XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 10-Sep-04 16:32:37 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/c84/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:10-Sep-04 16:24:09 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_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: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,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= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1981(MAXA= 36000) NBOND= 1998(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 135(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2629(MAXA= 36000) NBOND= 2430(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 351(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2131(MAXA= 36000) NBOND= 2098(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 185(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2779(MAXA= 36000) NBOND= 2530(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2305(MAXA= 36000) NBOND= 2214(MAXB= 36000) NTHETA= 3721(MAXT= 36000) NGRP= 243(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2488(MAXA= 36000) NBOND= 2336(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 304(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2768(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 520(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2472(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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= 2904(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2472(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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= 2904(MAXB= 36000) NTHETA= 4066(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2749(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 2942(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2896(MAXA= 36000) NBOND= 2608(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 440(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3544(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 656(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3118(MAXA= 36000) NBOND= 2756(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3766(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 730(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 2906(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 589(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3338(MAXB= 36000) NTHETA= 4283(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3457(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 627(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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= 3414(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 843(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3457(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 4105(MAXT= 36000) NGRP= 627(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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= 3414(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 843(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3664(MAXA= 36000) NBOND= 3120(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 696(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4312(MAXA= 36000) NBOND= 3552(MAXB= 36000) NTHETA= 4390(MAXT= 36000) NGRP= 912(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3688(MAXA= 36000) NBOND= 3136(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 704(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4336(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 4398(MAXT= 36000) NGRP= 920(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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= 3676(MAXB= 36000) NTHETA= 4452(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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= 3676(MAXB= 36000) NTHETA= 4452(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3994(MAXA= 36000) NBOND= 3340(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 806(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4500(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4186(MAXA= 36000) NBOND= 3468(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 870(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4834(MAXA= 36000) NBOND= 3900(MAXB= 36000) NTHETA= 4564(MAXT= 36000) NGRP= 1086(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4372(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 4410(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5020(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4626(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4372(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 4410(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5020(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4626(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4372(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 4410(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5020(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4626(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4372(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 4410(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5020(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4626(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4372(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 4410(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5020(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4626(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4372(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 4410(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5020(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4626(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4375(MAXA= 36000) NBOND= 3594(MAXB= 36000) NTHETA= 4411(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5023(MAXA= 36000) NBOND= 4026(MAXB= 36000) NTHETA= 4627(MAXT= 36000) NGRP= 1149(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4504(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 976(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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= 4112(MAXB= 36000) NTHETA= 4670(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4630(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5278(MAXA= 36000) NBOND= 4196(MAXB= 36000) NTHETA= 4712(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4630(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5278(MAXA= 36000) NBOND= 4196(MAXB= 36000) NTHETA= 