temperature=447.126 | | Etotal =-11859.388 grad(E)=34.325 E(BOND)=2750.094 E(ANGL)=2149.780 | | E(DIHE)=2877.670 E(IMPR)=266.412 E(VDW )=555.661 E(ELEC)=-20547.658 | | E(HARM)=0.000 E(CDIH)=10.014 E(NCS )=0.000 E(NOE )=78.640 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3915.122 E(kin)=7891.370 temperature=453.635 | | Etotal =-11806.492 grad(E)=34.362 E(BOND)=2698.926 E(ANGL)=2207.211 | | E(DIHE)=2892.163 E(IMPR)=291.421 E(VDW )=548.778 E(ELEC)=-20532.674 | | E(HARM)=0.000 E(CDIH)=17.957 E(NCS )=0.000 E(NOE )=69.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.591 E(kin)=83.525 temperature=4.801 | | Etotal =105.950 grad(E)=0.230 E(BOND)=47.864 E(ANGL)=43.107 | | E(DIHE)=10.128 E(IMPR)=12.582 E(VDW )=29.027 E(ELEC)=30.508 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=6.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4144.297 E(kin)=7891.048 temperature=453.616 | | Etotal =-12035.345 grad(E)=33.828 E(BOND)=2605.059 E(ANGL)=2161.322 | | E(DIHE)=2879.576 E(IMPR)=261.131 E(VDW )=538.161 E(ELEC)=-20580.127 | | E(HARM)=0.000 E(CDIH)=15.453 E(NCS )=0.000 E(NOE )=84.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4081.472 E(kin)=7837.858 temperature=450.559 | | Etotal =-11919.330 grad(E)=34.142 E(BOND)=2663.639 E(ANGL)=2177.609 | | E(DIHE)=2877.393 E(IMPR)=270.154 E(VDW )=511.784 E(ELEC)=-20512.072 | | E(HARM)=0.000 E(CDIH)=15.029 E(NCS )=0.000 E(NOE )=77.135 | | 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)=38.153 E(kin)=49.931 temperature=2.870 | | Etotal =63.002 grad(E)=0.147 E(BOND)=38.722 E(ANGL)=38.657 | | E(DIHE)=7.422 E(IMPR)=6.426 E(VDW )=38.130 E(ELEC)=49.291 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=8.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3998.297 E(kin)=7864.614 temperature=452.097 | | Etotal =-11862.911 grad(E)=34.252 E(BOND)=2681.282 E(ANGL)=2192.410 | | E(DIHE)=2884.778 E(IMPR)=280.787 E(VDW )=530.281 E(ELEC)=-20522.373 | | E(HARM)=0.000 E(CDIH)=16.493 E(NCS )=0.000 E(NOE )=73.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.928 E(kin)=73.828 temperature=4.244 | | Etotal =103.829 grad(E)=0.222 E(BOND)=46.973 E(ANGL)=43.535 | | E(DIHE)=11.549 E(IMPR)=14.590 E(VDW )=38.605 E(ELEC)=42.265 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=8.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4029.298 E(kin)=7739.583 temperature=444.909 | | Etotal =-11768.880 grad(E)=34.519 E(BOND)=2739.242 E(ANGL)=2202.348 | | E(DIHE)=2920.419 E(IMPR)=278.251 E(VDW )=558.954 E(ELEC)=-20549.003 | | E(HARM)=0.000 E(CDIH)=20.234 E(NCS )=0.000 E(NOE )=60.675 | | 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)=-4109.440 E(kin)=7812.005 temperature=449.072 | | Etotal =-11921.444 grad(E)=34.105 E(BOND)=2675.539 E(ANGL)=2172.740 | | E(DIHE)=2910.008 E(IMPR)=279.717 E(VDW )=597.478 E(ELEC)=-20639.216 | | E(HARM)=0.000 E(CDIH)=17.606 E(NCS )=0.000 E(NOE )=64.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.136 E(kin)=50.280 temperature=2.890 | | Etotal =66.473 grad(E)=0.239 E(BOND)=49.128 E(ANGL)=36.836 | | E(DIHE)=10.241 E(IMPR)=13.884 E(VDW )=40.333 E(ELEC)=46.528 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=8.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4035.345 E(kin)=7847.078 temperature=451.089 | | Etotal =-11882.422 grad(E)=34.203 E(BOND)=2679.368 E(ANGL)=2185.853 | | E(DIHE)=2893.188 E(IMPR)=280.431 E(VDW )=552.680 E(ELEC)=-20561.320 | | E(HARM)=0.000 E(CDIH)=16.864 E(NCS )=0.000 E(NOE )=70.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.514 E(kin)=71.355 temperature=4.102 | | Etotal =97.063 grad(E)=0.238 E(BOND)=47.779 E(ANGL)=42.448 | | E(DIHE)=16.289 E(IMPR)=14.368 E(VDW )=50.391 E(ELEC)=70.330 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=9.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4010.453 E(kin)=7763.453 temperature=446.281 | | Etotal =-11773.906 grad(E)=34.590 E(BOND)=2711.359 E(ANGL)=2258.179 | | E(DIHE)=2884.908 E(IMPR)=302.484 E(VDW )=447.181 E(ELEC)=-20474.588 | | E(HARM)=0.000 E(CDIH)=19.020 E(NCS )=0.000 E(NOE )=77.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4030.264 E(kin)=7827.434 temperature=449.959 | | Etotal =-11857.699 grad(E)=34.122 E(BOND)=2663.039 E(ANGL)=2192.393 | | E(DIHE)=2897.944 E(IMPR)=277.796 E(VDW )=478.463 E(ELEC)=-20456.587 | | E(HARM)=0.000 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=74.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.331 E(kin)=63.356 temperature=3.642 | | Etotal =66.410 grad(E)=0.330 E(BOND)=45.761 E(ANGL)=47.319 | | E(DIHE)=15.527 E(IMPR)=11.798 E(VDW )=50.045 E(ELEC)=58.141 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=6.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4034.075 E(kin)=7842.167 temperature=450.806 | | Etotal =-11876.241 grad(E)=34.183 E(BOND)=2675.286 E(ANGL)=2187.488 | | E(DIHE)=2894.377 E(IMPR)=279.772 E(VDW )=534.126 E(ELEC)=-20535.137 | | E(HARM)=0.000 E(CDIH)=16.394 E(NCS )=0.000 E(NOE )=71.453 | | 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 200 steps ----------------------- | E(kin)+E(total)=107.132 E(kin)=69.961 temperature=4.022 | | Etotal =91.011 grad(E)=0.266 E(BOND)=47.808 E(ANGL)=43.808 | | E(DIHE)=16.233 E(IMPR)=13.817 E(VDW )=59.694 E(ELEC)=81.311 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=8.902 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.02436 0.04749 -0.01542 ang. mom. [amu A/ps] :-160064.33234 -13621.36565-143450.23159 kin. ener. [Kcal/mol] : 1.07625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4112.355 E(kin)=7527.147 temperature=432.697 | | Etotal =-11639.502 grad(E)=34.226 E(BOND)=2660.925 E(ANGL)=2322.023 | | E(DIHE)=2884.908 E(IMPR)=423.477 E(VDW )=447.181 E(ELEC)=-20474.588 | | E(HARM)=0.000 E(CDIH)=19.020 E(NCS )=0.000 E(NOE )=77.552 | | 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 751669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4756.388 E(kin)=7411.610 temperature=426.056 | | Etotal =-12167.998 grad(E)=33.025 E(BOND)=2445.230 E(ANGL)=2101.034 | | E(DIHE)=2889.227 E(IMPR)=302.766 E(VDW )=430.353 E(ELEC)=-20426.310 | | E(HARM)=0.000 E(CDIH)=22.531 E(NCS )=0.000 E(NOE )=67.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4581.167 E(kin)=7468.798 temperature=429.343 | | Etotal =-12049.965 grad(E)=33.069 E(BOND)=2495.708 E(ANGL)=2138.929 | | E(DIHE)=2886.174 E(IMPR)=330.595 E(VDW )=457.002 E(ELEC)=-20446.048 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=72.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.016 E(kin)=77.607 temperature=4.461 | | Etotal =103.971 grad(E)=0.258 E(BOND)=45.006 E(ANGL)=51.084 | | E(DIHE)=10.802 E(IMPR)=30.043 E(VDW )=12.606 E(ELEC)=32.290 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=5.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4892.506 E(kin)=7379.116 temperature=424.188 | | Etotal =-12271.623 grad(E)=33.150 E(BOND)=2467.006 E(ANGL)=2061.059 | | E(DIHE)=2891.234 E(IMPR)=289.218 E(VDW )=398.876 E(ELEC)=-20468.692 | | E(HARM)=0.000 E(CDIH)=14.423 E(NCS )=0.000 E(NOE )=75.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4799.135 E(kin)=7411.117 temperature=426.027 | | Etotal =-12210.252 grad(E)=32.862 E(BOND)=2472.902 E(ANGL)=2043.172 | | E(DIHE)=2892.661 E(IMPR)=288.386 E(VDW )=515.253 E(ELEC)=-20504.886 | | E(HARM)=0.000 E(CDIH)=16.192 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 50 steps ----------------------- | E(kin)+E(total)=36.932 E(kin)=47.849 temperature=2.751 | | Etotal =69.628 grad(E)=0.349 E(BOND)=32.650 E(ANGL)=34.894 | | E(DIHE)=6.142 E(IMPR)=14.110 E(VDW )=61.175 E(ELEC)=46.654 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=4.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4690.151 E(kin)=7439.958 temperature=427.685 | | Etotal =-12130.109 grad(E)=32.965 E(BOND)=2484.305 E(ANGL)=2091.051 | | E(DIHE)=2889.418 E(IMPR)=309.490 E(VDW )=486.128 E(ELEC)=-20475.467 | | E(HARM)=0.000 E(CDIH)=15.634 E(NCS )=0.000 E(NOE )=69.333 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.786 E(kin)=70.626 temperature=4.060 | | Etotal =119.381 grad(E)=0.324 E(BOND)=40.937 E(ANGL)=64.853 | | E(DIHE)=9.366 E(IMPR)=31.563 E(VDW )=52.905 E(ELEC)=49.751 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=6.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4932.057 E(kin)=7402.190 temperature=425.514 | | Etotal =-12334.247 grad(E)=32.371 E(BOND)=2378.817 E(ANGL)=2096.336 | | E(DIHE)=2872.998 E(IMPR)=290.178 E(VDW )=503.221 E(ELEC)=-20565.276 | | E(HARM)=0.000 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=80.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4921.262 E(kin)=7395.750 temperature=425.144 | | Etotal =-12317.012 grad(E)=32.698 E(BOND)=2465.943 E(ANGL)=2059.546 | | E(DIHE)=2883.190 E(IMPR)=299.705 E(VDW )=456.502 E(ELEC)=-20570.958 | | E(HARM)=0.000 E(CDIH)=13.952 E(NCS )=0.000 E(NOE )=75.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.234 E(kin)=48.984 temperature=2.816 | | Etotal =51.448 grad(E)=0.381 E(BOND)=42.480 E(ANGL)=45.517 | | E(DIHE)=7.999 E(IMPR)=8.334 E(VDW )=26.344 E(ELEC)=36.129 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=7.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4767.188 E(kin)=7425.222 temperature=426.838 | | Etotal =-12192.410 grad(E)=32.876 E(BOND)=2478.184 E(ANGL)=2080.549 | | E(DIHE)=2887.342 E(IMPR)=306.229 E(VDW )=476.252 E(ELEC)=-20507.297 | | E(HARM)=0.000 E(CDIH)=15.074 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 150 steps ----------------------- | E(kin)+E(total)=171.374 E(kin)=67.524 temperature=3.882 | | Etotal =134.709 grad(E)=0.367 E(BOND)=42.352 E(ANGL)=60.952 | | E(DIHE)=9.404 E(IMPR)=26.619 E(VDW )=47.878 E(ELEC)=64.121 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=7.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4923.704 E(kin)=7396.892 temperature=425.210 | | Etotal =-12320.596 grad(E)=32.476 E(BOND)=2464.312 E(ANGL)=2062.771 | | E(DIHE)=2882.208 E(IMPR)=312.274 E(VDW )=528.244 E(ELEC)=-20667.235 | | E(HARM)=0.000 E(CDIH)=20.135 E(NCS )=0.000 E(NOE )=76.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4881.274 E(kin)=7392.530 temperature=424.959 | | Etotal =-12273.805 grad(E)=32.724 E(BOND)=2466.263 E(ANGL)=2082.851 | | E(DIHE)=2871.900 E(IMPR)=299.305 E(VDW )=557.477 E(ELEC)=-20638.187 | | E(HARM)=0.000 E(CDIH)=17.925 E(NCS )=0.000 E(NOE )=68.660 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.292 E(kin)=45.337 temperature=2.606 | | Etotal =50.791 grad(E)=0.277 E(BOND)=30.146 E(ANGL)=40.679 | | E(DIHE)=7.017 E(IMPR)=12.930 E(VDW )=35.871 E(ELEC)=58.871 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=7.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4795.709 E(kin)=7417.049 temperature=426.368 | | Etotal =-12212.758 grad(E)=32.838 E(BOND)=2475.204 E(ANGL)=2081.125 | | E(DIHE)=2883.481 E(IMPR)=304.498 E(VDW )=496.559 E(ELEC)=-20540.020 | | E(HARM)=0.000 E(CDIH)=15.787 E(NCS )=0.000 E(NOE )=70.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.014 E(kin)=64.295 temperature=3.696 | | Etotal =124.487 grad(E)=0.352 E(BOND)=39.989 E(ANGL)=56.578 | | E(DIHE)=11.106 E(IMPR)=24.129 E(VDW )=57.253 E(ELEC)=84.630 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=7.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.01853 -0.01034 -0.01906 ang. mom. [amu A/ps] :-105045.87049 486330.63277 67916.39592 kin. ener. [Kcal/mol] : 0.28375 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5238.748 E(kin)=6943.991 temperature=399.175 | | Etotal =-12182.739 grad(E)=32.227 E(BOND)=2419.554 E(ANGL)=2120.476 | | E(DIHE)=2882.208 E(IMPR)=437.184 E(VDW )=528.244 E(ELEC)=-20667.235 | | E(HARM)=0.000 E(CDIH)=20.135 E(NCS )=0.000 E(NOE )=76.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5733.066 E(kin)=6965.720 temperature=400.424 | | Etotal =-12698.786 grad(E)=31.765 E(BOND)=2373.028 E(ANGL)=2002.183 | | E(DIHE)=2874.136 E(IMPR)=338.059 E(VDW )=515.325 E(ELEC)=-20872.062 | | E(HARM)=0.000 E(CDIH)=9.869 E(NCS )=0.000 E(NOE )=60.675 | | 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)=-5548.640 E(kin)=7019.851 temperature=403.535 | | Etotal =-12568.491 grad(E)=31.786 E(BOND)=2400.163 E(ANGL)=1980.037 | | E(DIHE)=2873.477 E(IMPR)=353.285 E(VDW )=489.469 E(ELEC)=-20746.445 | | E(HARM)=0.000 E(CDIH)=14.375 E(NCS )=0.000 E(NOE )=67.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.290 E(kin)=52.031 temperature=2.991 | | Etotal =130.718 grad(E)=0.202 E(BOND)=42.592 E(ANGL)=43.737 | | E(DIHE)=6.817 E(IMPR)=22.653 E(VDW )=29.744 E(ELEC)=56.451 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=5.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5722.288 E(kin)=7018.308 temperature=403.447 | | Etotal =-12740.596 grad(E)=31.496 E(BOND)=2352.804 E(ANGL)=1889.523 | | E(DIHE)=2878.544 E(IMPR)=313.949 E(VDW )=538.938 E(ELEC)=-20797.217 | | E(HARM)=0.000 E(CDIH)=10.802 E(NCS )=0.000 E(NOE )=72.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5761.733 E(kin)=6957.646 temperature=399.960 | | Etotal =-12719.378 grad(E)=31.537 E(BOND)=2376.053 E(ANGL)=1945.754 | | E(DIHE)=2872.654 E(IMPR)=321.283 E(VDW )=549.536 E(ELEC)=-20871.028 | | E(HARM)=0.000 E(CDIH)=13.356 E(NCS )=0.000 E(NOE )=73.014 | | 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)=23.757 E(kin)=44.473 temperature=2.557 | | Etotal =47.236 grad(E)=0.189 E(BOND)=34.162 E(ANGL)=33.976 | | E(DIHE)=13.621 E(IMPR)=15.826 E(VDW )=17.856 E(ELEC)=38.335 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=8.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5655.186 E(kin)=6988.748 temperature=401.748 | | Etotal =-12643.935 grad(E)=31.662 E(BOND)=2388.108 E(ANGL)=1962.895 | | E(DIHE)=2873.065 E(IMPR)=337.284 E(VDW )=519.502 E(ELEC)=-20808.736 | | E(HARM)=0.000 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=70.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.418 E(kin)=57.532 temperature=3.307 | | Etotal =123.899 grad(E)=0.232 E(BOND)=40.446 E(ANGL)=42.749 | | E(DIHE)=10.779 E(IMPR)=25.256 E(VDW )=38.779 E(ELEC)=78.793 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=7.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5770.219 E(kin)=6992.920 temperature=401.987 | | Etotal =-12763.139 grad(E)=31.359 E(BOND)=2308.817 E(ANGL)=1921.570 | | E(DIHE)=2894.942 E(IMPR)=320.054 E(VDW )=555.230 E(ELEC)=-20847.436 | | E(HARM)=0.000 E(CDIH)=15.771 E(NCS )=0.000 E(NOE )=67.913 | | 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)=-5763.269 E(kin)=6963.798 temperature=400.313 | | Etotal =-12727.067 grad(E)=31.549 E(BOND)=2367.040 E(ANGL)=1915.080 | | E(DIHE)=2877.075 E(IMPR)=313.108 E(VDW )=581.257 E(ELEC)=-20857.796 | | E(HARM)=0.000 E(CDIH)=12.206 E(NCS )=0.000 E(NOE )=64.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.418 E(kin)=48.933 temperature=2.813 | | Etotal =52.515 grad(E)=0.249 E(BOND)=44.984 E(ANGL)=41.856 | | E(DIHE)=10.152 E(IMPR)=6.222 E(VDW )=23.290 E(ELEC)=33.823 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=5.553 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5691.214 E(kin)=6980.431 temperature=401.269 | | Etotal =-12671.646 grad(E)=31.624 E(BOND)=2381.085 E(ANGL)=1946.957 | | E(DIHE)=2874.402 E(IMPR)=329.225 E(VDW )=540.087 E(ELEC)=-20825.089 | | E(HARM)=0.000 E(CDIH)=13.312 E(NCS )=0.000 E(NOE )=68.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.293 E(kin)=56.063 temperature=3.223 | | Etotal =112.645 grad(E)=0.244 E(BOND)=43.171 E(ANGL)=48.066 | | E(DIHE)=10.742 E(IMPR)=23.833 E(VDW )=45.064 E(ELEC)=71.099 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=7.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5882.992 E(kin)=6995.717 temperature=402.148 | | Etotal =-12878.709 grad(E)=31.115 E(BOND)=2262.786 E(ANGL)=1960.402 | | E(DIHE)=2893.816 E(IMPR)=294.311 E(VDW )=575.927 E(ELEC)=-20943.473 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=67.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5798.534 E(kin)=6972.423 temperature=400.809 | | Etotal =-12770.957 grad(E)=31.450 E(BOND)=2355.140 E(ANGL)=1936.848 | | E(DIHE)=2887.329 E(IMPR)=314.720 E(VDW )=539.438 E(ELEC)=-20895.231 | | E(HARM)=0.000 E(CDIH)=14.925 E(NCS )=0.000 E(NOE )=75.874 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.700 E(kin)=33.059 temperature=1.900 | | Etotal =55.271 grad(E)=0.241 E(BOND)=40.157 E(ANGL)=32.871 | | E(DIHE)=5.640 E(IMPR)=8.204 E(VDW )=15.267 E(ELEC)=46.002 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=6.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5718.044 E(kin)=6978.429 temperature=401.154 | | Etotal =-12696.473 grad(E)=31.580 E(BOND)=2374.599 E(ANGL)=1944.430 | | E(DIHE)=2877.634 E(IMPR)=325.599 E(VDW )=539.925 E(ELEC)=-20842.625 | | E(HARM)=0.000 E(CDIH)=13.715 E(NCS )=0.000 E(NOE )=70.250 | | 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)=127.966 E(kin)=51.406 temperature=2.955 | | Etotal =110.135 grad(E)=0.254 E(BOND)=43.900 E(ANGL)=44.967 | | E(DIHE)=11.217 E(IMPR)=21.961 E(VDW )=39.767 E(ELEC)=72.407 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=7.711 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.02781 0.04933 0.01358 ang. mom. [amu A/ps] : 82515.28162-137879.66715 -56269.76984 kin. ener. [Kcal/mol] : 1.18254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6234.231 E(kin)=6513.345 temperature=374.419 | | Etotal =-12747.575 grad(E)=30.924 E(BOND)=2221.768 E(ANGL)=2014.828 | | E(DIHE)=2893.816 E(IMPR)=412.036 E(VDW )=575.927 E(ELEC)=-20943.473 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=67.517 | | 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 754808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6671.939 E(kin)=6542.249 temperature=376.081 | | Etotal =-13214.188 grad(E)=30.297 E(BOND)=2192.742 E(ANGL)=1865.604 | | E(DIHE)=2874.274 E(IMPR)=322.353 E(VDW )=604.883 E(ELEC)=-21149.939 | | E(HARM)=0.000 E(CDIH)=17.536 E(NCS )=0.000 E(NOE )=58.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6497.388 E(kin)=6577.351 temperature=378.098 | | Etotal =-13074.739 grad(E)=30.555 E(BOND)=2272.188 E(ANGL)=1848.284 | | E(DIHE)=2896.284 E(IMPR)=329.342 E(VDW )=581.643 E(ELEC)=-21088.926 | | E(HARM)=0.000 E(CDIH)=13.526 E(NCS )=0.000 E(NOE )=72.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.091 E(kin)=36.920 temperature=2.122 | | Etotal =120.792 grad(E)=0.182 E(BOND)=40.855 E(ANGL)=40.700 | | E(DIHE)=13.006 E(IMPR)=21.887 E(VDW )=27.250 E(ELEC)=53.515 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=9.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6817.947 E(kin)=6471.783 temperature=372.030 | | Etotal =-13289.730 grad(E)=30.314 E(BOND)=2224.539 E(ANGL)=1836.935 | | E(DIHE)=2873.458 E(IMPR)=343.769 E(VDW )=673.474 E(ELEC)=-21334.522 | | E(HARM)=0.000 E(CDIH)=14.550 E(NCS )=0.000 E(NOE )=78.066 | | 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)=-6768.292 E(kin)=6540.121 temperature=375.958 | | Etotal =-13308.413 grad(E)=30.264 E(BOND)=2243.127 E(ANGL)=1817.754 | | E(DIHE)=2873.208 E(IMPR)=327.220 E(VDW )=678.748 E(ELEC)=-21329.965 | | E(HARM)=0.000 E(CDIH)=13.179 E(NCS )=0.000 E(NOE )=68.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.185 E(kin)=32.178 temperature=1.850 | | Etotal =37.082 grad(E)=0.151 E(BOND)=30.484 E(ANGL)=25.833 | | E(DIHE)=6.293 E(IMPR)=12.539 E(VDW )=24.143 E(ELEC)=59.370 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=4.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6632.840 E(kin)=6558.736 temperature=377.028 | | Etotal =-13191.576 grad(E)=30.410 E(BOND)=2257.658 E(ANGL)=1833.019 | | E(DIHE)=2884.746 E(IMPR)=328.281 E(VDW )=630.196 E(ELEC)=-21209.446 | | E(HARM)=0.000 E(CDIH)=13.352 E(NCS )=0.000 E(NOE )=70.618 | | 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)=169.670 E(kin)=39.317 temperature=2.260 | | Etotal =147.084 grad(E)=0.222 E(BOND)=38.863 E(ANGL)=37.349 | | E(DIHE)=15.411 E(IMPR)=17.868 E(VDW )=54.955 E(ELEC)=133.114 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=8.155 | | 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 755970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6876.091 E(kin)=6359.326 temperature=365.565 | | Etotal =-13235.417 grad(E)=30.795 E(BOND)=2271.622 E(ANGL)=1881.053 | | E(DIHE)=2884.285 E(IMPR)=302.701 E(VDW )=707.772 E(ELEC)=-21374.575 | | E(HARM)=0.000 E(CDIH)=14.255 E(NCS )=0.000 E(NOE )=77.