4712(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4693(MAXA= 36000) NBOND= 3806(MAXB= 36000) NTHETA= 4517(MAXT= 36000) NGRP= 1039(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4238(MAXB= 36000) NTHETA= 4733(MAXT= 36000) NGRP= 1255(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4999(MAXA= 36000) NBOND= 4010(MAXB= 36000) NTHETA= 4619(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5647(MAXA= 36000) NBOND= 4442(MAXB= 36000) NTHETA= 4835(MAXT= 36000) NGRP= 1357(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5206(MAXA= 36000) NBOND= 4148(MAXB= 36000) NTHETA= 4688(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4580(MAXB= 36000) NTHETA= 4904(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5206(MAXA= 36000) NBOND= 4148(MAXB= 36000) NTHETA= 4688(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4580(MAXB= 36000) NTHETA= 4904(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5239(MAXA= 36000) NBOND= 4170(MAXB= 36000) NTHETA= 4699(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5887(MAXA= 36000) NBOND= 4602(MAXB= 36000) NTHETA= 4915(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5437(MAXA= 36000) NBOND= 4302(MAXB= 36000) NTHETA= 4765(MAXT= 36000) NGRP= 1287(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6085(MAXA= 36000) NBOND= 4734(MAXB= 36000) NTHETA= 4981(MAXT= 36000) NGRP= 1503(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5464(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4774(MAXT= 36000) NGRP= 1296(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6112(MAXA= 36000) NBOND= 4752(MAXB= 36000) NTHETA= 4990(MAXT= 36000) NGRP= 1512(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5464(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4774(MAXT= 36000) NGRP= 1296(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6112(MAXA= 36000) NBOND= 4752(MAXB= 36000) NTHETA= 4990(MAXT= 36000) NGRP= 1512(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5464(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4774(MAXT= 36000) NGRP= 1296(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6112(MAXA= 36000) NBOND= 4752(MAXB= 36000) NTHETA= 4990(MAXT= 36000) NGRP= 1512(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5464(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4774(MAXT= 36000) NGRP= 1296(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6112(MAXA= 36000) NBOND= 4752(MAXB= 36000) NTHETA= 4990(MAXT= 36000) NGRP= 1512(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5464(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4774(MAXT= 36000) NGRP= 1296(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6112(MAXA= 36000) NBOND= 4752(MAXB= 36000) NTHETA= 4990(MAXT= 36000) NGRP= 1512(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5464(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4774(MAXT= 36000) NGRP= 1296(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6112(MAXA= 36000) NBOND= 4752(MAXB= 36000) NTHETA= 4990(MAXT= 36000) NGRP= 1512(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5464(MAXA= 36000) NBOND= 4320(MAXB= 36000) NTHETA= 4774(MAXT= 36000) NGRP= 1296(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6112(MAXA= 36000) NBOND= 4752(MAXB= 36000) NTHETA= 4990(MAXT= 36000) NGRP= 1512(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5515(MAXA= 36000) NBOND= 4354(MAXB= 36000) NTHETA= 4791(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6163(MAXA= 36000) NBOND= 4786(MAXB= 36000) NTHETA= 5007(MAXT= 36000) NGRP= 1529(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5557(MAXA= 36000) NBOND= 4382(MAXB= 36000) NTHETA= 4805(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6205(MAXA= 36000) NBOND= 4814(MAXB= 36000) NTHETA= 5021(MAXT= 36000) NGRP= 1543(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5557(MAXA= 36000) NBOND= 4382(MAXB= 36000) NTHETA= 4805(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6205(MAXA= 36000) NBOND= 4814(MAXB= 36000) NTHETA= 5021(MAXT= 36000) NGRP= 1543(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5563(MAXA= 36000) NBOND= 4386(MAXB= 36000) NTHETA= 4807(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6211(MAXA= 36000) NBOND= 4818(MAXB= 36000) NTHETA= 5023(MAXT= 36000) NGRP= 1545(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5728(MAXA= 36000) NBOND= 4496(MAXB= 36000) NTHETA= 4862(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6376(MAXA= 36000) NBOND= 4928(MAXB= 36000) NTHETA= 5078(MAXT= 36000) NGRP= 1600(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4532(MAXB= 36000) NTHETA= 4880(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4964(MAXB= 36000) NTHETA= 5096(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4532(MAXB= 36000) NTHETA= 4880(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4964(MAXB= 36000) NTHETA= 5096(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4532(MAXB= 36000) NTHETA= 4880(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 4964(MAXB= 36000) NTHETA= 5096(MAXT= 36000) NGRP= 1618(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5836(MAXA= 36000) NBOND= 4568(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6484(MAXA= 36000) NBOND= 5000(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 1636(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5836(MAXA= 36000) NBOND= 4568(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6484(MAXA= 36000) NBOND= 5000(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 1636(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5836(MAXA= 36000) NBOND= 4568(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6484(MAXA= 36000) NBOND= 5000(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 1636(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5836(MAXA= 36000) NBOND= 4568(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6484(MAXA= 36000) NBOND= 5000(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 1636(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5836(MAXA= 36000) NBOND= 4568(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6484(MAXA= 36000) NBOND= 5000(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 1636(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5836(MAXA= 36000) NBOND= 4568(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6484(MAXA= 36000) NBOND= 5000(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 1636(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5836(MAXA= 36000) NBOND= 4568(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5836(MAXA= 36000) NBOND= 4568(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 