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6810.831 E(kin)=6529.129 temperature=375.326 | | Etotal =-13339.960 grad(E)=30.222 E(BOND)=2234.383 E(ANGL)=1796.925 | | E(DIHE)=2871.422 E(IMPR)=309.485 E(VDW )=674.794 E(ELEC)=-21308.423 | | E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=71.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.187 E(kin)=53.666 temperature=3.085 | | Etotal =77.584 grad(E)=0.271 E(BOND)=37.928 E(ANGL)=38.318 | | E(DIHE)=6.500 E(IMPR)=14.321 E(VDW )=28.907 E(ELEC)=56.054 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6692.170 E(kin)=6548.867 temperature=376.461 | | Etotal =-13241.037 grad(E)=30.347 E(BOND)=2249.899 E(ANGL)=1820.988 | | E(DIHE)=2880.305 E(IMPR)=322.015 E(VDW )=645.062 E(ELEC)=-21242.438 | | E(HARM)=0.000 E(CDIH)=12.373 E(NCS )=0.000 E(NOE )=70.759 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.411 E(kin)=46.748 temperature=2.687 | | Etotal =146.020 grad(E)=0.255 E(BOND)=40.085 E(ANGL)=41.338 | | E(DIHE)=14.556 E(IMPR)=18.966 E(VDW )=52.287 E(ELEC)=122.626 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=7.028 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6874.217 E(kin)=6515.684 temperature=374.553 | | Etotal =-13389.901 grad(E)=30.385 E(BOND)=2216.874 E(ANGL)=1865.085 | | E(DIHE)=2859.551 E(IMPR)=298.966 E(VDW )=630.500 E(ELEC)=-21351.367 | | E(HARM)=0.000 E(CDIH)=10.757 E(NCS )=0.000 E(NOE )=79.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6847.225 E(kin)=6527.009 temperature=375.205 | | Etotal =-13374.234 grad(E)=30.178 E(BOND)=2246.104 E(ANGL)=1829.046 | | E(DIHE)=2870.181 E(IMPR)=309.913 E(VDW )=728.440 E(ELEC)=-21443.875 | | E(HARM)=0.000 E(CDIH)=14.016 E(NCS )=0.000 E(NOE )=71.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.058 E(kin)=41.208 temperature=2.369 | | Etotal =43.871 grad(E)=0.325 E(BOND)=41.155 E(ANGL)=34.862 | | E(DIHE)=7.488 E(IMPR)=9.681 E(VDW )=37.353 E(ELEC)=39.985 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6730.934 E(kin)=6543.403 temperature=376.147 | | Etotal =-13274.337 grad(E)=30.305 E(BOND)=2248.951 E(ANGL)=1823.002 | | E(DIHE)=2877.774 E(IMPR)=318.990 E(VDW )=665.906 E(ELEC)=-21292.797 | | E(HARM)=0.000 E(CDIH)=12.784 E(NCS )=0.000 E(NOE )=71.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.300 E(kin)=46.402 temperature=2.667 | | Etotal =140.709 grad(E)=0.284 E(BOND)=40.388 E(ANGL)=39.971 | | E(DIHE)=13.861 E(IMPR)=17.907 E(VDW )=60.850 E(ELEC)=138.873 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=6.414 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.01843 0.02560 0.01102 ang. mom. [amu A/ps] : 12542.61423 251934.36823 35931.44845 kin. ener. [Kcal/mol] : 0.38935 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7225.770 E(kin)=6029.742 temperature=346.619 | | Etotal =-13255.512 grad(E)=30.275 E(BOND)=2179.224 E(ANGL)=1917.537 | | E(DIHE)=2859.551 E(IMPR)=418.552 E(VDW )=630.500 E(ELEC)=-21351.367 | | E(HARM)=0.000 E(CDIH)=10.757 E(NCS )=0.000 E(NOE )=79.732 | | 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 759833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7726.927 E(kin)=6123.047 temperature=351.983 | | Etotal =-13849.975 grad(E)=29.228 E(BOND)=2132.513 E(ANGL)=1676.200 | | E(DIHE)=2869.632 E(IMPR)=308.520 E(VDW )=738.217 E(ELEC)=-21659.716 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=75.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7511.530 E(kin)=6152.222 temperature=353.660 | | Etotal =-13663.752 grad(E)=29.366 E(BOND)=2162.857 E(ANGL)=1724.556 | | E(DIHE)=2871.842 E(IMPR)=323.134 E(VDW )=654.711 E(ELEC)=-21482.461 | | E(HARM)=0.000 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=69.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.476 E(kin)=45.835 temperature=2.635 | | Etotal =148.294 grad(E)=0.426 E(BOND)=46.950 E(ANGL)=53.039 | | E(DIHE)=12.637 E(IMPR)=25.008 E(VDW )=36.924 E(ELEC)=91.600 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=5.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7838.838 E(kin)=6104.785 temperature=350.933 | | Etotal =-13943.623 grad(E)=28.877 E(BOND)=2114.531 E(ANGL)=1702.822 | | E(DIHE)=2863.275 E(IMPR)=314.316 E(VDW )=747.328 E(ELEC)=-21769.352 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=74.772 | | 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)=-7826.488 E(kin)=6100.422 temperature=350.682 | | Etotal =-13926.909 grad(E)=29.023 E(BOND)=2119.071 E(ANGL)=1656.864 | | E(DIHE)=2854.791 E(IMPR)=309.772 E(VDW )=755.860 E(ELEC)=-21708.548 | | E(HARM)=0.000 E(CDIH)=10.773 E(NCS )=0.000 E(NOE )=74.507 | | 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)=40.734 E(kin)=43.098 temperature=2.478 | | Etotal =49.755 grad(E)=0.279 E(BOND)=41.247 E(ANGL)=30.779 | | E(DIHE)=9.625 E(IMPR)=12.669 E(VDW )=34.168 E(ELEC)=52.891 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=5.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7669.009 E(kin)=6126.322 temperature=352.171 | | Etotal =-13795.331 grad(E)=29.195 E(BOND)=2140.964 E(ANGL)=1690.710 | | E(DIHE)=2863.317 E(IMPR)=316.453 E(VDW )=705.286 E(ELEC)=-21595.504 | | E(HARM)=0.000 E(CDIH)=11.399 E(NCS )=0.000 E(NOE )=72.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.606 E(kin)=51.478 temperature=2.959 | | Etotal =171.890 grad(E)=0.399 E(BOND)=49.317 E(ANGL)=55.007 | | E(DIHE)=14.102 E(IMPR)=20.919 E(VDW )=61.832 E(ELEC)=135.546 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=5.904 | | 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 762911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7992.512 E(kin)=6055.554 temperature=348.103 | | Etotal =-14048.067 grad(E)=28.737 E(BOND)=2095.422 E(ANGL)=1666.998 | | E(DIHE)=2869.261 E(IMPR)=317.556 E(VDW )=771.269 E(ELEC)=-21840.711 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=61.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7942.602 E(kin)=6106.953 temperature=351.058 | | Etotal =-14049.555 grad(E)=28.875 E(BOND)=2110.476 E(ANGL)=1669.309 | | E(DIHE)=2864.059 E(IMPR)=317.068 E(VDW )=788.930 E(ELEC)=-21877.085 | | E(HARM)=0.000 E(CDIH)=12.706 E(NCS )=0.000 E(NOE )=64.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.247 E(kin)=41.399 temperature=2.380 | | Etotal =49.284 grad(E)=0.225 E(BOND)=44.983 E(ANGL)=33.467 | | E(DIHE)=6.860 E(IMPR)=15.209 E(VDW )=24.849 E(ELEC)=50.554 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=4.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7760.206 E(kin)=6119.866 temperature=351.800 | | Etotal =-13880.072 grad(E)=29.088 E(BOND)=2130.801 E(ANGL)=1683.577 | | E(DIHE)=2863.564 E(IMPR)=316.658 E(VDW )=733.167 E(ELEC)=-21689.364 | | E(HARM)=0.000 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=69.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.385 E(kin)=49.207 temperature=2.829 | | Etotal =186.733 grad(E)=0.382 E(BOND)=50.025 E(ANGL)=49.923 | | E(DIHE)=12.181 E(IMPR)=19.207 E(VDW )=65.646 E(ELEC)=175.271 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=6.298 | | 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 764882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7976.254 E(kin)=6139.299 temperature=352.917 | | Etotal =-14115.553 grad(E)=28.389 E(BOND)=2081.600 E(ANGL)=1595.568 | | E(DIHE)=2865.678 E(IMPR)=319.084 E(VDW )=705.171 E(ELEC)=-21759.336 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=69.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7974.789 E(kin)=6087.518 temperature=349.940 | | Etotal =-14062.307 grad(E)=28.834 E(BOND)=2101.946 E(ANGL)=1656.900 | | E(DIHE)=2884.953 E(IMPR)=307.875 E(VDW )=747.331 E(ELEC)=-21837.365 | | E(HARM)=0.000 E(CDIH)=9.965 E(NCS )=0.000 E(NOE )=66.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.710 E(kin)=37.032 temperature=2.129 | | Etotal =38.325 grad(E)=0.321 E(BOND)=50.573 E(ANGL)=31.410 | | E(DIHE)=11.656 E(IMPR)=7.302 E(VDW )=29.735 E(ELEC)=52.548 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=3.705 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7813.852 E(kin)=6111.779 temperature=351.335 | | Etotal =-13925.631 grad(E)=29.024 E(BOND)=2123.587 E(ANGL)=1676.907 | | E(DIHE)=2868.911 E(IMPR)=314.462 E(VDW )=736.708 E(ELEC)=-21726.365 | | E(HARM)=0.000 E(CDIH)=11.367 E(NCS )=0.000 E(NOE )=68.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.472 E(kin)=48.529 temperature=2.790 | | Etotal =180.959 grad(E)=0.384 E(BOND)=51.695 E(ANGL)=47.427 | | E(DIHE)=15.200 E(IMPR)=17.449 E(VDW )=59.082 E(ELEC)=166.845 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=5.968 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00282 0.01416 0.00390 ang. mom. [amu A/ps] : -32310.21817 -50847.85068-149926.92436 kin. ener. [Kcal/mol] : 0.07800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8379.181 E(kin)=5594.474 temperature=321.598 | | Etotal =-13973.655 grad(E)=28.431 E(BOND)=2048.933 E(ANGL)=1642.499 | | E(DIHE)=2865.678 E(IMPR)=446.718 E(VDW )=705.171 E(ELEC)=-21759.336 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=69.160 | | 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 766107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8804.465 E(kin)=5713.060 temperature=328.415 | | Etotal =-14517.525 grad(E)=27.419 E(BOND)=1977.626 E(ANGL)=1499.323 | | E(DIHE)=2880.860 E(IMPR)=294.402 E(VDW )=666.085 E(ELEC)=-21917.712 | | E(HARM)=0.000 E(CDIH)=12.673 E(NCS )=0.000 E(NOE )=69.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8622.048 E(kin)=5708.052 temperature=328.127 | | Etotal =-14330.099 grad(E)=27.924 E(BOND)=2015.071 E(ANGL)=1558.701 | | E(DIHE)=2881.577 E(IMPR)=308.787 E(VDW )=693.868 E(ELEC)=-21870.413 | | E(HARM)=0.000 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=69.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.384 E(kin)=44.048 temperature=2.532 | | Etotal =124.674 grad(E)=0.255 E(BOND)=35.246 E(ANGL)=46.560 | | E(DIHE)=13.060 E(IMPR)=30.210 E(VDW )=21.855 E(ELEC)=39.425 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=6.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8941.684 E(kin)=5671.151 temperature=326.006 | | Etotal =-14612.834 grad(E)=27.228 E(BOND)=1982.375 E(ANGL)=1519.099 | | E(DIHE)=2864.821 E(IMPR)=310.335 E(VDW )=803.542 E(ELEC)=-22176.931 | | E(HARM)=0.000 E(CDIH)=17.046 E(NCS )=0.000 E(NOE )=66.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8888.285 E(kin)=5668.700 temperature=325.865 | | Etotal =-14556.985 grad(E)=27.597 E(BOND)=1983.774 E(ANGL)=1527.971 | | E(DIHE)=2872.816 E(IMPR)=298.907 E(VDW )=726.143 E(ELEC)=-22048.583 | | E(HARM)=0.000 E(CDIH)=14.203 E(NCS )=0.000 E(NOE )=67.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.857 E(kin)=36.263 temperature=2.085 | | Etotal =43.425 grad(E)=0.208 E(BOND)=27.436 E(ANGL)=30.083 | | E(DIHE)=7.092 E(IMPR)=15.066 E(VDW )=51.620 E(ELEC)=72.459 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=7.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8755.166 E(kin)=5688.376 temperature=326.996 | | Etotal =-14443.542 grad(E)=27.761 E(BOND)=1999.422 E(ANGL)=1543.336 | | E(DIHE)=2877.196 E(IMPR)=303.847 E(VDW )=710.005 E(ELEC)=-21959.498 | | E(HARM)=0.000 E(CDIH)=13.412 E(NCS )=0.000 E(NOE )=68.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.401 E(kin)=44.886 temperature=2.580 | | Etotal =146.915 grad(E)=0.284 E(BOND)=35.248 E(ANGL)=42.101 | | E(DIHE)=11.385 E(IMPR)=24.376 E(VDW )=42.797 E(ELEC)=106.482 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8953.099 E(kin)=5657.931 temperature=325.246 | | Etotal =-14611.030 grad(E)=27.538 E(BOND)=2003.555 E(ANGL)=1524.497 | | E(DIHE)=2863.477 E(IMPR)=295.444 E(VDW )=772.051 E(ELEC)=-22155.999 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=77.131 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8958.550 E(kin)=5655.600 temperature=325.112 | | Etotal =-14614.150 grad(E)=27.528 E(BOND)=1995.944 E(ANGL)=1524.386 | | E(DIHE)=2859.329 E(IMPR)=288.701 E(VDW )=769.702 E(ELEC)=-22133.996 | | E(HARM)=0.000 E(CDIH)=12.043 E(NCS )=0.000 E(NOE )=69.742 | | 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)=15.722 E(kin)=30.678 temperature=1.764 | | Etotal =32.348 grad(E)=0.201 E(BOND)=32.371 E(ANGL)=30.640 | | E(DIHE)=5.078 E(IMPR)=8.751 E(VDW )=21.568 E(ELEC)=30.172 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=5.112 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8822.961 E(kin)=5677.451 temperature=326.368 | | Etotal =-14500.411 grad(E)=27.683 E(BOND)=1998.263 E(ANGL)=1537.020 | | E(DIHE)=2871.240 E(IMPR)=298.798 E(VDW )=729.904 E(ELEC)=-22017.664 | | E(HARM)=0.000 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=69.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.870 E(kin)=43.538 temperature=2.503 | | Etotal =145.624 grad(E)=0.282 E(BOND)=34.355 E(ANGL)=39.678 | | E(DIHE)=12.882 E(IMPR)=21.740 E(VDW )=46.562 E(ELEC)=120.950 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=6.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8978.276 E(kin)=5666.803 temperature=325.756 | | Etotal =-14645.079 grad(E)=27.419 E(BOND)=1987.486 E(ANGL)=1536.987 | | E(DIHE)=2896.209 E(IMPR)=305.140 E(VDW )=805.075 E(ELEC)=-22249.899 | | E(HARM)=0.000 E(CDIH)=11.434 E(NCS )=0.000 E(NOE )=62.489 | | 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)=-8946.831 E(kin)=5657.261 temperature=325.207 | | Etotal =-14604.092 grad(E)=27.509 E(BOND)=1994.902 E(ANGL)=1528.533 | | E(DIHE)=2887.109 E(IMPR)=289.769 E(VDW )=790.581 E(ELEC)=-22171.510 | | E(HARM)=0.000 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=66.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.399 E(kin)=28.245 temperature=1.624 | | Etotal =37.720 grad(E)=0.134 E(BOND)=28.763 E(ANGL)=23.855 | | E(DIHE)=9.924 E(IMPR)=12.429 E(VDW )=18.149 E(ELEC)=27.225 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=5.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8853.928 E(kin)=5672.403 temperature=326.078 | | Etotal =-14526.332 grad(E)=27.640 E(BOND)=1997.423 E(ANGL)=1534.898 | | E(DIHE)=2875.208 E(IMPR)=296.541 E(VDW )=745.074 E(ELEC)=-22056.126 | | E(HARM)=0.000 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=68.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.860 E(kin)=41.202 temperature=2.368 | | Etotal =135.189 grad(E)=0.264 E(BOND)=33.078 E(ANGL)=36.559 | | E(DIHE)=14.011 E(IMPR)=20.209 E(VDW )=48.976 E(ELEC)=124.880 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=6.582 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.02990 0.00135 -0.00474 ang. mom. [amu A/ps] : 30.11513 78624.87376 88136.62690 kin. ener. [Kcal/mol] : 0.32018 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9292.897 E(kin)=5219.548 temperature=300.045 | | Etotal =-14512.445 grad(E)=27.566 E(BOND)=1955.814 E(ANGL)=1581.957 | | E(DIHE)=2896.209 E(IMPR)=424.476 E(VDW )=805.075 E(ELEC)=-22249.899 | | E(HARM)=0.000 E(CDIH)=11.434 E(NCS )=0.000 E(NOE )=62.489 | | 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 767330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9743.733 E(kin)=5233.830 temperature=300.866 | | Etotal =-14977.563 grad(E)=26.812 E(BOND)=1918.762 E(ANGL)=1468.990 | | E(DIHE)=2872.305 E(IMPR)=317.379 E(VDW )=846.874 E(ELEC)=-22473.068 | | E(HARM)=0.000 E(CDIH)=7.892 E(NCS )=0.000 E(NOE )=63.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9577.608 E(kin)=5274.251 temperature=303.190 | | Etotal =-14851.860 grad(E)=27.023 E(BOND)=1927.152 E(ANGL)=1484.895 | | E(DIHE)=2887.022 E(IMPR)=310.894 E(VDW )=798.285 E(ELEC)=-22334.526 | | E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=64.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.073 E(kin)=48.754 temperature=2.803 | | Etotal =119.257 grad(E)=0.235 E(BOND)=33.829 E(ANGL)=38.485 | | E(DIHE)=12.359 E(IMPR)=25.486 E(VDW )=30.622 E(ELEC)=73.693 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=7.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9859.242 E(kin)=5229.815 temperature=300.635 | | Etotal =-15089.057 grad(E)=26.944 E(BOND)=1948.773 E(ANGL)=1422.746 | | E(DIHE)=2876.392 E(IMPR)=292.216 E(VDW )=779.237 E(ELEC)=-22484.950 | | E(HARM)=0.000 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=65.771 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9823.190 E(kin)=5233.310 temperature=300.836 | | Etotal =-15056.501 grad(E)=26.749 E(BOND)=1902.338 E(ANGL)=1437.953 | | E(DIHE)=2868.169 E(IMPR)=294.408 E(VDW )=810.833 E(ELEC)=-22447.062 | | E(HARM)=0.000 E(CDIH)=12.017 E(NCS )=0.000 E(NOE )=64.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.051 E(kin)=36.688 temperature=2.109 | | Etotal =42.911 grad(E)=0.223 E(BOND)=33.085 E(ANGL)=25.500 | | E(DIHE)=7.080 E(IMPR)=10.613 E(VDW )=18.195 E(ELEC)=24.112 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=4.216 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9700.399 E(kin)=5253.781 temperature=302.013 | | Etotal =-14954.180 grad(E)=26.886 E(BOND)=1914.745 E(ANGL)=1461.424 | | E(DIHE)=2877.595 E(IMPR)=302.651 E(VDW )=804.559 E(ELEC)=-22390.794 | | E(HARM)=0.000 E(CDIH)=11.216 E(NCS )=0.000 E(NOE )=64.423 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.694 E(kin)=47.755 temperature=2.745 | | Etotal =136.019 grad(E)=0.267 E(BOND)=35.685 E(ANGL)=40.207 | | E(DIHE)=13.795 E(IMPR)=21.190 E(VDW )=25.957 E(ELEC)=78.563 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9960.585 E(kin)=5214.550 temperature=299.758 | | Etotal =-15175.134 grad(E)=26.695 E(BOND)=1921.838 E(ANGL)=1373.177 | | E(DIHE)=2865.439 E(IMPR)=268.150 E(VDW )=884.158 E(ELEC)=-22579.848 | | E(HARM)=0.000 E(CDIH)=12.782 E(NCS )=0.000 E(NOE )=79.170 | | 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)=-9924.205 E(kin)=5230.517 temperature=300.676 | | Etotal =-15154.723 grad(E)=26.668 E(BOND)=1887.203 E(ANGL)=1435.549 | | E(DIHE)=2880.096 E(IMPR)=275.131 E(VDW )=874.152 E(ELEC)=-22587.762 | | E(HARM)=0.000 E(CDIH)=12.392 E(NCS )=0.000 E(NOE )=68.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.380 E(kin)=31.223 temperature=1.795 | | Etotal =43.628 grad(E)=0.210 E(BOND)=27.743 E(ANGL)=31.026 | | E(DIHE)=7.194 E(IMPR)=11.260 E(VDW )=38.042 E(ELEC)=61.263 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=7.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9775.001 E(kin)=5246.026 temperature=301.567 | | Etotal =-15021.028 grad(E)=26.814 E(BOND)=1905.564 E(ANGL)=1452.799 | | E(DIHE)=2878.429 E(IMPR)=293.478 E(VDW )=827.757 E(ELEC)=-22456.450 | | E(HARM)=0.000 E(CDIH)=11.608 E(NCS )=0.000 E(NOE )=65.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.037 E(kin)=44.335 temperature=2.549 | | Etotal =148.006 grad(E)=0.269 E(BOND)=35.694 E(ANGL)=39.336 | | E(DIHE)=12.062 E(IMPR)=22.581 E(VDW )=44.809 E(ELEC)=118.268 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10019.818 E(kin)=5207.398 temperature=299.347 | | Etotal =-15227.217 grad(E)=26.823 E(BOND)=1929.396 E(ANGL)=1406.696 | | E(DIHE)=2872.911 E(IMPR)=290.544 E(VDW )=773.292 E(ELEC)=-22579.622 | | E(HARM)=0.000 E(CDIH)=10.408 E(NCS )=0.000 E(NOE )=69.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9983.834 E(kin)=5226.429 temperature=300.441 | | Etotal =-15210.263 grad(E)=26.631 E(BOND)=1884.554 E(ANGL)=1419.831 | | E(DIHE)=2868.138 E(IMPR)=289.557 E(VDW )=828.831 E(ELEC)=-22581.326 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=65.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.533 E(kin)=24.834 temperature=1.428 | | Etotal =31.301 grad(E)=0.144 E(BOND)=24.053 E(ANGL)=21.240 | | E(DIHE)=7.096 E(IMPR)=12.543 E(VDW )=34.521 E(ELEC)=18.165 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=4.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9827.209 E(kin)=5241.127 temperature=301.286 | | Etotal =-15068.336 grad(E)=26.768 E(BOND)=1900.312 E(ANGL)=1444.557 | | E(DIHE)=2875.856 E(IMPR)=292.498 E(VDW )=828.026 E(ELEC)=-22487.669 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=65.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.317 E(kin)=41.236 temperature=2.370 | | Etotal =152.934 grad(E)=0.257 E(BOND)=34.395 E(ANGL)=38.433 | | E(DIHE)=11.898 E(IMPR)=20.607 E(VDW )=42.474 E(ELEC)=116.176 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=6.367 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.03623 0.04161 -0.00563 ang. mom. [amu A/ps] :-100431.55417 56455.74167-312186.36278 kin. ener. [Kcal/mol] : 1.07261 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10364.637 E(kin)=4760.029 temperature=273.630 | | Etotal =-15124.666 grad(E)=27.004 E(BOND)=1896.116 E(ANGL)=1449.120 | | E(DIHE)=2872.911 E(IMPR)=383.951 E(VDW )=773.292 E(ELEC)=-22579.622 | | E(HARM)=0.000 E(CDIH)=10.408 E(NCS )=0.000 E(NOE )=69.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10852.393 E(kin)=4843.405 temperature=278.423 | | Etotal =-15695.798 grad(E)=25.576 E(BOND)=1760.987 E(ANGL)=1303.585 | | E(DIHE)=2854.042 E(IMPR)=267.598 E(VDW )=811.302 E(ELEC)=-22787.786 | | E(HARM)=0.000 E(CDIH)=14.703 E(NCS )=0.000 E(NOE )=79.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10679.413 E(kin)=4844.170 temperature=278.467 | | Etotal =-15523.584 grad(E)=26.041 E(BOND)=1826.007 E(ANGL)=1357.423 | | E(DIHE)=2869.162 E(IMPR)=291.523 E(VDW )=826.495 E(ELEC)=-22775.048 | | E(HARM)=0.000 E(CDIH)=10.935 E(NCS )=0.000 E(NOE )=69.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.483 E(kin)=42.236 temperature=2.428 | | Etotal =133.617 grad(E)=0.275 E(BOND)=31.653 E(ANGL)=26.540 | | E(DIHE)=7.375 E(IMPR)=20.414 E(VDW )=29.109 E(ELEC)=98.282 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=5.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10932.094 E(kin)=4770.836 temperature=274.251 | | Etotal =-15702.930 grad(E)=25.770 E(BOND)=1836.755 E(ANGL)=1333.259 | | E(DIHE)=2872.355 E(IMPR)=271.642 E(VDW )=938.465 E(ELEC)=-23036.753 | | E(HARM)=0.000 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=71.395 | | 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)=-10902.070 E(kin)=4792.555 temperature=275.500 | | Etotal =-15694.624 grad(E)=25.723 E(BOND)=1800.715 E(ANGL)=1331.280 | | E(DIHE)=2873.495 E(IMPR)=276.444 E(VDW )=869.141 E(ELEC)=-22924.880 | | E(HARM)=0.000 E(CDIH)=10.137 E(NCS )=0.000 E(NOE )=69.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.235 E(kin)=26.975 temperature=1.551 | | Etotal =29.113 grad(E)=0.127 E(BOND)=27.390 E(ANGL)=14.543 | | E(DIHE)=8.092 E(IMPR)=10.163 E(VDW )=38.501 E(ELEC)=54.262 | | E(HARM)=0.000 E(CDIH)=2.140 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)=-10790.741 E(kin)=4818.362 temperature=276.983 | | Etotal =-15609.104 grad(E)=25.882 E(BOND)=1813.361 E(ANGL)=1344.351 | | E(DIHE)=2871.329 E(IMPR)=283.983 E(VDW )=847.818 E(ELEC)=-22849.964 | | E(HARM)=0.000 E(CDIH)=10.536 E(NCS )=0.000 E(NOE )=69.481 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.048 E(kin)=43.838 temperature=2.520 | | Etotal =129.090 grad(E)=0.267 E(BOND)=32.187 E(ANGL)=25.076 | | E(DIHE)=8.039 E(IMPR)=17.800 E(VDW )=40.243 E(ELEC)=109.152 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=5.957 | | 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 777448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10941.517 E(kin)=4778.506 temperature=274.692 | | Etotal =-15720.023 grad(E)=25.446 E(BOND)=1779.429 E(ANGL)=1355.025 | | E(DIHE)=2863.725 E(IMPR)=287.398 E(VDW )=929.780 E(ELEC)=-23020.575 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=73.244 | | 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)=-10949.968 E(kin)=4784.412 temperature=275.032 | | Etotal =-15734.381 grad(E)=25.623 E(BOND)=1800.260 E(ANGL)=1349.409 | | E(DIHE)=2870.849 E(IMPR)=279.472 E(VDW )=945.347 E(ELEC)=-23058.210 | | E(HARM)=0.000 E(CDIH)=8.644 E(NCS )=0.000 E(NOE )=69.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.178 E(kin)=22.432 temperature=1.289 | | Etotal =23.542 grad(E)=0.151 E(BOND)=24.386 E(ANGL)=26.292 | | E(DIHE)=6.922 E(IMPR)=12.388 E(VDW )=21.833 E(ELEC)=32.224 | | E(HARM)=0.000 E(CDIH)=1.639 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)=-10843.817 E(kin)=4807.046 temperature=276.333 | | Etotal =-15650.863 grad(E)=25.796 E(BOND)=1808.994 E(ANGL)=1346.037 | | E(DIHE)=2871.169 E(IMPR)=282.480 E(VDW )=880.328 E(ELEC)=-22919.379 | | E(HARM)=0.000 E(CDIH)=9.906 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 150 steps ----------------------- | E(kin)+E(total)=150.133 E(kin)=41.292 temperature=2.374 | | Etotal =121.581 grad(E)=0.264 E(BOND)=30.447 E(ANGL)=25.599 | | E(DIHE)=7.688 E(IMPR)=16.337 E(VDW )=57.899 E(ELEC)=133.888 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=5.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11024.415 E(kin)=4804.971 temperature=276.213 | | Etotal =-15829.386 grad(E)=25.358 E(BOND)=1772.049 E(ANGL)=1318.524 | | E(DIHE)=2885.522 E(IMPR)=282.432 E(VDW )=959.592 E(ELEC)=-23115.435 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=57.903 | | 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)=-10971.987 E(kin)=4795.116 temperature=275.647 | | Etotal =-15767.103 grad(E)=25.602 E(BOND)=1787.134 E(ANGL)=1333.599 | | E(DIHE)=2872.927 E(IMPR)=288.074 E(VDW )=928.699 E(ELEC)=-23055.175 | | E(HARM)=0.000 E(CDIH)=10.728 E(NCS )=0.000 E(NOE )=66.911 | | 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)=40.114 E(kin)=27.456 temperature=1.578 | | Etotal =48.909 grad(E)=0.150 E(BOND)=21.674 E(ANGL)=14.009 | | E(DIHE)=9.797 E(IMPR)=9.961 E(VDW )=14.143 E(ELEC)=52.428 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=7.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10875.860 E(kin)=4804.063 temperature=276.161 | | Etotal =-15679.923 grad(E)=25.747 E(BOND)=1803.529 E(ANGL)=1342.928 | | E(DIHE)=2871.608 E(IMPR)=283.878 E(VDW )=892.421 E(ELEC)=-22953.328 | | E(HARM)=0.000 E(CDIH)=10.111 E(NCS )=0.000 E(NOE )=68.930 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.784 E(kin)=38.651 temperature=2.222 | | Etotal =119.239 grad(E)=0.255 E(BOND)=30.039 E(ANGL)=23.865 | | E(DIHE)=8.301 E(IMPR)=15.194 E(VDW )=54.799 E(ELEC)=132.624 | | E(HARM)=0.000 E(CDIH)=2.429 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.08922 0.00136 0.01603 ang. mom. [amu A/ps] : 47847.77630 15773.51973 132957.63526 kin. ener. [Kcal/mol] : 2.86611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11356.081 E(kin)=4366.953 temperature=251.034 | | Etotal =-15723.035 grad(E)=25.767 E(BOND)=1743.746 E(ANGL)=1359.401 | | E(DIHE)=2885.522 E(IMPR)=376.209 E(VDW )=959.592 E(ELEC)=-23115.435 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=57.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11906.565 E(kin)=4382.609 temperature=251.934 | | Etotal =-16289.174 grad(E)=24.401 E(BOND)=1676.904 E(ANGL)=1250.657 | | E(DIHE)=2862.058 E(IMPR)=270.282 E(VDW )=888.133 E(ELEC)=-23327.840 | | E(HARM)=0.000 E(CDIH)=16.411 E(NCS )=0.000 E(NOE )=74.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11704.110 E(kin)=4415.868 temperature=253.846 | | Etotal =-16119.978 grad(E)=24.952 E(BOND)=1714.254 E(ANGL)=1251.381 | | E(DIHE)=2874.716 E(IMPR)=278.569 E(VDW )=917.267 E(ELEC)=-23235.338 | | E(HARM)=0.000 E(CDIH)=12.337 E(NCS )=0.000 E(NOE )=66.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.162 E(kin)=45.045 temperature=2.589 | | Etotal =144.618 grad(E)=0.357 E(BOND)=30.385 E(ANGL)=30.506 | | E(DIHE)=13.514 E(IMPR)=15.798 E(VDW )=33.028 E(ELEC)=62.016 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=4.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11981.247 E(kin)=4422.463 temperature=254.225 | | Etotal =-16403.710 grad(E)=24.452 E(BOND)=1681.157 E(ANGL)=1203.376 | | E(DIHE)=2871.330 E(IMPR)=257.371 E(VDW )=980.874 E(ELEC)=-23470.691 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=60.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11920.969 E(kin)=4359.632 temperature=250.613 | | Etotal =-16280.600 grad(E)=24.668 E(BOND)=1695.239 E(ANGL)=1226.667 | | E(DIHE)=2864.745 E(IMPR)=269.879 E(VDW )=961.795 E(ELEC)=-23378.257 | | E(HARM)=0.000 E(CDIH)=11.695 E(NCS )=0.000 E(NOE )=67.637 | | 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)=18.629 E(kin)=31.638 temperature=1.819 | | Etotal =42.592 grad(E)=0.191 E(BOND)=28.684 E(ANGL)=22.738 | | E(DIHE)=4.357 E(IMPR)=9.020 E(VDW )=37.005 E(ELEC)=48.825 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11812.539 E(kin)=4387.750 temperature=252.229 | | Etotal =-16200.289 grad(E)=24.810 E(BOND)=1704.747 E(ANGL)=1239.024 | | E(DIHE)=2869.730 E(IMPR)=274.224 E(VDW )=939.531 E(ELEC)=-23306.798 | | E(HARM)=0.000 E(CDIH)=12.016 E(NCS )=0.000 E(NOE )=67.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.555 E(kin)=48.017 temperature=2.760 | | Etotal =133.469 grad(E)=0.320 E(BOND)=31.038 E(ANGL)=29.606 | | E(DIHE)=11.210 E(IMPR)=13.577 E(VDW )=41.543 E(ELEC)=90.672 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=4.248 | | 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 784662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12106.505 E(kin)=4329.950 temperature=248.907 | | Etotal =-16436.455 grad(E)=24.468 E(BOND)=1685.305 E(ANGL)=1221.532 | | E(DIHE)=2864.808 E(IMPR)=265.655 E(VDW )=1053.915 E(ELEC)=-23617.437 | | E(HARM)=0.000 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=78.797 | | 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)=-12058.114 E(kin)=4362.566 temperature=250.782 | | Etotal =-16420.680 grad(E)=24.450 E(BOND)=1687.424 E(ANGL)=1212.481 | | E(DIHE)=2872.235 E(IMPR)=256.703 E(VDW )=1029.615 E(ELEC)=-23558.206 | | E(HARM)=0.000 E(CDIH)=11.221 E(NCS )=0.000 E(NOE )=67.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.631 E(kin)=29.772 temperature=1.711 | | Etotal =38.123 grad(E)=0.164 E(BOND)=30.942 E(ANGL)=17.538 | | E(DIHE)=6.407 E(IMPR)=10.217 E(VDW )=38.254 E(ELEC)=59.580 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=9.278 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11894.397 E(kin)=4379.355 temperature=251.747 | | Etotal =-16273.753 grad(E)=24.690 E(BOND)=1698.973 E(ANGL)=1230.176 | | E(DIHE)=2870.565 E(IMPR)=268.384 E(VDW )=969.559 E(ELEC)=-23390.601 | | E(HARM)=0.000 E(CDIH)=11.751 E(NCS )=0.000 E(NOE )=67.440 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.617 E(kin)=44.424 temperature=2.554 | | Etotal =152.165 grad(E)=0.326 E(BOND)=32.064 E(ANGL)=29.042 | | E(DIHE)=9.942 E(IMPR)=15.030 E(VDW )=58.666 E(ELEC)=143.910 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12131.703 E(kin)=4326.619 temperature=248.715 | | Etotal =-16458.322 grad(E)=24.269 E(BOND)=1716.045 E(ANGL)=1220.653 | | E(DIHE)=2863.918 E(IMPR)=244.631 E(VDW )=1184.045 E(ELEC)=-23761.042 | | E(HARM)=0.000 E(CDIH)=14.147 E(NCS )=0.000 E(NOE )=59.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12143.891 E(kin)=4351.070 temperature=250.121 | | Etotal =-16494.961 grad(E)=24.336 E(BOND)=1682.319 E(ANGL)=1200.386 | | E(DIHE)=2857.206 E(IMPR)=260.866 E(VDW )=1095.688 E(ELEC)=-23670.724 | | E(HARM)=0.000 E(CDIH)=10.913 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 50 steps ----------------------- | E(kin)+E(total)=22.198 E(kin)=29.812 temperature=1.714 | | Etotal =32.969 grad(E)=0.162 E(BOND)=28.393 E(ANGL)=17.425 | | E(DIHE)=7.421 E(IMPR)=10.927 E(VDW )=42.450 E(ELEC)=50.173 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=6.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11956.771 E(kin)=4372.284 temperature=251.340 | | Etotal =-16329.055 grad(E)=24.601 E(BOND)=1694.809 E(ANGL)=1222.728 | | E(DIHE)=2867.225 E(IMPR)=266.504 E(VDW )=1001.091 E(ELEC)=-23460.632 | | E(HARM)=0.000 E(CDIH)=11.542 E(NCS )=0.000 E(NOE )=67.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.296 E(kin)=43.039 temperature=2.474 | | Etotal =163.745 grad(E)=0.331 E(BOND)=32.009 E(ANGL)=29.578 | | E(DIHE)=11.017 E(IMPR)=14.487 E(VDW )=77.554 E(ELEC)=175.712 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=6.376 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.01938 0.00754 -0.00138 ang. mom. [amu A/ps] : 34913.24622 552.57507 68191.81858 kin. ener. [Kcal/mol] : 0.15152 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12508.388 E(kin)=3856.184 temperature=221.672 | | Etotal =-16364.572 grad(E)=24.759 E(BOND)=1689.852 E(ANGL)=1261.999 | | E(DIHE)=2863.918 E(IMPR)=323.230 E(VDW )=1184.045 E(ELEC)=-23761.042 | | E(HARM)=0.000 E(CDIH)=14.147 E(NCS )=0.000 E(NOE )=59.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12909.570 E(kin)=3978.067 temperature=228.679 | | Etotal =-16887.636 grad(E)=23.588 E(BOND)=1577.995 E(ANGL)=1117.683 | | E(DIHE)=2867.177 E(IMPR)=249.140 E(VDW )=1030.337 E(ELEC)=-23806.623 | | E(HARM)=0.000 E(CDIH)=10.661 E(NCS )=0.000 E(NOE )=65.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12742.543 E(kin)=3964.875 temperature=227.921 | | Etotal =-16707.418 grad(E)=24.011 E(BOND)=1623.055 E(ANGL)=1162.576 | | E(DIHE)=2864.552 E(IMPR)=260.038 E(VDW )=1077.970 E(ELEC)=-23768.477 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=61.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.689 E(kin)=29.454 temperature=1.693 | | Etotal =108.337 grad(E)=0.221 E(BOND)=37.209 E(ANGL)=32.237 | | E(DIHE)=2.863 E(IMPR)=13.273 E(VDW )=43.992 E(ELEC)=25.802 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=2.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13086.864 E(kin)=3901.516 temperature=224.278 | | Etotal =-16988.380 grad(E)=23.453 E(BOND)=1621.860 E(ANGL)=1073.666 | | E(DIHE)=2858.692 E(IMPR)=258.348 E(VDW )=1112.800 E(ELEC)=-23998.920 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=74.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13009.128 E(kin)=3934.241 temperature=226.160 | | Etotal =-16943.369 grad(E)=23.619 E(BOND)=1590.401 E(ANGL)=1101.278 | | E(DIHE)=2868.003 E(IMPR)=252.728 E(VDW )=1074.934 E(ELEC)=-23908.956 | | E(HARM)=0.000 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=68.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.206 E(kin)=19.768 temperature=1.136 | | Etotal =42.629 grad(E)=0.134 E(BOND)=28.212 E(ANGL)=14.973 | | E(DIHE)=8.949 E(IMPR)=9.802 E(VDW )=36.407 E(ELEC)=66.243 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=4.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12875.835 E(kin)=3949.558 temperature=227.040 | | Etotal =-16825.394 grad(E)=23.815 E(BOND)=1606.728 E(ANGL)=1131.927 | | E(DIHE)=2866.277 E(IMPR)=256.383 E(VDW )=1076.452 E(ELEC)=-23838.716 | | E(HARM)=0.000 E(CDIH)=10.839 E(NCS )=0.000 E(NOE )=64.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.081 E(kin)=29.390 temperature=1.689 | | Etotal =143.858 grad(E)=0.268 E(BOND)=36.835 E(ANGL)=39.637 | | E(DIHE)=6.864 E(IMPR)=12.226 E(VDW )=40.407 E(ELEC)=86.374 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=5.114 | | 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 789958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13154.208 E(kin)=3933.622 temperature=226.124 | | Etotal =-17087.830 grad(E)=23.275 E(BOND)=1598.053 E(ANGL)=1102.184 | | E(DIHE)=2846.739 E(IMPR)=255.579 E(VDW )=1079.805 E(ELEC)=-24039.944 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=63.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13105.022 E(kin)=3922.994 temperature=225.513 | | Etotal =-17028.016 grad(E)=23.479 E(BOND)=1580.000 E(ANGL)=1105.791 | | E(DIHE)=2855.414 E(IMPR)=245.510 E(VDW )=1114.454 E(ELEC)=-24010.712 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=71.687 | | 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)=22.218 E(kin)=19.513 temperature=1.122 | | Etotal =32.438 grad(E)=0.129 E(BOND)=32.853 E(ANGL)=22.062 | | E(DIHE)=2.472 E(IMPR)=9.862 E(VDW )=27.189 E(ELEC)=43.735 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12952.231 E(kin)=3940.704 temperature=226.531 | | Etotal =-16892.935 grad(E)=23.703 E(BOND)=1597.819 E(ANGL)=1123.215 | | E(DIHE)=2862.656 E(IMPR)=252.759 E(VDW )=1089.119 E(ELEC)=-23896.048 | | E(HARM)=0.000 E(CDIH)=10.506 E(NCS )=0.000 E(NOE )=67.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.320 E(kin)=29.319 temperature=1.685 | | Etotal =152.549 grad(E)=0.280 E(BOND)=37.723 E(ANGL)=36.898 | | E(DIHE)=7.725 E(IMPR)=12.583 E(VDW )=40.692 E(ELEC)=110.386 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=5.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13120.550 E(kin)=3895.631 temperature=223.940 | | Etotal =-17016.181 grad(E)=23.610 E(BOND)=1637.477 E(ANGL)=1102.355 | | E(DIHE)=2863.465 E(IMPR)=247.053 E(VDW )=1129.225 E(ELEC)=-24069.096 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=67.356 | | 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)=-13158.920 E(kin)=3909.635 temperature=224.745 | | Etotal =-17068.555 grad(E)=23.385 E(BOND)=1575.156 E(ANGL)=1097.906 | | E(DIHE)=2855.552 E(IMPR)=245.788 E(VDW )=1098.965 E(ELEC)=-24018.455 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=65.198 | | 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)=20.470 E(kin)=20.708 temperature=1.190 | | Etotal =30.890 grad(E)=0.126 E(BOND)=29.485 E(ANGL)=18.049 | | E(DIHE)=7.860 E(IMPR)=8.590 E(VDW )=27.303 E(ELEC)=25.510 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=2.385 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13003.903 E(kin)=3932.936 temperature=226.084 | | Etotal =-16936.840 grad(E)=23.624 E(BOND)=1592.153 E(ANGL)=1116.888 | | E(DIHE)=2860.880 E(IMPR)=251.016 E(VDW )=1091.581 E(ELEC)=-23926.650 | | E(HARM)=0.000 E(CDIH)=10.713 E(NCS )=0.000 E(NOE )=66.579 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.574 E(kin)=30.543 temperature=1.756 | | Etotal =153.215 grad(E)=0.286 E(BOND)=37.161 E(ANGL)=34.966 | | E(DIHE)=8.346 E(IMPR)=12.096 E(VDW )=38.031 E(ELEC)=110.050 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=5.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.01216 0.00637 0.01018 ang. mom. [amu A/ps] : 27766.90660 108734.14897 96460.35155 kin. ener. [Kcal/mol] : 0.10185 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13526.097 E(kin)=3457.603 temperature=198.760 | | Etotal =-16983.700 grad(E)=23.743 E(BOND)=1614.764 E(ANGL)=1138.642 | | E(DIHE)=2863.465 E(IMPR)=265.959 E(VDW )=1129.225 E(ELEC)=-24069.096 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=67.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13975.393 E(kin)=3466.930 temperature=199.296 | | Etotal =-17442.323 grad(E)=22.881 E(BOND)=1581.109 E(ANGL)=989.437 | | E(DIHE)=2849.790 E(IMPR)=228.771 E(VDW )=1130.544 E(ELEC)=-24296.262 | | E(HARM)=0.000 E(CDIH)=10.794 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13801.270 E(kin)=3534.392 temperature=203.174 | | Etotal =-17335.662 grad(E)=22.967 E(BOND)=1512.879 E(ANGL)=1041.544 | | E(DIHE)=2854.645 E(IMPR)=236.078 E(VDW )=1108.781 E(ELEC)=-24165.578 | | E(HARM)=0.000 E(CDIH)=10.449 E(NCS )=0.000 E(NOE )=65.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.740 E(kin)=39.121 temperature=2.249 | | Etotal =127.377 grad(E)=0.260 E(BOND)=41.083 E(ANGL)=37.454 | | E(DIHE)=5.258 E(IMPR)=9.336 E(VDW )=15.666 E(ELEC)=88.202 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=4.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14093.020 E(kin)=3468.396 temperature=199.380 | | Etotal =-17561.415 grad(E)=22.684 E(BOND)=1533.763 E(ANGL)=985.405 | | E(DIHE)=2851.719 E(IMPR)=238.056 E(VDW )=1226.020 E(ELEC)=-24470.651 | | E(HARM)=0.000 E(CDIH)=9.837 E(NCS )=0.000 E(NOE )=64.437 | | 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)=-14044.247 E(kin)=3493.432 temperature=200.820 | | Etotal =-17537.679 grad(E)=22.585 E(BOND)=1493.776 E(ANGL)=1017.409 | | E(DIHE)=2844.760 E(IMPR)=224.596 E(VDW )=1168.025 E(ELEC)=-24363.388 | | E(HARM)=0.000 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=67.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.410 E(kin)=18.841 temperature=1.083 | | Etotal =33.839 grad(E)=0.110 E(BOND)=37.049 E(ANGL)=18.762 | | E(DIHE)=3.295 E(IMPR)=7.790 E(VDW )=28.343 E(ELEC)=72.574 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=4.494 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13922.759 E(kin)=3513.912 temperature=201.997 | | Etotal =-17436.671 grad(E)=22.776 E(BOND)=1503.327 E(ANGL)=1029.476 | | E(DIHE)=2849.702 E(IMPR)=230.337 E(VDW )=1138.403 E(ELEC)=-24264.483 | | E(HARM)=0.000 E(CDIH)=9.921 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 100 steps ----------------------- | E(kin)+E(total)=161.610 E(kin)=36.907 temperature=2.122 | | Etotal =137.433 grad(E)=0.276 E(BOND)=40.267 E(ANGL)=31.985 | | E(DIHE)=6.609 E(IMPR)=10.338 E(VDW )=37.441 E(ELEC)=127.693 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=4.464 | | 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 795898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14159.610 E(kin)=3488.744 temperature=200.550 | | Etotal =-17648.354 grad(E)=22.534 E(BOND)=1477.832 E(ANGL)=1003.783 | | E(DIHE)=2849.232 E(IMPR)=218.024 E(VDW )=1258.497 E(ELEC)=-24530.432 | | E(HARM)=0.000 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=66.008 | | 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)=-14113.467 E(kin)=3487.922 temperature=200.503 | | Etotal =-17601.389 grad(E)=22.456 E(BOND)=1484.204 E(ANGL)=1011.441 | | E(DIHE)=2852.537 E(IMPR)=225.782 E(VDW )=1250.754 E(ELEC)=-24504.853 | | E(HARM)=0.000 E(CDIH)=10.648 E(NCS )=0.000 E(NOE )=68.099 | | 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)=18.963 E(kin)=21.971 temperature=1.263 | | Etotal =31.471 grad(E)=0.143 E(BOND)=34.333 E(ANGL)=19.068 | | E(DIHE)=5.400 E(IMPR)=10.293 E(VDW )=13.778 E(ELEC)=39.881 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=3.648 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13986.328 E(kin)=3505.249 temperature=201.499 | | Etotal =-17491.577 grad(E)=22.669 E(BOND)=1496.953 E(ANGL)=1023.465 | | E(DIHE)=2850.647 E(IMPR)=228.819 E(VDW )=1175.853 E(ELEC)=-24344.607 | | E(HARM)=0.000 E(CDIH)=10.163 E(NCS )=0.000 E(NOE )=67.