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/c84/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 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/c84/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 14914 exclusions, 5043 interactions(1-4) and 9871 GB exclusions NBONDS: found 566712 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10025.879 grad(E)=90.641 E(BOND)=139.029 E(ANGL)=81.295 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2394.523 E(ELEC)=-13606.164 | | 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 =-10115.715 grad(E)=90.476 E(BOND)=143.120 E(ANGL)=87.255 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2386.184 E(ELEC)=-13697.711 | | 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 =-10272.845 grad(E)=90.392 E(BOND)=241.124 E(ANGL)=225.613 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2354.824 E(ELEC)=-14059.844 | | 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 =-10456.359 grad(E)=90.259 E(BOND)=379.608 E(ANGL)=140.950 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2331.368 E(ELEC)=-14273.723 | | 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 =-10532.684 grad(E)=90.300 E(BOND)=629.731 E(ANGL)=90.961 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2306.463 E(ELEC)=-14525.277 | | 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 =-10791.506 grad(E)=90.254 E(BOND)=673.729 E(ANGL)=94.289 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2312.286 E(ELEC)=-14837.247 | | 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 =-10960.222 grad(E)=90.473 E(BOND)=1015.161 E(ANGL)=120.984 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2340.456 E(ELEC)=-15402.261 | | 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 =-11344.516 grad(E)=90.871 E(BOND)=847.678 E(ANGL)=192.739 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2406.591 E(ELEC)=-15756.963 | | 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 =-11348.533 grad(E)=90.748 E(BOND)=848.940 E(ANGL)=165.109 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2397.402 E(ELEC)=-15725.421 | | 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 =-11778.456 grad(E)=90.471 E(BOND)=792.210 E(ANGL)=153.142 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2451.364 E(ELEC)=-16140.609 | | 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 =-11778.540 grad(E)=90.462 E(BOND)=791.059 E(ANGL)=149.862 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2450.209 E(ELEC)=-16135.108 | | 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 =-11940.382 grad(E)=90.331 E(BOND)=524.004 E(ANGL)=132.231 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2434.246 E(ELEC)=-15996.301 | | 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 =-11947.092 grad(E)=90.259 E(BOND)=555.273 E(ANGL)=115.347 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2436.416 E(ELEC)=-16019.565 | | 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 =-12026.689 grad(E)=90.203 E(BOND)=460.101 E(ANGL)=95.151 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2432.866 E(ELEC)=-15980.245 | | 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 =-12042.223 grad(E)=90.243 E(BOND)=413.850 E(ANGL)=101.110 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2430.945 E(ELEC)=-15953.566 | | 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 =-12112.378 grad(E)=90.277 E(BOND)=345.189 E(ANGL)=186.323 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2413.521 E(ELEC)=-16022.849 | | 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 =-12113.530 grad(E)=90.251 E(BOND)=351.239 E(ANGL)=169.567 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2415.263 E(ELEC)=-16015.036 | | 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 =-12232.264 grad(E)=90.228 E(BOND)=305.803 E(ANGL)=158.885 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2403.087 E(ELEC)=-16065.477 | | 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 =-12331.588 grad(E)=90.347 E(BOND)=326.550 E(ANGL)=151.746 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2392.796 E(ELEC)=-16168.117 | | 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 566826 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12567.363 grad(E)=90.373 E(BOND)=484.129 E(ANGL)=127.520 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2357.586 E(ELEC)=-16502.036 | | 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 =-12569.126 grad(E)=90.405 E(BOND)=508.989 E(ANGL)=134.064 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2356.045 E(ELEC)=-16533.662 | | 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 =-12591.350 grad(E)=90.531 E(BOND)=920.339 E(ANGL)=181.547 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2317.894 E(ELEC)=-16976.568 | | 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 =-12695.364 grad(E)=90.209 E(BOND)=675.530 E(ANGL)=98.866 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2332.176 E(ELEC)=-16767.373 | | 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 =-12739.823 grad(E)=90.188 E(BOND)=612.400 E(ANGL)=97.678 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2329.598 E(ELEC)=-16744.937 | | 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 =-12784.294 grad(E)=90.225 E(BOND)=514.812 E(ANGL)=102.840 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2324.488 E(ELEC)=-16691.872 | | 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 =-12825.609 grad(E)=90.396 E(BOND)=461.394 E(ANGL)=187.346 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2341.170 E(ELEC)=-16780.957 | | 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 =-12843.698 grad(E)=90.251 E(BOND)=472.800 E(ANGL)=133.830 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2334.316 E(ELEC)=-16750.082 | | 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 =-12926.980 grad(E)=90.233 E(BOND)=447.455 E(ANGL)=138.210 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2355.990 E(ELEC)=-16834.073 | | 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 =-12943.492 grad(E)=90.276 E(BOND)=458.374 E(ANGL)=151.697 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2376.458 E(ELEC)=-16895.458 | | 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 =-12982.354 grad(E)=90.368 E(BOND)=419.288 E(ANGL)=129.502 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2392.129 E(ELEC)=-16888.710 | | 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 =-13004.651 grad(E)=90.215 E(BOND)=428.803 E(ANGL)=106.750 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2385.621 E(ELEC)=-16891.263 | | 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 =-13062.023 grad(E)=90.187 