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.043 E(kin)=34.916 temperature=2.007 | | Etotal =137.664 grad(E)=0.284 E(BOND)=39.435 E(ANGL)=29.589 | | E(DIHE)=6.374 E(IMPR)=10.544 E(VDW )=61.667 E(ELEC)=155.692 | | E(HARM)=0.000 E(CDIH)=2.054 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 | ------------------------------------------------------------------------------- NBONDS: found 798073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14164.919 E(kin)=3498.815 temperature=201.129 | | Etotal =-17663.733 grad(E)=22.319 E(BOND)=1512.830 E(ANGL)=1019.825 | | E(DIHE)=2841.747 E(IMPR)=227.338 E(VDW )=1329.949 E(ELEC)=-24670.047 | | E(HARM)=0.000 E(CDIH)=12.831 E(NCS )=0.000 E(NOE )=61.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14144.527 E(kin)=3479.673 temperature=200.029 | | Etotal =-17624.199 grad(E)=22.403 E(BOND)=1491.880 E(ANGL)=1009.957 | | E(DIHE)=2854.256 E(IMPR)=226.201 E(VDW )=1266.893 E(ELEC)=-24546.968 | | E(HARM)=0.000 E(CDIH)=11.275 E(NCS )=0.000 E(NOE )=62.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.465 E(kin)=25.006 temperature=1.437 | | Etotal =31.610 grad(E)=0.129 E(BOND)=38.733 E(ANGL)=18.184 | | E(DIHE)=6.755 E(IMPR)=8.702 E(VDW )=24.415 E(ELEC)=63.691 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=3.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14025.878 E(kin)=3498.855 temperature=201.131 | | Etotal =-17524.732 grad(E)=22.603 E(BOND)=1495.685 E(ANGL)=1020.088 | | E(DIHE)=2851.549 E(IMPR)=228.164 E(VDW )=1198.613 E(ELEC)=-24395.197 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=65.924 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.013 E(kin)=34.544 temperature=1.986 | | Etotal =133.271 grad(E)=0.279 E(BOND)=39.322 E(ANGL)=27.812 | | E(DIHE)=6.657 E(IMPR)=10.178 E(VDW )=67.492 E(ELEC)=163.928 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=4.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00341 0.01356 -0.00536 ang. mom. [amu A/ps] : -94840.02092 164312.33841 187691.87666 kin. ener. [Kcal/mol] : 0.07819 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14629.763 E(kin)=3011.080 temperature=173.092 | | Etotal =-17640.843 grad(E)=22.398 E(BOND)=1490.459 E(ANGL)=1055.666 | | E(DIHE)=2841.747 E(IMPR)=236.759 E(VDW )=1329.949 E(ELEC)=-24670.047 | | E(HARM)=0.000 E(CDIH)=12.831 E(NCS )=0.000 E(NOE )=61.793 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 799666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15054.552 E(kin)=3044.366 temperature=175.005 | | Etotal =-18098.918 grad(E)=21.020 E(BOND)=1416.211 E(ANGL)=916.903 | | E(DIHE)=2861.054 E(IMPR)=207.078 E(VDW )=1283.757 E(ELEC)=-24856.033 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=62.272 | | 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)=-14894.315 E(kin)=3096.362 temperature=177.994 | | Etotal =-17990.677 grad(E)=21.191 E(BOND)=1409.285 E(ANGL)=942.575 | | E(DIHE)=2849.101 E(IMPR)=209.946 E(VDW )=1282.710 E(ELEC)=-24755.091 | | E(HARM)=0.000 E(CDIH)=11.548 E(NCS )=0.000 E(NOE )=59.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.258 E(kin)=37.819 temperature=2.174 | | Etotal =123.553 grad(E)=0.365 E(BOND)=31.858 E(ANGL)=33.753 | | E(DIHE)=9.139 E(IMPR)=8.866 E(VDW )=28.046 E(ELEC)=72.385 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=2.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15145.637 E(kin)=3050.143 temperature=175.337 | | Etotal =-18195.780 grad(E)=20.605 E(BOND)=1425.180 E(ANGL)=868.151 | | E(DIHE)=2860.101 E(IMPR)=197.934 E(VDW )=1307.310 E(ELEC)=-24938.723 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=73.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15087.040 E(kin)=3054.970 temperature=175.615 | | Etotal =-18142.011 grad(E)=20.883 E(BOND)=1394.981 E(ANGL)=905.858 | | E(DIHE)=2858.236 E(IMPR)=203.076 E(VDW )=1289.992 E(ELEC)=-24870.870 | | E(HARM)=0.000 E(CDIH)=10.508 E(NCS )=0.000 E(NOE )=66.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.622 E(kin)=24.099 temperature=1.385 | | Etotal =44.418 grad(E)=0.272 E(BOND)=29.821 E(ANGL)=21.020 | | E(DIHE)=5.737 E(IMPR)=8.560 E(VDW )=8.935 E(ELEC)=38.507 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14990.678 E(kin)=3075.666 temperature=176.804 | | Etotal =-18066.344 grad(E)=21.037 E(BOND)=1402.133 E(ANGL)=924.216 | | E(DIHE)=2853.669 E(IMPR)=206.511 E(VDW )=1286.351 E(ELEC)=-24812.980 | | E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=62.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.812 E(kin)=37.866 temperature=2.177 | | Etotal =119.769 grad(E)=0.357 E(BOND)=31.675 E(ANGL)=33.580 | | E(DIHE)=8.893 E(IMPR)=9.367 E(VDW )=21.130 E(ELEC)=81.929 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=4.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15188.342 E(kin)=3091.022 temperature=177.687 | | Etotal =-18279.364 grad(E)=20.367 E(BOND)=1402.599 E(ANGL)=879.539 | | E(DIHE)=2853.352 E(IMPR)=189.660 E(VDW )=1349.501 E(ELEC)=-25021.373 | | E(HARM)=0.000 E(CDIH)=8.544 E(NCS )=0.000 E(NOE )=58.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15169.579 E(kin)=3050.434 temperature=175.354 | | Etotal =-18220.013 grad(E)=20.725 E(BOND)=1377.293 E(ANGL)=923.345 | | E(DIHE)=2847.696 E(IMPR)=203.394 E(VDW )=1317.937 E(ELEC)=-24964.030 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=63.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.488 E(kin)=21.208 temperature=1.219 | | Etotal =24.482 grad(E)=0.223 E(BOND)=19.798 E(ANGL)=16.397 | | E(DIHE)=6.349 E(IMPR)=6.856 E(VDW )=15.512 E(ELEC)=29.484 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=5.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15050.311 E(kin)=3067.256 temperature=176.321 | | Etotal =-18117.567 grad(E)=20.933 E(BOND)=1393.853 E(ANGL)=923.926 | | E(DIHE)=2851.678 E(IMPR)=205.472 E(VDW )=1296.880 E(ELEC)=-24863.330 | | E(HARM)=0.000 E(CDIH)=11.069 E(NCS )=0.000 E(NOE )=62.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.799 E(kin)=35.317 temperature=2.030 | | Etotal =122.517 grad(E)=0.351 E(BOND)=30.604 E(ANGL)=29.009 | | E(DIHE)=8.607 E(IMPR)=8.736 E(VDW )=24.486 E(ELEC)=99.171 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=5.158 | | 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 803291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15208.661 E(kin)=3014.220 temperature=173.272 | | Etotal =-18222.882 grad(E)=20.717 E(BOND)=1416.650 E(ANGL)=912.038 | | E(DIHE)=2852.616 E(IMPR)=196.538 E(VDW )=1408.571 E(ELEC)=-25083.000 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=66.758 | | 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)=-15201.721 E(kin)=3045.480 temperature=175.069 | | Etotal =-18247.201 grad(E)=20.645 E(BOND)=1378.921 E(ANGL)=919.043 | | E(DIHE)=2847.085 E(IMPR)=204.391 E(VDW )=1380.260 E(ELEC)=-25048.387 | | E(HARM)=0.000 E(CDIH)=8.712 E(NCS )=0.000 E(NOE )=62.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.138 E(kin)=20.224 temperature=1.163 | | Etotal =20.125 grad(E)=0.184 E(BOND)=32.422 E(ANGL)=21.917 | | E(DIHE)=7.963 E(IMPR)=8.205 E(VDW )=8.277 E(ELEC)=26.619 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15088.164 E(kin)=3061.812 temperature=176.008 | | Etotal =-18149.976 grad(E)=20.861 E(BOND)=1390.120 E(ANGL)=922.705 | | E(DIHE)=2850.530 E(IMPR)=205.202 E(VDW )=1317.725 E(ELEC)=-24909.594 | | E(HARM)=0.000 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=62.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.006 E(kin)=33.565 temperature=1.929 | | Etotal =120.458 grad(E)=0.341 E(BOND)=31.734 E(ANGL)=27.490 | | E(DIHE)=8.682 E(IMPR)=8.619 E(VDW )=42.076 E(ELEC)=118.214 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=4.750 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.00615 -0.04350 0.01321 ang. mom. [amu A/ps] : -13065.36595 219793.86478 130780.76129 kin. ener. [Kcal/mol] : 0.73392 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15621.053 E(kin)=2570.043 temperature=147.739 | | Etotal =-18191.095 grad(E)=20.883 E(BOND)=1405.650 E(ANGL)=944.860 | | E(DIHE)=2852.616 E(IMPR)=206.502 E(VDW )=1408.571 E(ELEC)=-25083.000 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=66.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16069.838 E(kin)=2642.047 temperature=151.878 | | Etotal =-18711.885 grad(E)=19.350 E(BOND)=1321.841 E(ANGL)=810.439 | | E(DIHE)=2852.591 E(IMPR)=198.823 E(VDW )=1440.982 E(ELEC)=-25406.161 | | E(HARM)=0.000 E(CDIH)=7.901 E(NCS )=0.000 E(NOE )=61.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15887.549 E(kin)=2664.814 temperature=153.187 | | Etotal =-18552.362 grad(E)=19.770 E(BOND)=1316.277 E(ANGL)=855.967 | | E(DIHE)=2846.965 E(IMPR)=192.631 E(VDW )=1382.751 E(ELEC)=-25221.425 | | E(HARM)=0.000 E(CDIH)=9.674 E(NCS )=0.000 E(NOE )=64.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.841 E(kin)=31.404 temperature=1.805 | | Etotal =126.063 grad(E)=0.301 E(BOND)=32.507 E(ANGL)=25.036 | | E(DIHE)=6.770 E(IMPR)=8.156 E(VDW )=34.211 E(ELEC)=115.967 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=6.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16127.552 E(kin)=2625.077 temperature=150.902 | | Etotal =-18752.628 grad(E)=19.168 E(BOND)=1310.338 E(ANGL)=776.990 | | E(DIHE)=2859.516 E(IMPR)=181.441 E(VDW )=1386.606 E(ELEC)=-25348.714 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=70.766 | | 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)=-16107.970 E(kin)=2616.079 temperature=150.385 | | Etotal =-18724.050 grad(E)=19.375 E(BOND)=1294.058 E(ANGL)=820.967 | | E(DIHE)=2851.132 E(IMPR)=185.810 E(VDW )=1425.458 E(ELEC)=-25374.110 | | E(HARM)=0.000 E(CDIH)=9.212 E(NCS )=0.000 E(NOE )=63.424 | | 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)=20.913 E(kin)=22.275 temperature=1.280 | | Etotal =27.573 grad(E)=0.170 E(BOND)=23.810 E(ANGL)=15.388 | | E(DIHE)=5.374 E(IMPR)=8.825 E(VDW )=25.522 E(ELEC)=25.056 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=5.539 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15997.759 E(kin)=2640.447 temperature=151.786 | | Etotal =-18638.206 grad(E)=19.572 E(BOND)=1305.167 E(ANGL)=838.467 | | E(DIHE)=2849.048 E(IMPR)=189.220 E(VDW )=1404.104 E(ELEC)=-25297.768 | | E(HARM)=0.000 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=64.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.223 E(kin)=36.537 temperature=2.100 | | Etotal =125.281 grad(E)=0.315 E(BOND)=30.582 E(ANGL)=27.167 | | E(DIHE)=6.457 E(IMPR)=9.156 E(VDW )=36.971 E(ELEC)=113.429 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=5.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16126.799 E(kin)=2621.369 temperature=150.689 | | Etotal =-18748.168 grad(E)=19.256 E(BOND)=1278.906 E(ANGL)=797.992 | | E(DIHE)=2846.574 E(IMPR)=189.192 E(VDW )=1397.843 E(ELEC)=-25336.509 | | E(HARM)=0.000 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=69.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16142.086 E(kin)=2609.152 temperature=149.987 | | Etotal =-18751.238 grad(E)=19.320 E(BOND)=1287.939 E(ANGL)=799.534 | | E(DIHE)=2854.026 E(IMPR)=180.940 E(VDW )=1417.574 E(ELEC)=-25367.279 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=66.673 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.123 E(kin)=20.211 temperature=1.162 | | Etotal =21.892 grad(E)=0.186 E(BOND)=24.500 E(ANGL)=16.590 | | E(DIHE)=3.590 E(IMPR)=5.268 E(VDW )=26.220 E(ELEC)=35.750 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=4.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16045.868 E(kin)=2630.015 temperature=151.186 | | Etotal =-18675.883 grad(E)=19.488 E(BOND)=1299.425 E(ANGL)=825.489 | | E(DIHE)=2850.707 E(IMPR)=186.460 E(VDW )=1408.594 E(ELEC)=-25320.938 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=64.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.384 E(kin)=35.267 temperature=2.027 | | Etotal =116.028 grad(E)=0.303 E(BOND)=29.825 E(ANGL)=30.342 | | E(DIHE)=6.132 E(IMPR)=8.965 E(VDW )=34.361 E(ELEC)=100.385 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=5.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16153.673 E(kin)=2589.730 temperature=148.870 | | Etotal =-18743.402 grad(E)=19.596 E(BOND)=1322.708 E(ANGL)=826.788 | | E(DIHE)=2852.094 E(IMPR)=190.962 E(VDW )=1456.329 E(ELEC)=-25468.054 | | E(HARM)=0.000 E(CDIH)=12.662 E(NCS )=0.000 E(NOE )=63.108 | | 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)=-16156.199 E(kin)=2612.739 temperature=150.193 | | Etotal =-18768.938 grad(E)=19.277 E(BOND)=1283.974 E(ANGL)=810.352 | | E(DIHE)=2848.104 E(IMPR)=179.873 E(VDW )=1411.537 E(ELEC)=-25371.691 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=58.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.664 E(kin)=23.044 temperature=1.325 | | Etotal =28.744 grad(E)=0.229 E(BOND)=23.721 E(ANGL)=18.345 | | E(DIHE)=5.101 E(IMPR)=8.147 E(VDW )=25.523 E(ELEC)=47.084 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16073.451 E(kin)=2625.696 temperature=150.938 | | Etotal =-18699.147 grad(E)=19.436 E(BOND)=1295.562 E(ANGL)=821.705 | | E(DIHE)=2850.057 E(IMPR)=184.814 E(VDW )=1409.330 E(ELEC)=-25333.626 | | E(HARM)=0.000 E(CDIH)=9.548 E(NCS )=0.000 E(NOE )=63.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.074 E(kin)=33.489 temperature=1.925 | | Etotal =109.211 grad(E)=0.300 E(BOND)=29.199 E(ANGL)=28.593 | | E(DIHE)=5.998 E(IMPR)=9.220 E(VDW )=32.404 E(ELEC)=92.710 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=6.058 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.03814 0.00316 0.01426 ang. mom. [amu A/ps] :-235472.17479 -22508.05779-143593.65757 kin. ener. [Kcal/mol] : 0.58161 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16541.905 E(kin)=2166.752 temperature=124.556 | | Etotal =-18708.657 grad(E)=19.763 E(BOND)=1322.708 E(ANGL)=856.107 | | E(DIHE)=2852.094 E(IMPR)=196.389 E(VDW )=1456.329 E(ELEC)=-25468.054 | | E(HARM)=0.000 E(CDIH)=12.662 E(NCS )=0.000 E(NOE )=63.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17061.723 E(kin)=2182.231 temperature=125.445 | | Etotal =-19243.953 grad(E)=18.153 E(BOND)=1212.593 E(ANGL)=695.414 | | E(DIHE)=2843.130 E(IMPR)=166.693 E(VDW )=1494.495 E(ELEC)=-25736.959 | | E(HARM)=0.000 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=71.421 | | 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)=-16857.869 E(kin)=2237.922 temperature=128.647 | | Etotal =-19095.790 grad(E)=18.433 E(BOND)=1218.806 E(ANGL)=747.530 | | E(DIHE)=2842.378 E(IMPR)=167.869 E(VDW )=1446.294 E(ELEC)=-25592.533 | | E(HARM)=0.000 E(CDIH)=10.197 E(NCS )=0.000 E(NOE )=63.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.975 E(kin)=31.370 temperature=1.803 | | Etotal =142.515 grad(E)=0.385 E(BOND)=27.053 E(ANGL)=38.855 | | E(DIHE)=5.703 E(IMPR)=7.441 E(VDW )=19.310 E(ELEC)=85.130 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=3.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17121.609 E(kin)=2199.174 temperature=126.419 | | Etotal =-19320.783 grad(E)=17.617 E(BOND)=1215.709 E(ANGL)=702.052 | | E(DIHE)=2846.190 E(IMPR)=148.603 E(VDW )=1506.776 E(ELEC)=-25816.782 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=68.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17083.394 E(kin)=2181.424 temperature=125.399 | | Etotal =-19264.818 grad(E)=17.983 E(BOND)=1204.888 E(ANGL)=711.725 | | E(DIHE)=2844.187 E(IMPR)=159.644 E(VDW )=1532.758 E(ELEC)=-25791.273 | | E(HARM)=0.000 E(CDIH)=9.440 E(NCS )=0.000 E(NOE )=63.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.287 E(kin)=12.967 temperature=0.745 | | Etotal =25.855 grad(E)=0.165 E(BOND)=21.062 E(ANGL)=11.579 | | E(DIHE)=2.592 E(IMPR)=5.442 E(VDW )=17.339 E(ELEC)=36.988 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=3.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16970.631 E(kin)=2209.673 temperature=127.023 | | Etotal =-19180.304 grad(E)=18.208 E(BOND)=1211.847 E(ANGL)=729.627 | | E(DIHE)=2843.282 E(IMPR)=163.756 E(VDW )=1489.526 E(ELEC)=-25691.903 | | E(HARM)=0.000 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=63.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.818 E(kin)=37.069 temperature=2.131 | | Etotal =132.786 grad(E)=0.372 E(BOND)=25.222 E(ANGL)=33.799 | | E(DIHE)=4.521 E(IMPR)=7.708 E(VDW )=46.966 E(ELEC)=119.088 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=3.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17153.625 E(kin)=2176.069 temperature=125.091 | | Etotal =-19329.693 grad(E)=17.812 E(BOND)=1230.858 E(ANGL)=703.856 | | E(DIHE)=2844.795 E(IMPR)=169.564 E(VDW )=1549.303 E(ELEC)=-25898.397 | | E(HARM)=0.000 E(CDIH)=9.473 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17140.077 E(kin)=2178.282 temperature=125.218 | | Etotal =-19318.358 grad(E)=17.830 E(BOND)=1198.648 E(ANGL)=715.306 | | E(DIHE)=2844.435 E(IMPR)=162.074 E(VDW )=1520.739 E(ELEC)=-25829.945 | | E(HARM)=0.000 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=61.653 | | 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)=10.505 E(kin)=12.353 temperature=0.710 | | Etotal =15.124 grad(E)=0.136 E(BOND)=20.878 E(ANGL)=10.768 | | E(DIHE)=5.204 E(IMPR)=6.631 E(VDW )=11.608 E(ELEC)=30.827 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=4.508 | | 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)=-17027.113 E(kin)=2199.209 temperature=126.421 | | Etotal =-19226.322 grad(E)=18.082 E(BOND)=1207.447 E(ANGL)=724.854 | | E(DIHE)=2843.666 E(IMPR)=163.196 E(VDW )=1499.931 E(ELEC)=-25737.917 | | E(HARM)=0.000 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=63.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.211 E(kin)=34.437 temperature=1.980 | | Etotal =126.753 grad(E)=0.361 E(BOND)=24.660 E(ANGL)=29.083 | | E(DIHE)=4.790 E(IMPR)=7.409 E(VDW )=41.617 E(ELEC)=118.347 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=4.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17146.134 E(kin)=2183.495 temperature=125.518 | | Etotal =-19329.629 grad(E)=17.730 E(BOND)=1208.512 E(ANGL)=737.299 | | E(DIHE)=2845.333 E(IMPR)=156.770 E(VDW )=1488.625 E(ELEC)=-25831.987 | | E(HARM)=0.000 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=57.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17148.580 E(kin)=2173.641 temperature=124.952 | | Etotal =-19322.221 grad(E)=17.797 E(BOND)=1194.385 E(ANGL)=724.957 | | E(DIHE)=2840.934 E(IMPR)=162.352 E(VDW )=1525.388 E(ELEC)=-25842.886 | | E(HARM)=0.000 E(CDIH)=8.115 E(NCS )=0.000 E(NOE )=64.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.117 E(kin)=9.664 temperature=0.556 | | Etotal =10.460 grad(E)=0.118 E(BOND)=21.389 E(ANGL)=12.976 | | E(DIHE)=3.489 E(IMPR)=5.087 E(VDW )=27.503 E(ELEC)=32.453 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17057.480 E(kin)=2192.817 temperature=126.054 | | Etotal =-19250.297 grad(E)=18.011 E(BOND)=1204.181 E(ANGL)=724.880 | | E(DIHE)=2842.983 E(IMPR)=162.985 E(VDW )=1506.295 E(ELEC)=-25764.159 | | E(HARM)=0.000 E(CDIH)=9.121 E(NCS )=0.000 E(NOE )=63.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.363 E(kin)=32.177 temperature=1.850 | | Etotal =117.480 grad(E)=0.341 E(BOND)=24.545 E(ANGL)=26.009 | | E(DIHE)=4.653 E(IMPR)=6.912 E(VDW )=40.120 E(ELEC)=113.286 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=4.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.00118 -0.00517 0.01401 ang. mom. [amu A/ps] : -67116.88428-161138.44491 13420.64175 kin. ener. [Kcal/mol] : 0.07821 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17561.316 E(kin)=1743.406 temperature=100.220 | | Etotal =-19304.722 grad(E)=17.856 E(BOND)=1208.512 E(ANGL)=762.206 | | E(DIHE)=2845.333 E(IMPR)=156.770 E(VDW )=1488.625 E(ELEC)=-25831.987 | | E(HARM)=0.000 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=57.394 | | 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 812311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18024.398 E(kin)=1747.515 temperature=100.456 | | Etotal =-19771.913 grad(E)=16.070 E(BOND)=1142.424 E(ANGL)=608.838 | | E(DIHE)=2834.575 E(IMPR)=148.820 E(VDW )=1531.133 E(ELEC)=-26112.673 | | E(HARM)=0.000 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=64.124 | | 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)=-17843.358 E(kin)=1795.472 temperature=103.213 | | Etotal =-19638.830 grad(E)=16.567 E(BOND)=1119.660 E(ANGL)=648.177 | | E(DIHE)=2843.261 E(IMPR)=150.299 E(VDW )=1502.969 E(ELEC)=-25975.529 | | E(HARM)=0.000 E(CDIH)=8.776 E(NCS )=0.000 E(NOE )=63.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.477 E(kin)=28.739 temperature=1.652 | | Etotal =119.183 grad(E)=0.370 E(BOND)=26.338 E(ANGL)=23.359 | | E(DIHE)=4.824 E(IMPR)=6.207 E(VDW )=11.049 E(ELEC)=91.029 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=2.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18068.015 E(kin)=1738.566 temperature=99.941 | | Etotal =-19806.581 grad(E)=16.024 E(BOND)=1099.613 E(ANGL)=618.052 | | E(DIHE)=2837.627 E(IMPR)=136.574 E(VDW )=1607.460 E(ELEC)=-26181.373 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=66.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18051.959 E(kin)=1744.757 temperature=100.297 | | Etotal =-19796.716 grad(E)=16.095 E(BOND)=1100.714 E(ANGL)=621.566 | | E(DIHE)=2834.100 E(IMPR)=139.397 E(VDW )=1588.117 E(ELEC)=-26151.461 | | E(HARM)=0.000 E(CDIH)=8.694 E(NCS )=0.000 E(NOE )=62.157 | | 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)=17.369 E(kin)=15.576 temperature=0.895 | | Etotal =20.989 grad(E)=0.164 E(BOND)=23.493 E(ANGL)=12.901 | | E(DIHE)=2.595 E(IMPR)=6.362 E(VDW )=27.451 E(ELEC)=42.947 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=3.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17947.658 E(kin)=1770.115 temperature=101.755 | | Etotal =-19717.773 grad(E)=16.331 E(BOND)=1110.187 E(ANGL)=634.871 | | E(DIHE)=2838.681 E(IMPR)=144.848 E(VDW )=1545.543 E(ELEC)=-26063.495 | | E(HARM)=0.000 E(CDIH)=8.735 E(NCS )=0.000 E(NOE )=62.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.556 E(kin)=34.312 temperature=1.972 | | Etotal =116.424 grad(E)=0.371 E(BOND)=26.694 E(ANGL)=23.089 | | E(DIHE)=5.999 E(IMPR)=8.320 E(VDW )=47.438 E(ELEC)=113.152 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=3.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18090.220 E(kin)=1755.483 temperature=100.914 | | Etotal =-19845.703 grad(E)=15.913 E(BOND)=1072.256 E(ANGL)=590.636 | | E(DIHE)=2844.542 E(IMPR)=139.077 E(VDW )=1592.758 E(ELEC)=-26156.094 | | E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=61.327 | | 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)=-18093.088 E(kin)=1742.800 temperature=100.185 | | Etotal =-19835.888 grad(E)=16.014 E(BOND)=1091.471 E(ANGL)=611.168 | | E(DIHE)=2836.495 E(IMPR)=137.390 E(VDW )=1589.125 E(ELEC)=-26172.293 | | E(HARM)=0.000 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=61.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.479 E(kin)=13.812 temperature=0.794 | | Etotal =14.927 grad(E)=0.112 E(BOND)=25.323 E(ANGL)=14.832 | | E(DIHE)=3.963 E(IMPR)=4.428 E(VDW )=21.493 E(ELEC)=24.496 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=4.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17996.135 E(kin)=1761.010 temperature=101.231 | | Etotal =-19757.145 grad(E)=16.225 E(BOND)=1103.948 E(ANGL)=626.970 | | E(DIHE)=2837.952 E(IMPR)=142.362 E(VDW )=1560.070 E(ELEC)=-26099.761 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=62.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.685 E(kin)=31.847 temperature=1.831 | | Etotal =110.503 grad(E)=0.344 E(BOND)=27.688 E(ANGL)=23.528 | | E(DIHE)=5.503 E(IMPR)=8.065 E(VDW )=45.567 E(ELEC)=106.612 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=3.617 | | 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 814547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18065.899 E(kin)=1751.500 temperature=100.685 | | Etotal =-19817.399 grad(E)=16.090 E(BOND)=1091.146 E(ANGL)=619.452 | | E(DIHE)=2841.134 E(IMPR)=133.683 E(VDW )=1542.759 E(ELEC)=-26121.415 | | E(HARM)=0.000 E(CDIH)=9.850 E(NCS )=0.000 E(NOE )=65.991 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18084.544 E(kin)=1736.597 temperature=99.828 | | Etotal =-19821.142 grad(E)=16.048 E(BOND)=1091.166 E(ANGL)=609.224 | | E(DIHE)=2842.424 E(IMPR)=136.102 E(VDW )=1544.478 E(ELEC)=-26116.736 | | E(HARM)=0.000 E(CDIH)=10.008 E(NCS )=0.000 E(NOE )=62.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.308 E(kin)=9.635 temperature=0.554 | | Etotal =12.331 grad(E)=0.086 E(BOND)=26.901 E(ANGL)=13.871 | | E(DIHE)=3.275 E(IMPR)=4.159 E(VDW )=12.426 E(ELEC)=20.914 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=3.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18018.237 E(kin)=1754.907 temperature=100.881 | | Etotal =-19773.144 grad(E)=16.181 E(BOND)=1100.753 E(ANGL)=622.534 | | E(DIHE)=2839.070 E(IMPR)=140.797 E(VDW )=1556.172 E(ELEC)=-26104.005 | | E(HARM)=0.000 E(CDIH)=9.136 E(NCS )=0.000 E(NOE )=62.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.463 E(kin)=29.927 temperature=1.720 | | Etotal =99.821 grad(E)=0.311 E(BOND)=28.045 E(ANGL)=22.855 | | E(DIHE)=5.399 E(IMPR)=7.775 E(VDW )=40.515 E(ELEC)=93.209 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=3.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : -0.00284 -0.00334 -0.00561 ang. mom. [amu A/ps] : -1052.05860-102112.34766 -8382.18436 kin. ener. [Kcal/mol] : 0.01770 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18513.450 E(kin)=1303.949 temperature=74.957 | | Etotal =-19817.399 grad(E)=16.090 E(BOND)=1091.146 E(ANGL)=619.452 | | E(DIHE)=2841.134 E(IMPR)=133.683 E(VDW )=1542.759 E(ELEC)=-26121.415 | | E(HARM)=0.000 E(CDIH)=9.850 E(NCS )=0.000 E(NOE )=65.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 815427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18978.120 E(kin)=1324.381 temperature=76.132 | | Etotal =-20302.501 grad(E)=14.074 E(BOND)=988.114 E(ANGL)=500.507 | | E(DIHE)=2838.856 E(IMPR)=114.245 E(VDW )=1610.499 E(ELEC)=-26425.915 | | E(HARM)=0.000 E(CDIH)=10.007 E(NCS )=0.000 E(NOE )=61.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18802.837 E(kin)=1361.375 temperature=78.259 | | Etotal =-20164.212 grad(E)=14.487 E(BOND)=1008.250 E(ANGL)=538.918 | | E(DIHE)=2836.814 E(IMPR)=123.791 E(VDW )=1529.299 E(ELEC)=-26271.388 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=60.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.596 E(kin)=29.552 temperature=1.699 | | Etotal =119.573 grad(E)=0.449 E(BOND)=20.173 E(ANGL)=25.325 | | E(DIHE)=3.132 E(IMPR)=4.123 E(VDW )=32.440 E(ELEC)=102.587 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=1.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19052.275 E(kin)=1309.840 temperature=75.296 | | Etotal =-20362.115 grad(E)=13.711 E(BOND)=990.412 E(ANGL)=510.253 | | E(DIHE)=2834.741 E(IMPR)=116.134 E(VDW )=1684.346 E(ELEC)=-26565.473 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=60.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19022.210 E(kin)=1313.018 temperature=75.479 | | Etotal =-20335.228 grad(E)=13.924 E(BOND)=991.920 E(ANGL)=514.355 | | E(DIHE)=2834.765 E(IMPR)=119.449 E(VDW )=1642.745 E(ELEC)=-26507.742 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=60.943 | | 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)=21.963 E(kin)=9.739 temperature=0.560 | | Etotal =21.723 grad(E)=0.147 E(BOND)=12.608 E(ANGL)=10.172 | | E(DIHE)=3.794 E(IMPR)=4.080 E(VDW )=16.551 E(ELEC)=41.474 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=3.784 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18912.524 E(kin)=1337.197 temperature=76.869 | | Etotal =-20249.720 grad(E)=14.206 E(BOND)=1000.085 E(ANGL)=526.636 | | E(DIHE)=2835.789 E(IMPR)=121.620 E(VDW )=1586.022 E(ELEC)=-26389.565 | | E(HARM)=0.000 E(CDIH)=8.894 E(NCS )=0.000 E(NOE )=60.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.797 E(kin)=32.691 temperature=1.879 | | Etotal =121.229 grad(E)=0.437 E(BOND)=18.698 E(ANGL)=22.875 | | E(DIHE)=3.626 E(IMPR)=4.641 E(VDW )=62.295 E(ELEC)=141.732 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=2.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19056.640 E(kin)=1311.413 temperature=75.386 | | Etotal =-20368.052 grad(E)=13.819 E(BOND)=1000.858 E(ANGL)=522.212 | | E(DIHE)=2833.962 E(IMPR)=118.790 E(VDW )=1664.797 E(ELEC)=-26578.622 | | E(HARM)=0.000 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=61.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19057.307 E(kin)=1305.432 temperature=75.043 | | Etotal =-20362.739 grad(E)=13.839 E(BOND)=994.208 E(ANGL)=517.000 | | E(DIHE)=2830.596 E(IMPR)=116.178 E(VDW )=1676.405 E(ELEC)=-26565.494 | | E(HARM)=0.000 E(CDIH)=7.809 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.938 E(kin)=10.190 temperature=0.586 | | Etotal =11.417 grad(E)=0.169 E(BOND)=12.031 E(ANGL)=8.574 | | E(DIHE)=3.218 E(IMPR)=3.827 E(VDW )=11.526 E(ELEC)=23.319 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=2.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18960.785 E(kin)=1326.608 temperature=76.260 | | Etotal =-20287.393 grad(E)=14.084 E(BOND)=998.126 E(ANGL)=523.424 | | E(DIHE)=2834.058 E(IMPR)=119.806 E(VDW )=1616.150 E(ELEC)=-26448.208 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=60.718 | | 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)=140.105 E(kin)=31.165 temperature=1.792 | | Etotal =112.604 grad(E)=0.408 E(BOND)=17.000 E(ANGL)=19.849 | | E(DIHE)=4.268 E(IMPR)=5.081 E(VDW )=66.684 E(ELEC)=143.007 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=2.841 | | 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 820035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19036.714 E(kin)=1291.262 temperature=74.228 | | Etotal =-20327.976 grad(E)=14.047 E(BOND)=1007.591 E(ANGL)=535.855 | | E(DIHE)=2837.026 E(IMPR)=121.746 E(VDW )=1655.049 E(ELEC)=-26557.816 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=65.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19046.557 E(kin)=1302.095 temperature=74.851 | | Etotal =-20348.652 grad(E)=13.860 E(BOND)=991.958 E(ANGL)=521.574 | | E(DIHE)=2833.105 E(IMPR)=121.774 E(VDW )=1647.083 E(ELEC)=-26534.360 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=63.442 | | 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)=5.864 E(kin)=8.280 temperature=0.476 | | Etotal =9.876 grad(E)=0.128 E(BOND)=11.854 E(ANGL)=10.427 | | E(DIHE)=2.930 E(IMPR)=4.381 E(VDW )=12.412 E(ELEC)=20.571 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=1.541 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18982.228 E(kin)=1320.480 temperature=75.908 | | Etotal =-20302.708 grad(E)=14.028 E(BOND)=996.584 E(ANGL)=522.962 | | E(DIHE)=2833.820 E(IMPR)=120.298 E(VDW )=1623.883 E(ELEC)=-26469.746 | | E(HARM)=0.000 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=61.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.926 E(kin)=29.296 temperature=1.684 | | Etotal =101.182 grad(E)=0.372 E(BOND)=16.094 E(ANGL)=17.981 | | E(DIHE)=3.997 E(IMPR)=4.989 E(VDW )=59.607 E(ELEC)=129.753 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=2.835 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00182 0.00742 0.00900 ang. mom. [amu A/ps] : -45394.85710 -3133.99773 113346.92687 kin. ener. [Kcal/mol] : 0.04859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19465.880 E(kin)=862.096 temperature=49.557 | | Etotal =-20327.976 grad(E)=14.047 E(BOND)=1007.591 E(ANGL)=535.855 | | E(DIHE)=2837.026 E(IMPR)=121.746 E(VDW )=1655.049 E(ELEC)=-26557.816 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=65.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19930.969 E(kin)=893.744 temperature=51.377 | | Etotal =-20824.712 grad(E)=11.208 E(BOND)=883.946 E(ANGL)=428.345 | | E(DIHE)=2824.668 E(IMPR)=99.668 E(VDW )=1673.581 E(ELEC)=-26803.250 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=62.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19759.433 E(kin)=926.573 temperature=53.264 | | Etotal =-20686.006 grad(E)=11.823 E(BOND)=904.388 E(ANGL)=448.268 | | E(DIHE)=2827.683 E(IMPR)=104.593 E(VDW )=1628.238 E(ELEC)=-26667.445 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=61.749 | | 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)=142.688 E(kin)=32.316 temperature=1.858 | | Etotal =118.938 grad(E)=0.571 E(BOND)=25.863 E(ANGL)=22.397 | | E(DIHE)=5.025 E(IMPR)=6.212 E(VDW )=24.928 E(ELEC)=88.678 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=1.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19990.277 E(kin)=873.319 temperature=50.203 | | Etotal =-20863.596 grad(E)=10.884 E(BOND)=886.874 E(ANGL)=405.641 | | E(DIHE)=2828.792 E(IMPR)=95.984 E(VDW )=1758.886 E(ELEC)=-26909.015 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=61.892 | | 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)=-19966.721 E(kin)=876.187 temperature=50.368 | | Etotal =-20842.908 grad(E)=11.210 E(BOND)=889.774 E(ANGL)=425.567 | | E(DIHE)=2826.856 E(IMPR)=95.893 E(VDW )=1725.676 E(ELEC)=-26873.350 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=59.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.263 E(kin)=13.495 temperature=0.776 | | Etotal =21.331 grad(E)=0.316 E(BOND)=20.589 E(ANGL)=12.401 | | E(DIHE)=2.948 E(IMPR)=3.050 E(VDW )=25.243 E(ELEC)=49.622 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19863.077 E(kin)=901.380 temperature=51.816 | | Etotal =-20764.457 grad(E)=11.517 E(BOND)=897.081 E(ANGL)=436.918 | | E(DIHE)=2827.270 E(IMPR)=100.243 E(VDW )=1676.957 E(ELEC)=-26770.398 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=60.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.220 E(kin)=35.326 temperature=2.031 | | Etotal =115.996 grad(E)=0.554 E(BOND)=24.491 E(ANGL)=21.367 | | E(DIHE)=4.140 E(IMPR)=6.547 E(VDW )=54.798 E(ELEC)=125.548 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=1.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19999.552 E(kin)=875.454 temperature=50.325 | | Etotal =-20875.006 grad(E)=11.018 E(BOND)=868.701 E(ANGL)=398.780 | | E(DIHE)=2836.071 E(IMPR)=87.764 E(VDW )=1682.776 E(ELEC)=-26816.742 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=59.296 | | 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)=-19992.630 E(kin)=871.263 temperature=50.084 | | Etotal =-20863.892 grad(E)=11.134 E(BOND)=888.087 E(ANGL)=416.034 | | E(DIHE)=2832.176 E(IMPR)=94.349 E(VDW )=1736.239 E(ELEC)=-26900.095 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=60.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.703 E(kin)=9.132 temperature=0.525 | | Etotal =10.159 grad(E)=0.214 E(BOND)=18.544 E(ANGL)=10.918 | | E(DIHE)=3.549 E(IMPR)=2.832 E(VDW )=18.349 E(ELEC)=25.918 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=1.656 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19906.261 E(kin)=891.341 temperature=51.239 | | Etotal =-20797.602 grad(E)=11.389 E(BOND)=894.083 E(ANGL)=429.956 | | E(DIHE)=2828.905 E(IMPR)=98.278 E(VDW )=1696.718 E(ELEC)=-26813.630 | | E(HARM)=0.000 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=60.494 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.392 E(kin)=32.578 temperature=1.873 | | Etotal =105.838 grad(E)=0.502 E(BOND)=23.075 E(ANGL)=21.000 | | E(DIHE)=4.580 E(IMPR)=6.243 E(VDW )=53.806 E(ELEC)=120.292 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=1.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19966.178 E(kin)=852.686 temperature=49.017 | | Etotal =-20818.865 grad(E)=11.472 E(BOND)=877.714 E(ANGL)=440.009 | | E(DIHE)=2838.155 E(IMPR)=98.356 E(VDW )=1647.013 E(ELEC)=-26789.693 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=59.654 | | 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)=-19984.942 E(kin)=865.593 temperature=49.759 | | Etotal =-20850.535 grad(E)=11.157 E(BOND)=881.187 E(ANGL)=419.192 | | E(DIHE)=2836.877 E(IMPR)=97.064 E(VDW )=1648.699 E(ELEC)=-26800.603 | | E(HARM)=0.000 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=58.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.819 E(kin)=6.814 temperature=0.392 | | Etotal =12.819 grad(E)=0.154 E(BOND)=17.455 E(ANGL)=10.408 | | E(DIHE)=1.491 E(IMPR)=3.768 E(VDW )=14.794 E(ELEC)=20.384 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=1.615 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19925.931 E(kin)=884.904 temperature=50.869 | | Etotal =-20810.835 grad(E)=11.331 E(BOND)=890.859 E(ANGL)=427.265 | | E(DIHE)=2830.898 E(IMPR)=97.975 E(VDW )=1684.713 E(ELEC)=-26810.373 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=59.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.540 E(kin)=30.527 temperature=1.755 | | Etotal =94.698 grad(E)=0.453 E(BOND)=22.510 E(ANGL)=19.483 | | E(DIHE)=5.311 E(IMPR)=5.749 E(VDW )=51.559 E(ELEC)=104.825 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 SELRPN: 979 atoms have been selected out of 5836 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 SELRPN: 5836 atoms have been selected out of 5836 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 SELRPN: 10 atoms have been selected out of 5836 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 SELRPN: 7 atoms have been selected out of 5836 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 SELRPN: 12 atoms have been selected out of 5836 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 SELRPN: 5 atoms have been selected out of 5836 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 119 atoms have been selected out of 5836 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 SELRPN: 124 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5836 atoms have been selected out of 5836 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17508 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00155 0.00259 0.00386 ang. mom. [amu A/ps] : 20504.35688 -22926.99264 76940.27147 kin. ener. [Kcal/mol] : 0.00837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20382.601 E(kin)=436.264 temperature=25.079 | | Etotal =-20818.865 grad(E)=11.472 E(BOND)=877.714 E(ANGL)=440.009 | | E(DIHE)=2838.155 E(IMPR)=98.356 E(VDW )=1647.013 E(ELEC)=-26789.693 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=59.654 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20860.856 E(kin)=454.259 temperature=26.113 | | Etotal =-21315.115 grad(E)=7.966 E(BOND)=773.354 E(ANGL)=326.261 | | E(DIHE)=2831.766 E(IMPR)=74.479 E(VDW )=1687.789 E(ELEC)=-27074.417 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=57.872 | | 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)=-20690.211 E(kin)=493.202 temperature=28.352 | | Etotal =-21183.414 grad(E)=8.659 E(BOND)=797.526 E(ANGL)=348.078 | | E(DIHE)=2833.777 E(IMPR)=81.271 E(VDW )=1636.967 E(ELEC)=-26945.035 | | E(HARM)=0.000 E(CDIH)=7.198 E(NCS )=0.000 E(NOE )=56.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.814 E(kin)=33.722 temperature=1.939 | | Etotal =118.488 grad(E)=0.734 E(BOND)=19.758 E(ANGL)=24.331 | | E(DIHE)=2.815 E(IMPR)=4.360 E(VDW )=19.723 E(ELEC)=83.625 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=1.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20921.567 E(kin)=440.743 temperature=25.336 | | Etotal =-21362.309 grad(E)=7.540 E(BOND)=782.634 E(ANGL)=317.931 | | E(DIHE)=2823.453 E(IMPR)=75.741 E(VDW )=1812.815 E(ELEC)=-27240.003 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=59.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20899.471 E(kin)=441.816 temperature=25.398 | | Etotal =-21341.286 grad(E)=7.793 E(BOND)=785.116 E(ANGL)=324.177 | | E(DIHE)=2827.897 E(IMPR)=74.076 E(VDW )=1773.014 E(ELEC)=-27190.325 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=57.