E(BOND)=444.231 E(ANGL)=103.023 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2393.371 E(ELEC)=-16968.087 | | 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 =-13127.557 grad(E)=90.267 E(BOND)=566.782 E(ANGL)=130.543 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2426.105 E(ELEC)=-17216.424 | | 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 =-13131.393 grad(E)=90.225 E(BOND)=535.287 E(ANGL)=118.706 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2419.063 E(ELEC)=-17169.887 | | 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 567201 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-13228.739 grad(E)=90.287 E(BOND)=639.838 E(ANGL)=127.863 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2468.633 E(ELEC)=-17430.511 | | 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 =-13229.485 grad(E)=90.268 E(BOND)=626.359 E(ANGL)=123.496 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2463.315 E(ELEC)=-17408.094 | | 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 =-13331.419 grad(E)=90.249 E(BOND)=566.499 E(ANGL)=116.634 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2521.015 E(ELEC)=-17501.005 | | 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 =-13332.594 grad(E)=90.228 E(BOND)=567.399 E(ANGL)=111.919 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2514.722 E(ELEC)=-17492.072 | | 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 =-13408.372 grad(E)=90.187 E(BOND)=504.271 E(ANGL)=113.059 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2546.863 E(ELEC)=-17538.002 | | 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 =-13413.511 grad(E)=90.202 E(BOND)=493.302 E(ANGL)=121.900 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2559.145 E(ELEC)=-17553.295 | | 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 14914 exclusions, 5043 interactions(1-4) and 9871 GB exclusions NBONDS: found 567475 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 =-13413.511 grad(E)=90.202 E(BOND)=493.302 E(ANGL)=121.900 | | E(DIHE)=916.036 E(IMPR)=0.175 E(VDW )=2559.145 E(ELEC)=-17553.295 | | 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 =-13470.875 grad(E)=84.075 E(BOND)=492.349 E(ANGL)=121.772 | | E(DIHE)=916.019 E(IMPR)=29.905 E(VDW )=2473.252 E(ELEC)=-17553.330 | | E(HARM)=0.001 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=47.023 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14033.979 grad(E)=45.675 E(BOND)=484.497 E(ANGL)=120.742 | | E(DIHE)=915.866 E(IMPR)=29.995 E(VDW )=1919.423 E(ELEC)=-17553.602 | | E(HARM)=0.057 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=46.958 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14441.396 grad(E)=20.463 E(BOND)=474.781 E(ANGL)=119.615 | | E(DIHE)=915.647 E(IMPR)=30.138 E(VDW )=1521.927 E(ELEC)=-17553.893 | | E(HARM)=0.317 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=48.058 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14615.427 grad(E)=11.943 E(BOND)=466.847 E(ANGL)=119.013 | | E(DIHE)=915.442 E(IMPR)=30.294 E(VDW )=1352.332 E(ELEC)=-17554.062 | | E(HARM)=0.798 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=51.966 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14688.360 grad(E)=9.690 E(BOND)=460.172 E(ANGL)=118.996 | | E(DIHE)=915.257 E(IMPR)=30.465 E(VDW )=1278.526 E(ELEC)=-17554.123 | | E(HARM)=1.512 E(CDIH)=1.876 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14734.831 grad(E)=8.499 E(BOND)=430.831 E(ANGL)=115.328 | | E(DIHE)=914.870 E(IMPR)=29.324 E(VDW )=1268.111 E(ELEC)=-17555.029 | | E(HARM)=1.556 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=58.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-14875.641 grad(E)=5.704 E(BOND)=375.921 E(ANGL)=109.466 | | E(DIHE)=912.369 E(IMPR)=23.584 E(VDW )=1204.634 E(ELEC)=-17560.870 | | E(HARM)=2.555 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=55.716 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14975.112 grad(E)=4.576 E(BOND)=359.500 E(ANGL)=107.135 | | E(DIHE)=910.048 E(IMPR)=19.788 E(VDW )=1153.427 E(ELEC)=-17580.445 | | E(HARM)=3.247 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=51.328 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-15070.640 grad(E)=6.624 E(BOND)=411.353 E(ANGL)=120.220 | | E(DIHE)=904.885 E(IMPR)=16.247 E(VDW )=1049.763 E(ELEC)=-17624.671 | | E(HARM)=6.700 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=42.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-15261.083 grad(E)=6.008 E(BOND)=404.214 E(ANGL)=177.363 | | E(DIHE)=896.718 E(IMPR)=21.166 E(VDW )=910.707 E(ELEC)=-17730.338 | | E(HARM)=18.443 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=30.260 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15261.172 grad(E)=5.890 E(BOND)=401.895 E(ANGL)=175.384 | | E(DIHE)=896.879 E(IMPR)=20.990 E(VDW )=913.242 E(ELEC)=-17728.117 | | E(HARM)=18.104 E(CDIH)=9.991 E(NCS )=0.000 E(NOE )=30.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-15398.047 grad(E)=5.621 E(BOND)=365.407 E(ANGL)=217.502 | | E(DIHE)=890.109 E(IMPR)=28.470 E(VDW )=825.729 E(ELEC)=-17797.900 | | E(HARM)=33.915 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=26.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15398.586 grad(E)=5.320 E(BOND)=361.738 E(ANGL)=213.501 | | E(DIHE)=890.479 E(IMPR)=27.905 E(VDW )=830.286 E(ELEC)=-17793.831 | | E(HARM)=32.786 E(CDIH)=11.477 E(NCS )=0.000 E(NOE )=27.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-15510.739 grad(E)=4.572 E(BOND)=339.648 E(ANGL)=240.432 | | E(DIHE)=886.249 E(IMPR)=35.880 E(VDW )=779.960 E(ELEC)=-17878.143 | | E(HARM)=49.255 E(CDIH)=9.554 E(NCS )=0.000 E(NOE )=26.426 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15510.795 grad(E)=4.653 E(BOND)=340.947 E(ANGL)=241.406 | | E(DIHE)=886.159 E(IMPR)=36.091 E(VDW )=778.925 E(ELEC)=-17880.065 | | E(HARM)=49.693 E(CDIH)=9.622 E(NCS )=0.000 E(NOE )=26.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-15609.386 grad(E)=4.273 E(BOND)=373.607 E(ANGL)=246.592 | | E(DIHE)=884.433 E(IMPR)=41.417 E(VDW )=712.474 E(ELEC)=-17978.065 | | E(HARM)=66.145 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=40.056 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15609.386 grad(E)=4.275 E(BOND)=373.649 E(ANGL)=246.600 | | E(DIHE)=884.432 E(IMPR)=41.419 E(VDW )=712.452 E(ELEC)=-17978.110 | | E(HARM)=66.154 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=40.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-15690.934 grad(E)=3.861 E(BOND)=385.559 E(ANGL)=232.931 | | E(DIHE)=882.898 E(IMPR)=46.519 E(VDW )=676.046 E(ELEC)=-18055.573 | | E(HARM)=83.843 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=54.