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.466 E(kin)=8.873 temperature=0.510 | | Etotal =16.031 grad(E)=0.264 E(BOND)=9.814 E(ANGL)=6.861 | | E(DIHE)=2.906 E(IMPR)=1.608 E(VDW )=33.689 E(ELEC)=46.415 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20794.841 E(kin)=467.509 temperature=26.875 | | Etotal =-21262.350 grad(E)=8.226 E(BOND)=791.321 E(ANGL)=336.128 | | E(DIHE)=2830.837 E(IMPR)=77.674 E(VDW )=1704.990 E(ELEC)=-27067.680 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=57.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.356 E(kin)=35.610 temperature=2.047 | | Etotal =115.668 grad(E)=0.701 E(BOND)=16.789 E(ANGL)=21.502 | | E(DIHE)=4.102 E(IMPR)=4.873 E(VDW )=73.411 E(ELEC)=140.055 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=1.414 | | 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 825467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20927.753 E(kin)=444.986 temperature=25.580 | | Etotal =-21372.739 grad(E)=7.501 E(BOND)=776.353 E(ANGL)=319.518 | | E(DIHE)=2823.390 E(IMPR)=76.236 E(VDW )=1800.628 E(ELEC)=-27234.351 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=58.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20928.341 E(kin)=435.818 temperature=25.053 | | Etotal =-21364.159 grad(E)=7.673 E(BOND)=783.426 E(ANGL)=322.797 | | E(DIHE)=2824.399 E(IMPR)=74.265 E(VDW )=1812.613 E(ELEC)=-27246.070 | | E(HARM)=0.000 E(CDIH)=6.191 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.593 E(kin)=6.111 temperature=0.351 | | Etotal =6.063 grad(E)=0.164 E(BOND)=8.549 E(ANGL)=5.440 | | E(DIHE)=1.852 E(IMPR)=2.617 E(VDW )=5.991 E(ELEC)=10.138 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=1.151 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20839.341 E(kin)=456.945 temperature=26.267 | | Etotal =-21296.286 grad(E)=8.042 E(BOND)=788.689 E(ANGL)=331.684 | | E(DIHE)=2828.691 E(IMPR)=76.537 E(VDW )=1740.865 E(ELEC)=-27127.143 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=57.575 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.789 E(kin)=32.879 temperature=1.890 | | Etotal =105.996 grad(E)=0.636 E(BOND)=15.037 E(ANGL)=18.910 | | E(DIHE)=4.644 E(IMPR)=4.549 E(VDW )=78.605 E(ELEC)=142.067 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.408 | | 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 827111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20900.930 E(kin)=421.402 temperature=24.224 | | Etotal =-21322.332 grad(E)=8.064 E(BOND)=790.207 E(ANGL)=333.169 | | E(DIHE)=2824.045 E(IMPR)=78.531 E(VDW )=1751.574 E(ELEC)=-27165.741 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=60.359 | | 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)=-20918.632 E(kin)=431.319 temperature=24.794 | | Etotal =-21349.952 grad(E)=7.713 E(BOND)=781.807 E(ANGL)=328.718 | | E(DIHE)=2822.795 E(IMPR)=76.884 E(VDW )=1757.751 E(ELEC)=-27183.801 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=59.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.708 E(kin)=4.809 temperature=0.276 | | Etotal =11.269 grad(E)=0.136 E(BOND)=7.334 E(ANGL)=4.394 | | E(DIHE)=1.539 E(IMPR)=1.943 E(VDW )=20.052 E(ELEC)=30.475 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=0.955 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20859.164 E(kin)=450.539 temperature=25.899 | | Etotal =-21309.703 grad(E)=7.959 E(BOND)=786.968 E(ANGL)=330.943 | | E(DIHE)=2827.217 E(IMPR)=76.624 E(VDW )=1745.086 E(ELEC)=-27141.308 | | E(HARM)=0.000 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=58.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.583 E(kin)=30.654 temperature=1.762 | | Etotal =94.858 grad(E)=0.573 E(BOND)=13.853 E(ANGL)=16.573 | | E(DIHE)=4.826 E(IMPR)=4.060 E(VDW )=69.195 E(ELEC)=126.378 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=1.565 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.79408 -6.88833 5.40994 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17508 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21322.332 grad(E)=8.064 E(BOND)=790.207 E(ANGL)=333.169 | | E(DIHE)=2824.045 E(IMPR)=78.531 E(VDW )=1751.574 E(ELEC)=-27165.741 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=60.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21330.270 grad(E)=7.814 E(BOND)=786.526 E(ANGL)=329.810 | | E(DIHE)=2823.989 E(IMPR)=77.800 E(VDW )=1751.449 E(ELEC)=-27165.690 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=60.354 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21390.395 grad(E)=5.750 E(BOND)=757.591 E(ANGL)=304.679 | | E(DIHE)=2823.527 E(IMPR)=73.101 E(VDW )=1750.402 E(ELEC)=-27165.232 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=60.310 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21451.596 grad(E)=4.834 E(BOND)=718.597 E(ANGL)=281.872 | | E(DIHE)=2822.700 E(IMPR)=75.885 E(VDW )=1748.404 E(ELEC)=-27164.131 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=60.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21460.020 grad(E)=8.366 E(BOND)=696.935 E(ANGL)=276.941 | | E(DIHE)=2822.938 E(IMPR)=96.041 E(VDW )=1745.820 E(ELEC)=-27163.606 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=60.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21477.129 grad(E)=4.060 E(BOND)=703.922 E(ANGL)=278.093 | | E(DIHE)=2822.810 E(IMPR)=69.994 E(VDW )=1746.921 E(ELEC)=-27163.839 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=60.168 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21504.630 grad(E)=2.526 E(BOND)=691.217 E(ANGL)=270.547 | | E(DIHE)=2822.852 E(IMPR)=64.958 E(VDW )=1745.109 E(ELEC)=-27164.259 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=60.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21515.215 grad(E)=2.838 E(BOND)=686.311 E(ANGL)=266.002 | | E(DIHE)=2822.984 E(IMPR)=65.925 E(VDW )=1743.290 E(ELEC)=-27164.740 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=60.049 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21525.851 grad(E)=3.978 E(BOND)=682.639 E(ANGL)=261.805 | | E(DIHE)=2822.604 E(IMPR)=69.159 E(VDW )=1740.987 E(ELEC)=-27167.926 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=59.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21528.243 grad(E)=2.652 E(BOND)=682.860 E(ANGL)=262.475 | | E(DIHE)=2822.692 E(IMPR)=64.146 E(VDW )=1741.644 E(ELEC)=-27166.968 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=59.963 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21540.925 grad(E)=2.425 E(BOND)=679.560 E(ANGL)=259.588 | | E(DIHE)=2822.806 E(IMPR)=63.793 E(VDW )=1739.310 E(ELEC)=-27170.721 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=59.808 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21541.094 grad(E)=2.717 E(BOND)=679.433 E(ANGL)=259.386 | | E(DIHE)=2822.827 E(IMPR)=64.720 E(VDW )=1739.023 E(ELEC)=-27171.206 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=59.790 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21558.607 grad(E)=1.704 E(BOND)=677.808 E(ANGL)=256.711 | | E(DIHE)=2822.663 E(IMPR)=61.094 E(VDW )=1735.659 E(ELEC)=-27177.041 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=59.525 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21561.262 grad(E)=2.182 E(BOND)=679.281 E(ANGL)=256.646 | | E(DIHE)=2822.615 E(IMPR)=62.232 E(VDW )=1733.909 E(ELEC)=-27180.349 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=59.395 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21576.323 grad(E)=2.188 E(BOND)=679.091 E(ANGL)=253.569 | | E(DIHE)=2822.029 E(IMPR)=62.694 E(VDW )=1730.121 E(ELEC)=-27188.062 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=59.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21576.711 grad(E)=2.567 E(BOND)=679.876 E(ANGL)=253.477 | | E(DIHE)=2821.934 E(IMPR)=63.799 E(VDW )=1729.470 E(ELEC)=-27189.504 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=58.998 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21586.892 grad(E)=4.181 E(BOND)=682.610 E(ANGL)=251.313 | | E(DIHE)=2821.993 E(IMPR)=68.637 E(VDW )=1725.365 E(ELEC)=-27200.789 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=58.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-21588.231 grad(E)=3.050 E(BOND)=681.317 E(ANGL)=251.466 | | E(DIHE)=2821.966 E(IMPR)=64.600 E(VDW )=1726.321 E(ELEC)=-27197.932 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=58.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-21604.161 grad(E)=1.839 E(BOND)=682.095 E(ANGL)=250.310 | | E(DIHE)=2822.214 E(IMPR)=61.327 E(VDW )=1723.591 E(ELEC)=-27207.414 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=58.441 | | 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 =-21606.891 grad(E)=2.301 E(BOND)=684.395 E(ANGL)=251.115 | | E(DIHE)=2822.402 E(IMPR)=62.678 E(VDW )=1722.186 E(ELEC)=-27213.256 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=58.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.402 grad(E)=1.585 E(BOND)=683.588 E(ANGL)=250.711 | | E(DIHE)=2822.115 E(IMPR)=60.625 E(VDW )=1720.437 E(ELEC)=-27222.207 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=58.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21623.654 grad(E)=2.118 E(BOND)=685.371 E(ANGL)=251.546 | | E(DIHE)=2821.995 E(IMPR)=61.910 E(VDW )=1719.678 E(ELEC)=-27227.359 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=57.934 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-21628.334 grad(E)=3.643 E(BOND)=688.914 E(ANGL)=252.041 | | E(DIHE)=2821.738 E(IMPR)=65.719 E(VDW )=1718.461 E(ELEC)=-27238.330 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=57.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21632.155 grad(E)=2.009 E(BOND)=686.094 E(ANGL)=251.067 | | E(DIHE)=2821.817 E(IMPR)=60.858 E(VDW )=1718.814 E(ELEC)=-27233.938 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=57.787 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.667 grad(E)=2.226 E(BOND)=686.771 E(ANGL)=250.257 | | E(DIHE)=2821.742 E(IMPR)=61.400 E(VDW )=1718.311 E(ELEC)=-27239.239 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=57.708 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21638.135 grad(E)=1.683 E(BOND)=686.303 E(ANGL)=250.241 | | E(DIHE)=2821.752 E(IMPR)=60.167 E(VDW )=1718.390 E(ELEC)=-27238.083 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=57.724 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21644.770 grad(E)=1.216 E(BOND)=684.718 E(ANGL)=249.004 | | E(DIHE)=2821.655 E(IMPR)=59.331 E(VDW )=1718.301 E(ELEC)=-27240.799 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=57.715 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-21648.162 grad(E)=1.722 E(BOND)=684.413 E(ANGL)=248.460 | | E(DIHE)=2821.564 E(IMPR)=60.598 E(VDW )=1718.384 E(ELEC)=-27244.558 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=57.716 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-21658.883 grad(E)=1.707 E(BOND)=681.030 E(ANGL)=248.347 | | E(DIHE)=2821.490 E(IMPR)=60.633 E(VDW )=1719.132 E(ELEC)=-27252.481 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=57.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21658.934 grad(E)=1.829 E(BOND)=681.033 E(ANGL)=248.494 | | E(DIHE)=2821.490 E(IMPR)=60.924 E(VDW )=1719.219 E(ELEC)=-27253.064 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=57.724 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21656.234 grad(E)=4.554 E(BOND)=680.949 E(ANGL)=249.722 | | E(DIHE)=2820.985 E(IMPR)=69.651 E(VDW )=1720.997 E(ELEC)=-27261.687 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=57.704 | | 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= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.720 grad(E)=1.751 E(BOND)=680.035 E(ANGL)=248.490 | | E(DIHE)=2821.250 E(IMPR)=60.491 E(VDW )=1719.894 E(ELEC)=-27256.909 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=57.707 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.090 grad(E)=1.176 E(BOND)=679.491 E(ANGL)=248.228 | | E(DIHE)=2821.159 E(IMPR)=58.873 E(VDW )=1720.662 E(ELEC)=-27260.558 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=57.658 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.367 grad(E)=1.427 E(BOND)=679.712 E(ANGL)=248.369 | | E(DIHE)=2821.140 E(IMPR)=59.023 E(VDW )=1720.910 E(ELEC)=-27261.593 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=57.646 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.720 grad(E)=1.480 E(BOND)=679.314 E(ANGL)=247.862 | | E(DIHE)=2821.252 E(IMPR)=58.587 E(VDW )=1721.793 E(ELEC)=-27265.423 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=57.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21673.838 grad(E)=1.744 E(BOND)=679.347 E(ANGL)=247.842 | | E(DIHE)=2821.277 E(IMPR)=59.013 E(VDW )=1721.979 E(ELEC)=-27266.163 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=57.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21680.097 grad(E)=1.145 E(BOND)=679.433 E(ANGL)=247.400 | | E(DIHE)=2821.192 E(IMPR)=57.800 E(VDW )=1723.293 E(ELEC)=-27271.901 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=57.499 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21681.291 grad(E)=1.512 E(BOND)=680.353 E(ANGL)=247.713 | | E(DIHE)=2821.158 E(IMPR)=58.315 E(VDW )=1724.276 E(ELEC)=-27275.709 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=57.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21687.021 grad(E)=1.728 E(BOND)=681.916 E(ANGL)=247.428 | | E(DIHE)=2820.883 E(IMPR)=59.078 E(VDW )=1726.412 E(ELEC)=-27285.540 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=57.489 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21687.024 grad(E)=1.768 E(BOND)=681.981 E(ANGL)=247.441 | | E(DIHE)=2820.878 E(IMPR)=59.170 E(VDW )=1726.465 E(ELEC)=-27285.766 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=57.490 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21691.224 grad(E)=1.984 E(BOND)=684.662 E(ANGL)=247.482 | | E(DIHE)=2820.510 E(IMPR)=59.915 E(VDW )=1729.268 E(ELEC)=-27296.189 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=57.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21691.547 grad(E)=1.522 E(BOND)=683.866 E(ANGL)=247.324 | | E(DIHE)=2820.582 E(IMPR)=58.980 E(VDW )=1728.647 E(ELEC)=-27293.998 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=57.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21696.134 grad(E)=1.030 E(BOND)=684.267 E(ANGL)=246.498 | | E(DIHE)=2820.435 E(IMPR)=58.540 E(VDW )=1730.496 E(ELEC)=-27299.470 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=57.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21696.831 grad(E)=1.365 E(BOND)=684.990 E(ANGL)=246.306 | | E(DIHE)=2820.367 E(IMPR)=59.337 E(VDW )=1731.609 E(ELEC)=-27302.578 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=57.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21701.490 grad(E)=1.338 E(BOND)=685.077 E(ANGL)=245.050 | | E(DIHE)=2820.539 E(IMPR)=59.173 E(VDW )=1734.132 E(ELEC)=-27308.541 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=57.827 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21701.537 grad(E)=1.480 E(BOND)=685.221 E(ANGL)=244.989 | | E(DIHE)=2820.561 E(IMPR)=59.390 E(VDW )=1734.428 E(ELEC)=-27309.203 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=57.842 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.876 grad(E)=2.065 E(BOND)=686.171 E(ANGL)=244.556 | | E(DIHE)=2820.825 E(IMPR)=60.186 E(VDW )=1737.486 E(ELEC)=-27316.259 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=57.963 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21704.668 grad(E)=1.281 E(BOND)=685.602 E(ANGL)=244.542 | | E(DIHE)=2820.731 E(IMPR)=58.804 E(VDW )=1736.431 E(ELEC)=-27313.905 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=57.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.123 grad(E)=0.844 E(BOND)=685.586 E(ANGL)=244.316 | | E(DIHE)=2820.612 E(IMPR)=58.068 E(VDW )=1737.988 E(ELEC)=-27317.902 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=57.934 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21709.142 grad(E)=1.110 E(BOND)=686.288 E(ANGL)=244.575 | | E(DIHE)=2820.522 E(IMPR)=58.228 E(VDW )=1739.476 E(ELEC)=-27321.538 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=57.952 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21713.587 grad(E)=0.895 E(BOND)=685.317 E(ANGL)=244.226 | | E(DIHE)=2820.768 E(IMPR)=57.880 E(VDW )=1741.847 E(ELEC)=-27326.711 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=57.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21714.092 grad(E)=1.207 E(BOND)=685.382 E(ANGL)=244.419 | | E(DIHE)=2820.897 E(IMPR)=58.313 E(VDW )=1743.019 E(ELEC)=-27329.131 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=57.770 | | 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 828330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-21717.595 grad(E)=1.830 E(BOND)=683.292 E(ANGL)=243.642 | | E(DIHE)=2821.271 E(IMPR)=59.280 E(VDW )=1746.782 E(ELEC)=-27334.738 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=57.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-21717.922 grad(E)=1.389 E(BOND)=683.497 E(ANGL)=243.642 | | E(DIHE)=2821.179 E(IMPR)=58.437 E(VDW )=1745.898 E(ELEC)=-27333.474 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=57.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.430 grad(E)=1.986 E(BOND)=682.273 E(ANGL)=243.302 | | E(DIHE)=2821.236 E(IMPR)=59.633 E(VDW )=1748.917 E(ELEC)=-27337.719 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=57.523 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21720.307 grad(E)=1.119 E(BOND)=682.498 E(ANGL)=243.282 | | E(DIHE)=2821.209 E(IMPR)=58.167 E(VDW )=1747.750 E(ELEC)=-27336.120 | | E(HARM)=0.000 E(CDIH)=5.351 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-21722.603 grad(E)=0.738 E(BOND)=682.056 E(ANGL)=243.139 | | E(DIHE)=2821.147 E(IMPR)=57.563 E(VDW )=1748.891 E(ELEC)=-27338.319 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=57.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21723.307 grad(E)=0.971 E(BOND)=682.090 E(ANGL)=243.262 | | E(DIHE)=2821.098 E(IMPR)=57.679 E(VDW )=1750.000 E(ELEC)=-27340.384 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=57.535 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21725.640 grad(E)=1.178 E(BOND)=682.831 E(ANGL)=243.378 | | E(DIHE)=2821.161 E(IMPR)=57.761 E(VDW )=1751.578 E(ELEC)=-27345.125 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=57.523 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21725.642 grad(E)=1.218 E(BOND)=682.874 E(ANGL)=243.393 | | E(DIHE)=2821.163 E(IMPR)=57.812 E(VDW )=1751.635 E(ELEC)=-27345.291 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=57.523 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.230 grad(E)=0.949 E(BOND)=684.075 E(ANGL)=243.459 | | E(DIHE)=2821.164 E(IMPR)=57.445 E(VDW )=1753.316 E(ELEC)=-27350.370 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=57.526 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21728.261 grad(E)=1.054 E(BOND)=684.281 E(ANGL)=243.510 | | E(DIHE)=2821.166 E(IMPR)=57.569 E(VDW )=1753.527 E(ELEC)=-27350.986 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=57.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.963 grad(E)=0.807 E(BOND)=684.502 E(ANGL)=242.806 | | E(DIHE)=2821.248 E(IMPR)=57.282 E(VDW )=1754.848 E(ELEC)=-27354.481 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=57.554 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21731.422 grad(E)=1.131 E(BOND)=684.980 E(ANGL)=242.609 | | E(DIHE)=2821.310 E(IMPR)=57.662 E(VDW )=1755.698 E(ELEC)=-27356.630 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=57.575 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21732.934 grad(E)=1.567 E(BOND)=686.194 E(ANGL)=242.128 | | E(DIHE)=2821.613 E(IMPR)=57.851 E(VDW )=1757.993 E(ELEC)=-27361.945 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=57.613 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21733.499 grad(E)=0.954 E(BOND)=685.582 E(ANGL)=242.166 | | E(DIHE)=2821.505 E(IMPR)=57.063 E(VDW )=1757.183 E(ELEC)=-27360.126 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=57.598 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21735.610 grad(E)=0.663 E(BOND)=685.972 E(ANGL)=241.996 | | E(DIHE)=2821.403 E(IMPR)=56.643 E(VDW )=1758.220 E(ELEC)=-27362.900 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=57.