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15691.126 grad(E)=3.668 E(BOND)=382.239 E(ANGL)=232.943 | | E(DIHE)=882.967 E(IMPR)=46.258 E(VDW )=677.481 E(ELEC)=-18052.008 | | E(HARM)=82.938 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=53.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-15762.608 grad(E)=3.297 E(BOND)=388.801 E(ANGL)=222.381 | | E(DIHE)=881.523 E(IMPR)=49.590 E(VDW )=658.121 E(ELEC)=-18117.377 | | E(HARM)=99.351 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=53.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-15765.259 grad(E)=3.970 E(BOND)=399.788 E(ANGL)=222.937 | | E(DIHE)=881.196 E(IMPR)=50.501 E(VDW )=654.120 E(ELEC)=-18132.567 | | E(HARM)=103.604 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=54.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-15843.102 grad(E)=3.404 E(BOND)=388.975 E(ANGL)=234.669 | | E(DIHE)=879.214 E(IMPR)=55.721 E(VDW )=639.326 E(ELEC)=-18216.863 | | E(HARM)=129.668 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=43.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15843.271 grad(E)=3.563 E(BOND)=390.623 E(ANGL)=236.131 | | E(DIHE)=879.121 E(IMPR)=56.021 E(VDW )=638.823 E(ELEC)=-18220.966 | | E(HARM)=131.084 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=43.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-15898.559 grad(E)=3.441 E(BOND)=358.172 E(ANGL)=230.127 | | E(DIHE)=878.042 E(IMPR)=57.440 E(VDW )=640.253 E(ELEC)=-18248.246 | | E(HARM)=150.300 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=32.789 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-15899.542 grad(E)=3.005 E(BOND)=356.984 E(ANGL)=229.555 | | E(DIHE)=878.158 E(IMPR)=57.212 E(VDW )=639.471 E(ELEC)=-18245.086 | | E(HARM)=147.871 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=33.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-15948.069 grad(E)=2.726 E(BOND)=343.618 E(ANGL)=223.284 | | E(DIHE)=877.465 E(IMPR)=56.490 E(VDW )=645.740 E(ELEC)=-18284.873 | | E(HARM)=158.648 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=29.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15950.610 grad(E)=3.404 E(BOND)=347.577 E(ANGL)=223.549 | | E(DIHE)=877.278 E(IMPR)=56.390 E(VDW )=648.353 E(ELEC)=-18296.299 | | E(HARM)=162.035 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=28.328 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-16014.233 grad(E)=2.853 E(BOND)=345.284 E(ANGL)=218.082 | | E(DIHE)=876.599 E(IMPR)=55.301 E(VDW )=645.489 E(ELEC)=-18364.819 | | E(HARM)=178.134 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=29.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-16018.349 grad(E)=3.638 E(BOND)=355.158 E(ANGL)=220.194 | | E(DIHE)=876.397 E(IMPR)=55.199 E(VDW )=645.222 E(ELEC)=-18387.294 | | E(HARM)=184.023 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=30.106 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-16077.677 grad(E)=3.505 E(BOND)=361.061 E(ANGL)=219.505 | | E(DIHE)=874.748 E(IMPR)=54.733 E(VDW )=636.619 E(ELEC)=-18477.396 | | E(HARM)=210.449 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=39.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16078.604 grad(E)=3.098 E(BOND)=356.036 E(ANGL)=217.833 | | E(DIHE)=874.918 E(IMPR)=54.675 E(VDW )=636.980 E(ELEC)=-18467.445 | | E(HARM)=207.270 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=38.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16120.335 grad(E)=2.964 E(BOND)=376.715 E(ANGL)=225.108 | | E(DIHE)=872.953 E(IMPR)=55.691 E(VDW )=638.068 E(ELEC)=-18564.128 | | E(HARM)=228.305 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=44.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16120.381 grad(E)=2.870 E(BOND)=375.049 E(ANGL)=224.636 | | E(DIHE)=873.014 E(IMPR)=55.647 E(VDW )=637.966 E(ELEC)=-18561.014 | | E(HARM)=227.589 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=44.312 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16160.883 grad(E)=2.428 E(BOND)=387.625 E(ANGL)=225.694 | | E(DIHE)=871.215 E(IMPR)=56.813 E(VDW )=643.439 E(ELEC)=-18639.162 | | E(HARM)=246.238 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=45.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16161.617 grad(E)=2.744 E(BOND)=393.690 E(ANGL)=226.715 | | E(DIHE)=870.947 E(IMPR)=57.037 E(VDW )=644.454 E(ELEC)=-18651.233 | | E(HARM)=249.282 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=45.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16202.069 grad(E)=2.710 E(BOND)=395.241 E(ANGL)=222.317 | | E(DIHE)=868.631 E(IMPR)=58.480 E(VDW )=653.878 E(ELEC)=-18713.707 | | E(HARM)=269.662 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=41.645 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16202.402 grad(E)=2.954 E(BOND)=397.840 E(ANGL)=222.684 | | E(DIHE)=868.410 E(IMPR)=58.659 E(VDW )=654.956 E(ELEC)=-18719.939 | | E(HARM)=271.816 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=41.276 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16245.755 grad(E)=2.611 E(BOND)=400.191 E(ANGL)=233.349 | | E(DIHE)=865.762 E(IMPR)=60.223 E(VDW )=667.413 E(ELEC)=-18805.454 | | E(HARM)=295.703 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=35.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16245.900 grad(E)=2.760 E(BOND)=401.878 E(ANGL)=234.612 | | E(DIHE)=865.607 E(IMPR)=60.348 E(VDW )=668.337 E(ELEC)=-18810.719 | | E(HARM)=297.268 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=34.748 | | 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 | ------------------------------------------------------------------------------- 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 =-16543.169 grad(E)=2.742 E(BOND)=401.878 E(ANGL)=234.612 | | E(DIHE)=865.607 E(IMPR)=60.348 E(VDW )=668.337 E(ELEC)=-18810.719 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=34.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16551.967 grad(E)=2.140 E(BOND)=393.269 E(ANGL)=232.797 | | E(DIHE)=865.553 E(IMPR)=60.280 E(VDW )=667.302 E(ELEC)=-18808.058 | | E(HARM)=0.005 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=35.077 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16563.974 grad(E)=2.034 E(BOND)=379.517 E(ANGL)=228.949 | | E(DIHE)=865.389 E(IMPR)=60.076 E(VDW )=664.171 E(ELEC)=-18799.643 | | E(HARM)=0.094 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=36.153 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16581.638 grad(E)=1.465 E(BOND)=366.849 E(ANGL)=225.585 | | E(DIHE)=865.114 E(IMPR)=59.796 E(VDW )=660.609 E(ELEC)=-18798.352 | | E(HARM)=0.227 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=37.