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21736.086 grad(E)=0.913 E(BOND)=686.629 E(ANGL)=242.086 | | E(DIHE)=2821.339 E(IMPR)=56.795 E(VDW )=1759.032 E(ELEC)=-27364.981 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=57.557 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21738.390 grad(E)=1.116 E(BOND)=687.374 E(ANGL)=242.462 | | E(DIHE)=2821.172 E(IMPR)=57.011 E(VDW )=1760.697 E(ELEC)=-27369.903 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=57.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21738.392 grad(E)=1.086 E(BOND)=687.340 E(ANGL)=242.442 | | E(DIHE)=2821.176 E(IMPR)=56.969 E(VDW )=1760.651 E(ELEC)=-27369.771 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=57.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21739.844 grad(E)=1.463 E(BOND)=687.518 E(ANGL)=242.740 | | E(DIHE)=2821.064 E(IMPR)=57.696 E(VDW )=1762.375 E(ELEC)=-27373.966 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=57.360 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21740.075 grad(E)=1.027 E(BOND)=687.368 E(ANGL)=242.591 | | E(DIHE)=2821.092 E(IMPR)=57.068 E(VDW )=1761.897 E(ELEC)=-27372.835 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=57.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21742.091 grad(E)=0.673 E(BOND)=686.685 E(ANGL)=242.419 | | E(DIHE)=2821.015 E(IMPR)=56.829 E(VDW )=1763.084 E(ELEC)=-27374.904 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=57.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21742.352 grad(E)=0.872 E(BOND)=686.531 E(ANGL)=242.460 | | E(DIHE)=2820.986 E(IMPR)=57.112 E(VDW )=1763.715 E(ELEC)=-27375.961 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=57.301 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.534 grad(E)=0.708 E(BOND)=685.276 E(ANGL)=242.171 | | E(DIHE)=2820.817 E(IMPR)=57.008 E(VDW )=1765.173 E(ELEC)=-27377.750 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=57.249 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21744.805 grad(E)=0.967 E(BOND)=684.911 E(ANGL)=242.188 | | E(DIHE)=2820.740 E(IMPR)=57.299 E(VDW )=1765.925 E(ELEC)=-27378.634 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=57.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21745.569 grad(E)=1.721 E(BOND)=684.371 E(ANGL)=242.173 | | E(DIHE)=2820.638 E(IMPR)=58.607 E(VDW )=1768.299 E(ELEC)=-27382.287 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=57.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21746.257 grad(E)=0.939 E(BOND)=684.438 E(ANGL)=242.077 | | E(DIHE)=2820.675 E(IMPR)=57.362 E(VDW )=1767.311 E(ELEC)=-27380.801 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=57.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21748.089 grad(E)=0.589 E(BOND)=684.416 E(ANGL)=242.015 | | E(DIHE)=2820.744 E(IMPR)=56.997 E(VDW )=1768.636 E(ELEC)=-27383.462 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=57.081 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21748.330 grad(E)=0.748 E(BOND)=684.626 E(ANGL)=242.128 | | E(DIHE)=2820.785 E(IMPR)=57.107 E(VDW )=1769.343 E(ELEC)=-27384.835 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=57.042 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21749.947 grad(E)=0.713 E(BOND)=684.751 E(ANGL)=242.182 | | E(DIHE)=2820.697 E(IMPR)=56.659 E(VDW )=1770.706 E(ELEC)=-27387.396 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=56.990 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21750.037 grad(E)=0.897 E(BOND)=684.896 E(ANGL)=242.271 | | E(DIHE)=2820.673 E(IMPR)=56.716 E(VDW )=1771.121 E(ELEC)=-27388.155 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=56.975 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21751.008 grad(E)=1.313 E(BOND)=685.291 E(ANGL)=242.272 | | E(DIHE)=2820.613 E(IMPR)=56.671 E(VDW )=1772.931 E(ELEC)=-27391.213 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=56.951 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21751.229 grad(E)=0.875 E(BOND)=685.080 E(ANGL)=242.215 | | E(DIHE)=2820.629 E(IMPR)=56.337 E(VDW )=1772.377 E(ELEC)=-27390.295 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=56.958 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.810 grad(E)=0.593 E(BOND)=685.085 E(ANGL)=241.987 | | E(DIHE)=2820.576 E(IMPR)=55.865 E(VDW )=1773.604 E(ELEC)=-27392.334 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=56.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21753.127 grad(E)=0.794 E(BOND)=685.311 E(ANGL)=241.978 | | E(DIHE)=2820.548 E(IMPR)=55.897 E(VDW )=1774.476 E(ELEC)=-27393.740 | | E(HARM)=0.000 E(CDIH)=5.423 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21754.911 grad(E)=0.747 E(BOND)=685.867 E(ANGL)=241.698 | | E(DIHE)=2820.366 E(IMPR)=56.085 E(VDW )=1776.397 E(ELEC)=-27397.750 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=57.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21754.943 grad(E)=0.854 E(BOND)=686.019 E(ANGL)=241.697 | | E(DIHE)=2820.341 E(IMPR)=56.234 E(VDW )=1776.700 E(ELEC)=-27398.364 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=57.018 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21755.632 grad(E)=1.420 E(BOND)=686.997 E(ANGL)=241.711 | | E(DIHE)=2820.260 E(IMPR)=57.230 E(VDW )=1779.163 E(ELEC)=-27403.495 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=57.064 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21756.063 grad(E)=0.813 E(BOND)=686.516 E(ANGL)=241.628 | | E(DIHE)=2820.288 E(IMPR)=56.360 E(VDW )=1778.207 E(ELEC)=-27401.534 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=57.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21757.427 grad(E)=0.527 E(BOND)=686.750 E(ANGL)=241.590 | | E(DIHE)=2820.431 E(IMPR)=55.958 E(VDW )=1779.588 E(ELEC)=-27404.255 | | E(HARM)=0.000 E(CDIH)=5.446 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21757.614 grad(E)=0.681 E(BOND)=687.039 E(ANGL)=241.668 | | E(DIHE)=2820.514 E(IMPR)=55.988 E(VDW )=1780.337 E(ELEC)=-27405.700 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=57.078 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21759.003 grad(E)=0.651 E(BOND)=686.818 E(ANGL)=241.209 | | E(DIHE)=2820.498 E(IMPR)=55.883 E(VDW )=1781.871 E(ELEC)=-27407.796 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=57.072 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21759.116 grad(E)=0.859 E(BOND)=686.859 E(ANGL)=241.110 | | E(DIHE)=2820.497 E(IMPR)=56.034 E(VDW )=1782.460 E(ELEC)=-27408.584 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=57.071 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21760.008 grad(E)=1.187 E(BOND)=686.629 E(ANGL)=240.738 | | E(DIHE)=2820.540 E(IMPR)=56.277 E(VDW )=1784.611 E(ELEC)=-27411.235 | | E(HARM)=0.000 E(CDIH)=5.390 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-21760.184 grad(E)=0.808 E(BOND)=686.632 E(ANGL)=240.800 | | E(DIHE)=2820.526 E(IMPR)=55.896 E(VDW )=1783.982 E(ELEC)=-27410.472 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=57.050 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21761.488 grad(E)=0.594 E(BOND)=686.241 E(ANGL)=240.584 | | E(DIHE)=2820.592 E(IMPR)=55.712 E(VDW )=1785.298 E(ELEC)=-27412.304 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=57.021 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.709 grad(E)=0.820 E(BOND)=686.159 E(ANGL)=240.556 | | E(DIHE)=2820.642 E(IMPR)=55.881 E(VDW )=1786.124 E(ELEC)=-27413.427 | | E(HARM)=0.000 E(CDIH)=5.352 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21762.815 grad(E)=0.977 E(BOND)=686.186 E(ANGL)=240.545 | | E(DIHE)=2820.659 E(IMPR)=56.225 E(VDW )=1788.315 E(ELEC)=-27417.091 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=56.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21762.905 grad(E)=0.746 E(BOND)=686.118 E(ANGL)=240.506 | | E(DIHE)=2820.653 E(IMPR)=55.940 E(VDW )=1787.835 E(ELEC)=-27416.303 | | E(HARM)=0.000 E(CDIH)=5.367 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21764.161 grad(E)=0.531 E(BOND)=686.216 E(ANGL)=240.385 | | E(DIHE)=2820.742 E(IMPR)=55.862 E(VDW )=1789.250 E(ELEC)=-27419.011 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=56.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21764.260 grad(E)=0.672 E(BOND)=686.358 E(ANGL)=240.407 | | E(DIHE)=2820.783 E(IMPR)=56.000 E(VDW )=1789.782 E(ELEC)=-27420.007 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=56.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21765.496 grad(E)=0.570 E(BOND)=686.382 E(ANGL)=240.206 | | E(DIHE)=2820.690 E(IMPR)=55.998 E(VDW )=1791.360 E(ELEC)=-27422.596 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=57.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21765.515 grad(E)=0.643 E(BOND)=686.432 E(ANGL)=240.205 | | E(DIHE)=2820.682 E(IMPR)=56.068 E(VDW )=1791.587 E(ELEC)=-27422.960 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=57.035 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21766.639 grad(E)=0.840 E(BOND)=686.231 E(ANGL)=240.023 | | E(DIHE)=2820.759 E(IMPR)=56.012 E(VDW )=1793.314 E(ELEC)=-27425.461 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=57.077 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21766.639 grad(E)=0.821 E(BOND)=686.229 E(ANGL)=240.023 | | E(DIHE)=2820.757 E(IMPR)=55.999 E(VDW )=1793.274 E(ELEC)=-27425.404 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=57.076 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.652 grad(E)=0.730 E(BOND)=686.457 E(ANGL)=240.085 | | E(DIHE)=2820.927 E(IMPR)=55.673 E(VDW )=1794.964 E(ELEC)=-27428.286 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=57.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21767.662 grad(E)=0.660 E(BOND)=686.416 E(ANGL)=240.067 | | E(DIHE)=2820.911 E(IMPR)=55.638 E(VDW )=1794.809 E(ELEC)=-27428.027 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=57.114 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21768.695 grad(E)=0.452 E(BOND)=686.753 E(ANGL)=240.105 | | E(DIHE)=2820.885 E(IMPR)=55.463 E(VDW )=1795.837 E(ELEC)=-27430.305 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=57.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.164 grad(E)=0.589 E(BOND)=687.519 E(ANGL)=240.367 | | E(DIHE)=2820.864 E(IMPR)=55.457 E(VDW )=1797.161 E(ELEC)=-27433.179 | | E(HARM)=0.000 E(CDIH)=5.475 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-21770.422 grad(E)=0.691 E(BOND)=687.989 E(ANGL)=240.162 | | E(DIHE)=2821.008 E(IMPR)=55.606 E(VDW )=1798.951 E(ELEC)=-27436.699 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=57.182 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21770.426 grad(E)=0.729 E(BOND)=688.039 E(ANGL)=240.166 | | E(DIHE)=2821.017 E(IMPR)=55.638 E(VDW )=1799.053 E(ELEC)=-27436.895 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=57.183 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21770.675 grad(E)=1.344 E(BOND)=688.032 E(ANGL)=240.230 | | E(DIHE)=2821.152 E(IMPR)=56.225 E(VDW )=1801.037 E(ELEC)=-27439.880 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=57.202 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21771.126 grad(E)=0.675 E(BOND)=687.958 E(ANGL)=240.143 | | E(DIHE)=2821.090 E(IMPR)=55.554 E(VDW )=1800.146 E(ELEC)=-27438.556 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=57.193 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21772.019 grad(E)=0.461 E(BOND)=687.501 E(ANGL)=240.083 | | E(DIHE)=2821.129 E(IMPR)=55.388 E(VDW )=1801.079 E(ELEC)=-27439.776 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=57.209 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21772.266 grad(E)=0.635 E(BOND)=687.278 E(ANGL)=240.131 | | E(DIHE)=2821.166 E(IMPR)=55.471 E(VDW )=1801.903 E(ELEC)=-27440.831 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=57.225 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21773.212 grad(E)=0.767 E(BOND)=687.294 E(ANGL)=240.241 | | E(DIHE)=2821.228 E(IMPR)=55.416 E(VDW )=1803.348 E(ELEC)=-27443.456 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=57.270 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21773.215 grad(E)=0.726 E(BOND)=687.282 E(ANGL)=240.228 | | E(DIHE)=2821.224 E(IMPR)=55.387 E(VDW )=1803.272 E(ELEC)=-27443.320 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=57.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21774.116 grad(E)=0.706 E(BOND)=687.571 E(ANGL)=240.349 | | E(DIHE)=2821.342 E(IMPR)=55.284 E(VDW )=1804.629 E(ELEC)=-27446.051 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=57.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21774.118 grad(E)=0.672 E(BOND)=687.548 E(ANGL)=240.337 | | E(DIHE)=2821.336 E(IMPR)=55.262 E(VDW )=1804.564 E(ELEC)=-27445.922 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=57.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.108 grad(E)=0.532 E(BOND)=687.459 E(ANGL)=240.213 | | E(DIHE)=2821.306 E(IMPR)=55.271 E(VDW )=1805.718 E(ELEC)=-27447.833 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=57.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21775.181 grad(E)=0.682 E(BOND)=687.499 E(ANGL)=240.213 | | E(DIHE)=2821.298 E(IMPR)=55.420 E(VDW )=1806.134 E(ELEC)=-27448.508 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=57.315 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21775.850 grad(E)=0.936 E(BOND)=686.943 E(ANGL)=239.957 | | E(DIHE)=2821.152 E(IMPR)=55.825 E(VDW )=1807.795 E(ELEC)=-27450.279 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=57.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-21775.957 grad(E)=0.659 E(BOND)=687.042 E(ANGL)=239.993 | | E(DIHE)=2821.190 E(IMPR)=55.525 E(VDW )=1807.340 E(ELEC)=-27449.802 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=57.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21776.827 grad(E)=0.495 E(BOND)=686.619 E(ANGL)=239.757 | | E(DIHE)=2821.256 E(IMPR)=55.229 E(VDW )=1808.409 E(ELEC)=-27450.848 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=57.243 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21776.858 grad(E)=0.590 E(BOND)=686.568 E(ANGL)=239.732 | | E(DIHE)=2821.273 E(IMPR)=55.245 E(VDW )=1808.660 E(ELEC)=-27451.088 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=57.232 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21777.542 grad(E)=0.693 E(BOND)=686.882 E(ANGL)=239.577 | | E(DIHE)=2821.314 E(IMPR)=55.185 E(VDW )=1809.639 E(ELEC)=-27452.831 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=57.168 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21777.543 grad(E)=0.659 E(BOND)=686.861 E(ANGL)=239.581 | | E(DIHE)=2821.312 E(IMPR)=55.165 E(VDW )=1809.591 E(ELEC)=-27452.748 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=57.171 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.360 grad(E)=0.452 E(BOND)=687.581 E(ANGL)=239.558 | | E(DIHE)=2821.302 E(IMPR)=54.945 E(VDW )=1810.512 E(ELEC)=-27454.880 | | E(HARM)=0.000 E(CDIH)=5.506 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21778.392 grad(E)=0.535 E(BOND)=687.797 E(ANGL)=239.581 | | E(DIHE)=2821.301 E(IMPR)=54.973 E(VDW )=1810.735 E(ELEC)=-27455.386 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=57.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.186 grad(E)=0.406 E(BOND)=688.068 E(ANGL)=239.513 | | E(DIHE)=2821.345 E(IMPR)=54.829 E(VDW )=1811.530 E(ELEC)=-27457.025 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=57.078 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.360 grad(E)=0.582 E(BOND)=688.399 E(ANGL)=239.542 | | E(DIHE)=2821.381 E(IMPR)=54.895 E(VDW )=1812.126 E(ELEC)=-27458.227 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=57.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21780.037 grad(E)=0.870 E(BOND)=688.686 E(ANGL)=239.198 | | E(DIHE)=2821.387 E(IMPR)=55.111 E(VDW )=1813.566 E(ELEC)=-27460.495 | | E(HARM)=0.000 E(CDIH)=5.467 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21780.104 grad(E)=0.655 E(BOND)=688.573 E(ANGL)=239.247 | | E(DIHE)=2821.384 E(IMPR)=54.924 E(VDW )=1813.229 E(ELEC)=-27459.973 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=57.047 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21780.786 grad(E)=0.614 E(BOND)=688.743 E(ANGL)=238.895 | | E(DIHE)=2821.446 E(IMPR)=54.920 E(VDW )=1814.300 E(ELEC)=-27461.589 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=57.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21780.791 grad(E)=0.565 E(BOND)=688.718 E(ANGL)=238.915 | | E(DIHE)=2821.441 E(IMPR)=54.885 E(VDW )=1814.217 E(ELEC)=-27461.465 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=57.042 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.521 grad(E)=0.407 E(BOND)=688.820 E(ANGL)=238.670 | | E(DIHE)=2821.526 E(IMPR)=54.726 E(VDW )=1814.932 E(ELEC)=-27462.678 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=57.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21781.664 grad(E)=0.566 E(BOND)=688.994 E(ANGL)=238.570 | | E(DIHE)=2821.588 E(IMPR)=54.782 E(VDW )=1815.425 E(ELEC)=-27463.499 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=57.047 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21782.028 grad(E)=1.063 E(BOND)=689.095 E(ANGL)=238.653 | | E(DIHE)=2821.651 E(IMPR)=55.141 E(VDW )=1816.637 E(ELEC)=-27465.685 | | E(HARM)=0.000 E(CDIH)=5.411 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21782.215 grad(E)=0.639 E(BOND)=689.005 E(ANGL)=238.587 | | E(DIHE)=2821.627 E(IMPR)=54.787 E(VDW )=1816.186 E(ELEC)=-27464.882 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=57.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.899 grad(E)=0.403 E(BOND)=688.892 E(ANGL)=238.762 | | E(DIHE)=2821.601 E(IMPR)=54.586 E(VDW )=1816.927 E(ELEC)=-27466.165 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=57.080 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21782.941 grad(E)=0.487 E(BOND)=688.905 E(ANGL)=238.848 | | E(DIHE)=2821.594 E(IMPR)=54.608 E(VDW )=1817.165 E(ELEC)=-27466.570 | | E(HARM)=0.000 E(CDIH)=5.423 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.579 grad(E)=0.356 E(BOND)=688.556 E(ANGL)=238.836 | | E(DIHE)=2821.506 E(IMPR)=54.444 E(VDW )=1817.689 E(ELEC)=-27467.151 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=57.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.788 grad(E)=0.516 E(BOND)=688.364 E(ANGL)=238.915 | | E(DIHE)=2821.423 E(IMPR)=54.426 E(VDW )=1818.217 E(ELEC)=-27467.721 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=57.139 | | 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= 145 ------ stepsize= 0.0004 ----------------------- | Etotal =-21784.249 grad(E)=0.891 E(BOND)=687.827 E(ANGL)=238.866 | | E(DIHE)=2821.435 E(IMPR)=54.673 E(VDW )=1819.169 E(ELEC)=-27468.859 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=57.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21784.370 grad(E)=0.592 E(BOND)=687.947 E(ANGL)=238.848 | | E(DIHE)=2821.430 E(IMPR)=54.422 E(VDW )=1818.867 E(ELEC)=-27468.506 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=57.186 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21785.045 grad(E)=0.439 E(BOND)=687.676 E(ANGL)=238.797 | | E(DIHE)=2821.414 E(IMPR)=54.444 E(VDW )=1819.498 E(ELEC)=-27469.518 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=57.223 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21785.062 grad(E)=0.509 E(BOND)=687.655 E(ANGL)=238.806 | | E(DIHE)=2821.412 E(IMPR)=54.503 E(VDW )=1819.620 E(ELEC)=-27469.708 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=57.230 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21785.588 grad(E)=0.567 E(BOND)=687.643 E(ANGL)=238.775 | | E(DIHE)=2821.347 E(IMPR)=54.691 E(VDW )=1820.241 E(ELEC)=-27470.941 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=57.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21785.589 grad(E)=0.595 E(BOND)=687.647 E(ANGL)=238.777 | | E(DIHE)=2821.344 E(IMPR)=54.716 E(VDW )=1820.273 E(ELEC)=-27471.002 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=57.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21786.197 grad(E)=0.417 E(BOND)=687.853 E(ANGL)=238.779 | | E(DIHE)=2821.389 E(IMPR)=54.635 E(VDW )=1820.874 E(ELEC)=-27472.390 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=57.195 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21786.212 grad(E)=0.481 E(BOND)=687.915 E(ANGL)=238.795 | | E(DIHE)=2821.398 E(IMPR)=54.671 E(VDW )=1820.984 E(ELEC)=-27472.639 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=57.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21786.777 grad(E)=0.367 E(BOND)=688.051 E(ANGL)=238.739 | | E(DIHE)=2821.394 E(IMPR)=54.578 E(VDW )=1821.356 E(ELEC)=-27473.552 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=57.