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16589.046 grad(E)=2.099 E(BOND)=361.398 E(ANGL)=224.097 | | E(DIHE)=864.799 E(IMPR)=59.523 E(VDW )=656.809 E(ELEC)=-18796.831 | | E(HARM)=0.542 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=39.747 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16611.688 grad(E)=2.289 E(BOND)=352.793 E(ANGL)=224.712 | | E(DIHE)=864.070 E(IMPR)=59.434 E(VDW )=652.878 E(ELEC)=-18811.502 | | E(HARM)=1.625 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=42.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-16611.922 grad(E)=2.065 E(BOND)=351.932 E(ANGL)=224.189 | | E(DIHE)=864.135 E(IMPR)=59.429 E(VDW )=653.195 E(ELEC)=-18810.153 | | E(HARM)=1.490 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=42.192 | | 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 567953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16636.758 grad(E)=2.176 E(BOND)=347.564 E(ANGL)=219.781 | | E(DIHE)=863.694 E(IMPR)=59.589 E(VDW )=653.814 E(ELEC)=-18828.235 | | E(HARM)=3.108 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=41.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16637.236 grad(E)=2.494 E(BOND)=349.203 E(ANGL)=219.895 | | E(DIHE)=863.629 E(IMPR)=59.641 E(VDW )=653.975 E(ELEC)=-18831.119 | | E(HARM)=3.445 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=41.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16672.165 grad(E)=1.985 E(BOND)=356.850 E(ANGL)=220.267 | | E(DIHE)=862.727 E(IMPR)=60.465 E(VDW )=660.306 E(ELEC)=-18880.491 | | E(HARM)=6.305 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=38.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-16677.881 grad(E)=2.800 E(BOND)=371.601 E(ANGL)=223.859 | | E(DIHE)=862.202 E(IMPR)=61.122 E(VDW )=664.759 E(ELEC)=-18910.363 | | E(HARM)=8.611 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=37.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16715.938 grad(E)=2.837 E(BOND)=399.466 E(ANGL)=230.615 | | E(DIHE)=860.599 E(IMPR)=62.594 E(VDW )=679.216 E(ELEC)=-19001.868 | | E(HARM)=16.553 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=34.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16716.094 grad(E)=2.668 E(BOND)=396.073 E(ANGL)=229.788 | | E(DIHE)=860.693 E(IMPR)=62.488 E(VDW )=678.259 E(ELEC)=-18996.367 | | E(HARM)=15.982 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=34.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16749.972 grad(E)=2.655 E(BOND)=406.702 E(ANGL)=227.878 | | E(DIHE)=859.131 E(IMPR)=63.569 E(VDW )=688.396 E(ELEC)=-19056.581 | | E(HARM)=24.603 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=34.963 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-16749.981 grad(E)=2.613 E(BOND)=406.132 E(ANGL)=227.812 | | E(DIHE)=859.156 E(IMPR)=63.548 E(VDW )=688.223 E(ELEC)=-19055.613 | | E(HARM)=24.445 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=34.956 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16788.338 grad(E)=2.343 E(BOND)=405.352 E(ANGL)=230.061 | | E(DIHE)=857.316 E(IMPR)=64.248 E(VDW )=696.708 E(ELEC)=-19115.310 | | E(HARM)=34.213 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=37.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-16789.519 grad(E)=2.782 E(BOND)=410.020 E(ANGL)=231.769 | | E(DIHE)=856.938 E(IMPR)=64.434 E(VDW )=698.721 E(ELEC)=-19127.865 | | E(HARM)=36.544 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=38.265 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16833.123 grad(E)=2.664 E(BOND)=394.436 E(ANGL)=238.648 | | E(DIHE)=854.752 E(IMPR)=64.479 E(VDW )=709.951 E(ELEC)=-19190.335 | | E(HARM)=51.119 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=42.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-16833.606 grad(E)=2.952 E(BOND)=395.657 E(ANGL)=240.516 | | E(DIHE)=854.508 E(IMPR)=64.516 E(VDW )=711.444 E(ELEC)=-19197.703 | | E(HARM)=53.047 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=42.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-16868.705 grad(E)=3.172 E(BOND)=374.801 E(ANGL)=247.356 | | E(DIHE)=851.761 E(IMPR)=64.792 E(VDW )=729.080 E(ELEC)=-19255.665 | | E(HARM)=72.635 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=43.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-16870.270 grad(E)=2.591 E(BOND)=373.037 E(ANGL)=244.626 | | E(DIHE)=852.226 E(IMPR)=64.695 E(VDW )=725.902 E(ELEC)=-19245.659 | | E(HARM)=68.975 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=43.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-16905.819 grad(E)=2.212 E(BOND)=367.505 E(ANGL)=245.265 | | E(DIHE)=850.663 E(IMPR)=64.151 E(VDW )=740.330 E(ELEC)=-19298.043 | | E(HARM)=81.885 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=40.762 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16908.794 grad(E)=2.852 E(BOND)=372.990 E(ANGL)=247.471 | | E(DIHE)=850.063 E(IMPR)=64.033 E(VDW )=746.217 E(ELEC)=-19318.374 | | E(HARM)=87.315 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=39.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16946.401 grad(E)=2.699 E(BOND)=385.553 E(ANGL)=248.432 | | E(DIHE)=848.054 E(IMPR)=63.510 E(VDW )=768.870 E(ELEC)=-19407.020 | | E(HARM)=107.591 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=36.259 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16946.428 grad(E)=2.632 E(BOND)=384.528 E(ANGL)=248.235 | | E(DIHE)=848.106 E(IMPR)=63.514 E(VDW )=768.238 E(ELEC)=-19404.702 | | E(HARM)=107.022 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=36.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16981.913 grad(E)=2.453 E(BOND)=396.865 E(ANGL)=236.404 | | E(DIHE)=846.596 E(IMPR)=63.161 E(VDW )=785.490 E(ELEC)=-19471.620 | | E(HARM)=124.096 E(CDIH)=1.907 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-16982.449 grad(E)=2.749 E(BOND)=401.653 E(ANGL)=235.637 | | E(DIHE)=846.392 E(IMPR)=63.152 E(VDW )=788.020 E(ELEC)=-19480.949 | | E(HARM)=126.638 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=35.061 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17019.420 grad(E)=2.623 E(BOND)=419.720 E(ANGL)=227.028 | | E(DIHE)=844.938 E(IMPR)=63.001 E(VDW )=803.449 E(ELEC)=-19564.715 | | E(HARM)=146.897 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=37.995 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17019.438 grad(E)=2.677 E(BOND)=420.684 E(ANGL)=227.011 | | E(DIHE)=844.907 E(IMPR)=63.005 E(VDW )=803.822 E(ELEC)=-19566.623 | | E(HARM)=147.389 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=38.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-17052.467 grad(E)=2.549 E(BOND)=424.741 E(ANGL)=223.838 | | E(DIHE)=843.192 E(IMPR)=63.844 E(VDW )=813.367 E(ELEC)=-19634.912 | | E(HARM)=167.100 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=44.102 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17052.519 grad(E)=2.459 E(BOND)=423.667 E(ANGL)=223.727 | | E(DIHE)=843.256 E(IMPR)=63.800 E(VDW )=812.951 E(ELEC)=-19632.296 | | E(HARM)=166.302 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=43.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-17080.463 grad(E)=2.272 E(BOND)=408.360 E(ANGL)=217.855 | | E(DIHE)=842.019 E(IMPR)=64.983 E(VDW )=820.656 E(ELEC)=-19664.364 | | E(HARM)=181.364 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=47.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17080.498 grad(E)=2.345 E(BOND)=408.517 E(ANGL)=217.812 | | E(DIHE)=841.974 E(IMPR)=65.034 E(VDW )=820.969 E(ELEC)=-19665.549 | | E(HARM)=181.949 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=47.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17105.078 grad(E)=2.513 E(BOND)=400.424 E(ANGL)=223.024 | | E(DIHE)=840.428 E(IMPR)=66.814 E(VDW )=826.462 E(ELEC)=-19705.952 | | E(HARM)=195.288 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=47.025 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17105.083 grad(E)=2.480 E(BOND)=400.279 E(ANGL)=222.886 | | E(DIHE)=840.449 E(IMPR)=66.786 E(VDW )=826.376 E(ELEC)=-19705.377 | | E(HARM)=195.088 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=47.031 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17132.769 grad(E)=1.992 E(BOND)=392.123 E(ANGL)=231.146 | | E(DIHE)=838.524 E(IMPR)=68.938 E(VDW )=828.694 E(ELEC)=-19745.459 | | E(HARM)=207.700 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=43.907 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-17133.206 grad(E)=2.204 E(BOND)=393.465 E(ANGL)=232.933 | | E(DIHE)=838.254 E(IMPR)=69.270 E(VDW )=829.161 E(ELEC)=-19751.187 | | E(HARM)=209.618 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=43.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-17155.893 grad(E)=2.231 E(BOND)=389.025 E(ANGL)=235.170 | | E(DIHE)=836.451 E(IMPR)=71.199 E(VDW )=830.962 E(ELEC)=-19779.962 | | E(HARM)=219.492 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=39.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-17155.982 grad(E)=2.354 E(BOND)=389.740 E(ANGL)=235.568 | | E(DIHE)=836.334 E(IMPR)=71.337 E(VDW )=831.143 E(ELEC)=-19781.887 | | E(HARM)=220.191 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=39.662 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17179.076 grad(E)=2.177 E(BOND)=403.236 E(ANGL)=247.242 | | E(DIHE)=834.693 E(IMPR)=73.358 E(VDW )=831.367 E(ELEC)=-19838.403 | | E(HARM)=230.031 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=36.978 | | 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] : -19.77616 -6.88270 5.39318 velocity [A/ps] : 0.00663 -0.00953 0.00220 ang. mom. [amu A/ps] : 73804.69984 11085.53110 160096.81592 kin. ener. [Kcal/mol] : 0.04870 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77616 -6.88270 5.39318 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15678.524 E(kin)=1730.583 temperature=99.482 | | Etotal =-17409.107 grad(E)=2.288 E(BOND)=403.236 E(ANGL)=247.242 | | E(DIHE)=834.693 E(IMPR)=73.358 E(VDW )=831.367 E(ELEC)=-19838.403 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=36.978 | | 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 569215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14107.500 E(kin)=1551.811 temperature=89.206 | | Etotal =-15659.311 grad(E)=16.359 E(BOND)=925.947 E(ANGL)=603.603 | | E(DIHE)=831.752 E(IMPR)=91.100 E(VDW )=813.391 E(ELEC)=-19552.618 | | E(HARM)=569.614 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=53.026 | | 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)=-14689.040 E(kin)=1487.029 temperature=85.482 | | Etotal =-16176.068 grad(E)=13.604 E(BOND)=735.695 E(ANGL)=508.494 | | E(DIHE)=834.544 E(IMPR)=82.994 E(VDW )=850.194 E(ELEC)=-19674.544 | | E(HARM)=436.365 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=46.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=502.022 E(kin)=179.355 temperature=10.310 | | Etotal =408.377 grad(E)=2.364 E(BOND)=97.526 E(ANGL)=84.433 | | E(DIHE)=1.120 E(IMPR)=5.147 E(VDW )=25.239 E(ELEC)=97.003 | | E(HARM)=194.441 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=4.671 | | 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 569581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14343.926 E(kin)=1752.725 temperature=100.755 | | Etotal =-16096.651 grad(E)=15.579 E(BOND)=740.507 E(ANGL)=609.380 | | E(DIHE)=820.438 E(IMPR)=92.979 E(VDW )=940.896 E(ELEC)=-19876.683 | | E(HARM)=530.250 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=41.489 | | 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)=-14201.429 E(kin)=1786.177 temperature=102.678 | | Etotal =-15987.606 grad(E)=14.753 E(BOND)=782.061 E(ANGL)=570.729 | | E(DIHE)=826.171 E(IMPR)=95.325 E(VDW )=867.854 E(ELEC)=-19744.477 | | E(HARM)=564.673 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=45.622 | | 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)=77.408 E(kin)=121.951 temperature=7.010 | | Etotal =143.228 grad(E)=1.595 E(BOND)=81.570 E(ANGL)=62.724 | | E(DIHE)=2.297 E(IMPR)=1.993 E(VDW )=42.481 E(ELEC)=111.743 | | E(HARM)=20.582 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14445.234 E(kin)=1636.603 temperature=94.080 | | Etotal =-16081.837 grad(E)=14.178 E(BOND)=758.878 E(ANGL)=539.612 | | E(DIHE)=830.357 E(IMPR)=89.159 E(VDW )=859.024 E(ELEC)=-19709.511 | | E(HARM)=500.519 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=46.035 | | 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 100 steps ----------------------- | E(kin)+E(total)=434.108 E(kin)=214.226 temperature=12.315 | | Etotal =320.191 grad(E)=2.097 E(BOND)=92.844 E(ANGL)=80.622 | | E(DIHE)=4.560 E(IMPR)=7.297 E(VDW )=36.038 E(ELEC)=110.321 | | E(HARM)=152.418 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14311.153 E(kin)=1823.405 temperature=104.818 | | Etotal =-16134.558 grad(E)=13.432 E(BOND)=747.071 E(ANGL)=514.517 | | E(DIHE)=825.629 E(IMPR)=91.734 E(VDW )=836.237 E(ELEC)=-19740.120 | | E(HARM)=533.810 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=51.