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21786.898 grad(E)=0.521 E(BOND)=688.234 E(ANGL)=238.751 | | E(DIHE)=2821.394 E(IMPR)=54.647 E(VDW )=1821.631 E(ELEC)=-27474.208 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=57.123 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21787.334 grad(E)=0.775 E(BOND)=688.494 E(ANGL)=238.658 | | E(DIHE)=2821.352 E(IMPR)=54.812 E(VDW )=1822.286 E(ELEC)=-27475.556 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=57.065 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21787.401 grad(E)=0.551 E(BOND)=688.389 E(ANGL)=238.660 | | E(DIHE)=2821.362 E(IMPR)=54.650 E(VDW )=1822.109 E(ELEC)=-27475.198 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=57.080 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.936 grad(E)=0.439 E(BOND)=688.534 E(ANGL)=238.676 | | E(DIHE)=2821.419 E(IMPR)=54.491 E(VDW )=1822.600 E(ELEC)=-27476.240 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=57.042 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21787.938 grad(E)=0.467 E(BOND)=688.552 E(ANGL)=238.682 | | E(DIHE)=2821.423 E(IMPR)=54.500 E(VDW )=1822.634 E(ELEC)=-27476.312 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=57.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21788.480 grad(E)=0.348 E(BOND)=688.714 E(ANGL)=238.726 | | E(DIHE)=2821.526 E(IMPR)=54.334 E(VDW )=1823.004 E(ELEC)=-27477.333 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=57.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21788.576 grad(E)=0.483 E(BOND)=688.895 E(ANGL)=238.803 | | E(DIHE)=2821.593 E(IMPR)=54.337 E(VDW )=1823.243 E(ELEC)=-27477.979 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=56.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21788.848 grad(E)=0.932 E(BOND)=689.307 E(ANGL)=238.809 | | E(DIHE)=2821.660 E(IMPR)=54.730 E(VDW )=1823.828 E(ELEC)=-27479.677 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=56.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21788.982 grad(E)=0.566 E(BOND)=689.120 E(ANGL)=238.784 | | E(DIHE)=2821.635 E(IMPR)=54.420 E(VDW )=1823.612 E(ELEC)=-27479.060 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=56.958 | | 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= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-21789.519 grad(E)=0.355 E(BOND)=689.270 E(ANGL)=238.729 | | E(DIHE)=2821.670 E(IMPR)=54.362 E(VDW )=1823.966 E(ELEC)=-27479.996 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=56.926 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21789.582 grad(E)=0.443 E(BOND)=689.398 E(ANGL)=238.740 | | E(DIHE)=2821.689 E(IMPR)=54.426 E(VDW )=1824.140 E(ELEC)=-27480.442 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=56.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21790.102 grad(E)=0.338 E(BOND)=689.136 E(ANGL)=238.616 | | E(DIHE)=2821.819 E(IMPR)=54.315 E(VDW )=1824.419 E(ELEC)=-27480.833 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=56.884 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21790.205 grad(E)=0.480 E(BOND)=689.032 E(ANGL)=238.578 | | E(DIHE)=2821.909 E(IMPR)=54.358 E(VDW )=1824.616 E(ELEC)=-27481.097 | | E(HARM)=0.000 E(CDIH)=5.533 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21790.615 grad(E)=0.714 E(BOND)=688.771 E(ANGL)=238.550 | | E(DIHE)=2821.943 E(IMPR)=54.447 E(VDW )=1825.090 E(ELEC)=-27481.787 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=56.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21790.669 grad(E)=0.519 E(BOND)=688.805 E(ANGL)=238.537 | | E(DIHE)=2821.933 E(IMPR)=54.325 E(VDW )=1824.967 E(ELEC)=-27481.613 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=56.827 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21791.135 grad(E)=0.443 E(BOND)=688.797 E(ANGL)=238.627 | | E(DIHE)=2821.961 E(IMPR)=54.188 E(VDW )=1825.301 E(ELEC)=-27482.387 | | E(HARM)=0.000 E(CDIH)=5.588 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21791.135 grad(E)=0.444 E(BOND)=688.797 E(ANGL)=238.628 | | E(DIHE)=2821.962 E(IMPR)=54.188 E(VDW )=1825.302 E(ELEC)=-27482.389 | | E(HARM)=0.000 E(CDIH)=5.588 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21791.615 grad(E)=0.327 E(BOND)=688.881 E(ANGL)=238.652 | | E(DIHE)=2821.980 E(IMPR)=54.099 E(VDW )=1825.547 E(ELEC)=-27483.153 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=56.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21791.694 grad(E)=0.449 E(BOND)=688.996 E(ANGL)=238.707 | | E(DIHE)=2821.994 E(IMPR)=54.139 E(VDW )=1825.699 E(ELEC)=-27483.611 | | E(HARM)=0.000 E(CDIH)=5.615 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21791.954 grad(E)=0.815 E(BOND)=688.918 E(ANGL)=238.601 | | E(DIHE)=2822.058 E(IMPR)=54.428 E(VDW )=1826.131 E(ELEC)=-27484.430 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=56.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21792.059 grad(E)=0.508 E(BOND)=688.913 E(ANGL)=238.617 | | E(DIHE)=2822.035 E(IMPR)=54.191 E(VDW )=1825.978 E(ELEC)=-27484.146 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=56.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21792.510 grad(E)=0.349 E(BOND)=688.746 E(ANGL)=238.475 | | E(DIHE)=2822.122 E(IMPR)=54.069 E(VDW )=1826.246 E(ELEC)=-27484.484 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=56.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21792.537 grad(E)=0.426 E(BOND)=688.728 E(ANGL)=238.450 | | E(DIHE)=2822.150 E(IMPR)=54.086 E(VDW )=1826.332 E(ELEC)=-27484.588 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=56.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21792.900 grad(E)=0.450 E(BOND)=688.756 E(ANGL)=238.308 | | E(DIHE)=2822.195 E(IMPR)=54.047 E(VDW )=1826.487 E(ELEC)=-27485.001 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=56.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21792.901 grad(E)=0.478 E(BOND)=688.762 E(ANGL)=238.301 | | E(DIHE)=2822.198 E(IMPR)=54.059 E(VDW )=1826.497 E(ELEC)=-27485.026 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=56.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.351 grad(E)=0.325 E(BOND)=689.055 E(ANGL)=238.227 | | E(DIHE)=2822.152 E(IMPR)=53.990 E(VDW )=1826.585 E(ELEC)=-27485.697 | | E(HARM)=0.000 E(CDIH)=5.603 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21793.378 grad(E)=0.397 E(BOND)=689.178 E(ANGL)=238.225 | | E(DIHE)=2822.138 E(IMPR)=54.021 E(VDW )=1826.614 E(ELEC)=-27485.903 | | E(HARM)=0.000 E(CDIH)=5.617 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.782 grad(E)=0.390 E(BOND)=689.487 E(ANGL)=238.174 | | E(DIHE)=2822.153 E(IMPR)=54.073 E(VDW )=1826.632 E(ELEC)=-27486.663 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=56.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21793.807 grad(E)=0.496 E(BOND)=689.614 E(ANGL)=238.177 | | E(DIHE)=2822.159 E(IMPR)=54.143 E(VDW )=1826.640 E(ELEC)=-27486.906 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=56.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21794.138 grad(E)=0.517 E(BOND)=689.928 E(ANGL)=238.127 | | E(DIHE)=2822.198 E(IMPR)=54.208 E(VDW )=1826.649 E(ELEC)=-27487.646 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=56.817 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21794.156 grad(E)=0.410 E(BOND)=689.854 E(ANGL)=238.126 | | E(DIHE)=2822.190 E(IMPR)=54.145 E(VDW )=1826.646 E(ELEC)=-27487.509 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=56.809 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21794.500 grad(E)=0.295 E(BOND)=689.750 E(ANGL)=238.031 | | E(DIHE)=2822.139 E(IMPR)=54.127 E(VDW )=1826.634 E(ELEC)=-27487.596 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=56.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-21794.619 grad(E)=0.413 E(BOND)=689.714 E(ANGL)=237.978 | | E(DIHE)=2822.089 E(IMPR)=54.217 E(VDW )=1826.627 E(ELEC)=-27487.684 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=56.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21794.925 grad(E)=0.640 E(BOND)=689.571 E(ANGL)=237.962 | | E(DIHE)=2822.042 E(IMPR)=54.292 E(VDW )=1826.552 E(ELEC)=-27487.824 | | E(HARM)=0.000 E(CDIH)=5.646 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21794.965 grad(E)=0.468 E(BOND)=689.585 E(ANGL)=237.952 | | E(DIHE)=2822.053 E(IMPR)=54.197 E(VDW )=1826.569 E(ELEC)=-27487.790 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=56.831 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.333 grad(E)=0.383 E(BOND)=689.502 E(ANGL)=238.039 | | E(DIHE)=2822.011 E(IMPR)=54.106 E(VDW )=1826.525 E(ELEC)=-27487.996 | | E(HARM)=0.000 E(CDIH)=5.639 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21795.334 grad(E)=0.407 E(BOND)=689.501 E(ANGL)=238.048 | | E(DIHE)=2822.008 E(IMPR)=54.115 E(VDW )=1826.522 E(ELEC)=-27488.009 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=56.843 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.721 grad(E)=0.278 E(BOND)=689.377 E(ANGL)=238.163 | | E(DIHE)=2821.977 E(IMPR)=54.013 E(VDW )=1826.480 E(ELEC)=-27488.215 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=56.863 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21795.794 grad(E)=0.372 E(BOND)=689.350 E(ANGL)=238.276 | | E(DIHE)=2821.959 E(IMPR)=54.027 E(VDW )=1826.456 E(ELEC)=-27488.348 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=56.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21796.139 grad(E)=0.532 E(BOND)=689.023 E(ANGL)=238.382 | | E(DIHE)=2821.938 E(IMPR)=54.071 E(VDW )=1826.317 E(ELEC)=-27488.384 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=56.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21796.143 grad(E)=0.483 E(BOND)=689.045 E(ANGL)=238.368 | | E(DIHE)=2821.940 E(IMPR)=54.047 E(VDW )=1826.329 E(ELEC)=-27488.381 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=56.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21796.439 grad(E)=0.426 E(BOND)=688.839 E(ANGL)=238.388 | | E(DIHE)=2821.917 E(IMPR)=54.015 E(VDW )=1826.173 E(ELEC)=-27488.302 | | E(HARM)=0.000 E(CDIH)=5.647 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21796.446 grad(E)=0.366 E(BOND)=688.857 E(ANGL)=238.379 | | E(DIHE)=2821.920 E(IMPR)=53.990 E(VDW )=1826.193 E(ELEC)=-27488.313 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=56.884 | | 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= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-21796.719 grad(E)=0.268 E(BOND)=688.800 E(ANGL)=238.260 | | E(DIHE)=2821.916 E(IMPR)=53.975 E(VDW )=1826.086 E(ELEC)=-27488.267 | | E(HARM)=0.000 E(CDIH)=5.637 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-21796.853 grad(E)=0.387 E(BOND)=688.794 E(ANGL)=238.143 | | E(DIHE)=2821.914 E(IMPR)=54.060 E(VDW )=1825.946 E(ELEC)=-27488.202 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=56.861 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21797.136 grad(E)=0.542 E(BOND)=688.959 E(ANGL)=238.092 | | E(DIHE)=2821.873 E(IMPR)=54.228 E(VDW )=1825.696 E(ELEC)=-27488.409 | | E(HARM)=0.000 E(CDIH)=5.590 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21797.165 grad(E)=0.408 E(BOND)=688.900 E(ANGL)=238.091 | | E(DIHE)=2821.882 E(IMPR)=54.130 E(VDW )=1825.753 E(ELEC)=-27488.361 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=56.840 | | 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 | ------------------------------------------------------------------------------- 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 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.908 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.375 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.235 E(NOE)= 2.753 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.222 E(NOE)= 2.473 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.277 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.287 E(NOE)= 4.106 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.309 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.229 E(NOE)= 2.628 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.591 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.241 E(NOE)= 2.903 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.912 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.952 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.152 E(NOE)= 1.152 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.982 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.122 E(NOE)= 0.740 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.908 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.276 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.605 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.155 E(NOE)= 1.196 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.375 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.235 E(NOE)= 2.753 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.229 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.119 E(NOE)= 0.709 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.595 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.145 E(NOE)= 1.055 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.438 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.138 E(NOE)= 0.945 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.817 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.117 E(NOE)= 0.690 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.222 E(NOE)= 2.473 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.733 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.183 E(NOE)= 1.670 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.915 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.155 E(NOE)= 1.194 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.802 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.102 E(NOE)= 0.518 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.277 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.287 E(NOE)= 4.106 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.677 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.107 E(NOE)= 0.570 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.138 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.239 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.199 E(NOE)= 1.974 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.584 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.554 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.134 E(NOE)= 0.902 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.502 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.142 E(NOE)= 1.007 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.141 E(NOE)= 0.987 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.458 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.158 E(NOE)= 1.245 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.200 E(NOE)= 1.995 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.650 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.170 E(NOE)= 1.452 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.178 E(NOE)= 1.579 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.615 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.309 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.229 E(NOE)= 2.628 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.252 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.152 E(NOE)= 1.155 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.591 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.241 E(NOE)= 2.903 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 32 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 32 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 32.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.278279E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 106.473 Energy= 0.009 C= 1.000 Equil= 132.000 Delta= 5.527 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.705 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.704799 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.274 1.329 -0.055 0.764 250.000 ( 80 N | 80 CA ) 1.401 1.458 -0.057 0.816 250.000 ( 95 N | 95 CA ) 1.407 1.458 -0.051 0.647 250.000 ( 97 N | 97 CA ) 1.405 1.458 -0.053 0.700 250.000 ( 123 N | 123 CA ) 1.405 1.458 -0.053 0.691 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188447E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 CD2 | 5 NE2 | 5 HE2 ) 120.468 125.505 -5.037 0.386 50.000 ( 5 HE2 | 5 NE2 | 5 CE1 ) 119.550 125.190 -5.639 0.484 50.000 ( 7 HE2 | 7 NE2 | 7 CE1 ) 119.728 125.190 -5.462 0.454 50.000 ( 10 N | 10 CA | 10 C ) 105.106 111.140 -6.034 2.772 250.000 ( 30 CA | 30 CB | 30 HB2 ) 104.094 109.283 -5.189 0.410 50.000 ( 31 HN | 31 N | 31 CA ) 113.239 119.237 -5.998 0.548 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.164 109.283 -6.120 0.570 50.000 ( 30 C | 31 N | 31 HN ) 125.490 119.249 6.241 0.593 50.000 ( 38 HN | 38 N | 38 CA ) 113.641 119.237 -5.595 0.477 50.000 ( 38 CA | 38 CB | 38 HB1 ) 104.273 109.283 -5.011 0.382 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.694 108.724 -7.030 0.753 50.000 ( 38 HG2 | 38 CG | 38 CD ) 115.366 108.724 6.643 0.672 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.225 108.693 5.532 0.466 50.000 ( 42 HB | 42 CB | 42 CG1 ) 102.444 108.128 -5.684 0.492 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.286 109.500 -6.214 0.588 50.000 ( 74 N | 74 CA | 74 HA ) 115.086 108.051 7.035 0.754 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.347 108.724 -11.376 1.971 50.000 ( 74 CD | 74 CE | 74 HE2 ) 113.852 108.724 5.129 0.401 50.000 ( 80 HN | 80 N | 80 CA ) 113.410 119.237 -5.827 0.517 50.000 ( 79 C | 80 N | 80 HN ) 124.767 119.249 5.518 0.464 50.000 ( 94 CA | 94 CB | 94 HB ) 103.241 108.278 -5.036 0.386 50.000 ( 97 HN | 97 N | 97 CA ) 113.585 119.237 -5.652 0.486 50.000 ( 116 CB | 116 CG | 116 HG2 ) 103.500 108.724 -5.224 0.416 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.673 109.283 -6.611 0.666 50.000 ( 123 HN | 123 N | 123 CA ) 111.845 119.237 -7.392 0.832 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.140 109.283 -5.144 0.403 50.000 ( 122 C | 123 N | 123 HN ) 126.015 119.249 6.766 0.697 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.058 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05799 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) -171.910 180.000 -8.090 1.994 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 173.453 180.000 6.547 1.306 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -171.554 180.000 -8.446 2.173 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.914 180.000 5.086 0.788 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.981 180.000 -6.019 1.103 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.183 180.000 5.817 1.031 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -172.364 180.000 -7.636 1.776 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.196 180.000 -5.804 1.026 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.591 180.000 5.409 0.891 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.669 180.000 -6.331 1.221 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 173.564 180.000 6.436 1.262 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.014 180.000 -6.986 1.486 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.131 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13087 (real) X-PLOR> evaluate ($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 $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5836 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5836 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 205461 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4638.805 grad(E)=2.563 E(BOND)=61.876 E(ANGL)=187.319 | | E(DIHE)=564.376 E(IMPR)=54.130 E(VDW )=-563.049 E(ELEC)=-5005.897 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=56.840 | | 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 | ------------------------------------------------------------------------------- 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 5836 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_15.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= 5836 current= 0 HEAP: maximum use= 2748364 current use= 822672 X-PLOR: total CPU time= 3350.3199 s X-PLOR: entry time at 09:26:45 11-Sep-04 X-PLOR: exit time at 10:22:35 11-Sep-04