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14330.716 E(kin)=1736.257 temperature=99.809 | | Etotal =-16066.974 grad(E)=14.384 E(BOND)=767.185 E(ANGL)=559.132 | | E(DIHE)=823.995 E(IMPR)=89.992 E(VDW )=885.151 E(ELEC)=-19785.706 | | E(HARM)=540.972 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=48.130 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.711 E(kin)=102.698 temperature=5.904 | | Etotal =99.217 grad(E)=1.341 E(BOND)=76.186 E(ANGL)=45.543 | | E(DIHE)=2.935 E(IMPR)=2.513 E(VDW )=25.942 E(ELEC)=39.118 | | E(HARM)=7.410 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=3.863 | | 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)=-14407.062 E(kin)=1669.821 temperature=95.990 | | Etotal =-16076.883 grad(E)=14.247 E(BOND)=761.647 E(ANGL)=546.118 | | E(DIHE)=828.236 E(IMPR)=89.437 E(VDW )=867.733 E(ELEC)=-19734.909 | | E(HARM)=514.003 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=46.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=358.698 E(kin)=190.572 temperature=10.955 | | Etotal =267.729 grad(E)=1.881 E(BOND)=87.731 E(ANGL)=71.480 | | E(DIHE)=5.072 E(IMPR)=6.144 E(VDW )=35.240 E(ELEC)=99.569 | | E(HARM)=125.974 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=4.244 | | 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 569394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14367.052 E(kin)=1685.892 temperature=96.913 | | Etotal =-16052.944 grad(E)=14.850 E(BOND)=779.400 E(ANGL)=544.254 | | E(DIHE)=836.689 E(IMPR)=90.825 E(VDW )=894.037 E(ELEC)=-19768.007 | | E(HARM)=523.554 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=42.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14345.115 E(kin)=1748.001 temperature=100.484 | | Etotal =-16093.116 grad(E)=14.396 E(BOND)=751.525 E(ANGL)=557.605 | | E(DIHE)=832.888 E(IMPR)=91.832 E(VDW )=866.831 E(ELEC)=-19770.396 | | E(HARM)=526.890 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=46.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.414 E(kin)=72.927 temperature=4.192 | | Etotal =68.953 grad(E)=0.805 E(BOND)=55.463 E(ANGL)=31.676 | | E(DIHE)=4.611 E(IMPR)=1.551 E(VDW )=19.391 E(ELEC)=29.057 | | E(HARM)=3.340 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=3.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14391.575 E(kin)=1689.366 temperature=97.113 | | Etotal =-16080.941 grad(E)=14.284 E(BOND)=759.117 E(ANGL)=548.990 | | E(DIHE)=829.399 E(IMPR)=90.036 E(VDW )=867.507 E(ELEC)=-19743.781 | | E(HARM)=517.225 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=46.574 | | 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 200 steps ----------------------- | E(kin)+E(total)=311.881 E(kin)=172.377 temperature=9.909 | | Etotal =234.515 grad(E)=1.680 E(BOND)=80.999 E(ANGL)=64.091 | | E(DIHE)=5.354 E(IMPR)=5.476 E(VDW )=32.024 E(ELEC)=88.785 | | E(HARM)=109.252 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=4.143 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77617 -6.88089 5.39475 velocity [A/ps] : 0.00176 0.04028 -0.02460 ang. mom. [amu A/ps] : 67013.85032 -45009.48225 -26986.46456 kin. ener. [Kcal/mol] : 0.77790 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] : -19.77617 -6.88089 5.39475 velocity [A/ps] : 0.01548 0.02612 -0.02340 ang. mom. [amu A/ps] : 19818.29677 -2155.19698 11339.54784 kin. ener. [Kcal/mol] : 0.51235 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77617 -6.88089 5.39475 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13049.528 E(kin)=3526.970 temperature=202.748 | | Etotal =-16576.498 grad(E)=14.571 E(BOND)=779.400 E(ANGL)=544.254 | | E(DIHE)=836.689 E(IMPR)=90.825 E(VDW )=894.037 E(ELEC)=-19768.007 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=42.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10821.477 E(kin)=3305.803 temperature=190.034 | | Etotal =-14127.279 grad(E)=23.399 E(BOND)=1468.399 E(ANGL)=1005.603 | | E(DIHE)=824.649 E(IMPR)=118.042 E(VDW )=832.844 E(ELEC)=-19461.254 | | E(HARM)=1014.733 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=62.884 | | 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)=-11691.633 E(kin)=3114.709 temperature=179.049 | | Etotal =-14806.342 grad(E)=21.440 E(BOND)=1266.392 E(ANGL)=888.692 | | E(DIHE)=829.736 E(IMPR)=103.365 E(VDW )=920.167 E(ELEC)=-19668.682 | | E(HARM)=796.784 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=51.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=724.419 E(kin)=215.871 temperature=12.409 | | Etotal =603.448 grad(E)=1.734 E(BOND)=132.012 E(ANGL)=102.557 | | E(DIHE)=4.365 E(IMPR)=8.164 E(VDW )=46.334 E(ELEC)=127.898 | | E(HARM)=341.805 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=5.809 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10923.046 E(kin)=3503.610 temperature=201.405 | | Etotal =-14426.655 grad(E)=23.382 E(BOND)=1346.747 E(ANGL)=1038.316 | | E(DIHE)=816.937 E(IMPR)=108.346 E(VDW )=963.617 E(ELEC)=-19681.506 | | E(HARM)=927.367 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=49.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10847.880 E(kin)=3502.532 temperature=201.343 | | Etotal =-14350.412 grad(E)=22.853 E(BOND)=1378.327 E(ANGL)=975.999 | | E(DIHE)=820.912 E(IMPR)=109.322 E(VDW )=920.581 E(ELEC)=-19589.919 | | E(HARM)=974.252 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=54.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.156 E(kin)=120.463 temperature=6.925 | | Etotal =122.291 grad(E)=0.956 E(BOND)=99.185 E(ANGL)=64.302 | | E(DIHE)=4.831 E(IMPR)=2.365 E(VDW )=38.116 E(ELEC)=61.082 | | E(HARM)=25.396 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=5.881 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11269.757 E(kin)=3308.620 temperature=190.196 | | Etotal =-14578.377 grad(E)=22.147 E(BOND)=1322.360 E(ANGL)=932.345 | | E(DIHE)=825.324 E(IMPR)=106.343 E(VDW )=920.374 E(ELEC)=-19629.300 | | E(HARM)=885.518 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=52.843 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=664.070 E(kin)=261.070 temperature=15.008 | | Etotal =491.447 grad(E)=1.568 E(BOND)=129.479 E(ANGL)=96.083 | | E(DIHE)=6.377 E(IMPR)=6.708 E(VDW )=42.425 E(ELEC)=107.682 | | E(HARM)=258.092 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=5.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10878.682 E(kin)=3462.668 temperature=199.051 | | Etotal =-14341.350 grad(E)=22.617 E(BOND)=1403.744 E(ANGL)=944.314 | | E(DIHE)=829.649 E(IMPR)=104.453 E(VDW )=882.512 E(ELEC)=-19539.829 | | E(HARM)=972.512 E(CDIH)=7.470 E(NCS )=0.000 E(NOE )=53.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10927.090 E(kin)=3470.229 temperature=199.486 | | Etotal =-14397.319 grad(E)=22.655 E(BOND)=1362.551 E(ANGL)=967.240 | | E(DIHE)=822.170 E(IMPR)=103.369 E(VDW )=925.881 E(ELEC)=-19559.914 | | E(HARM)=923.967 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=51.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.816 E(kin)=101.215 temperature=5.818 | | Etotal =100.885 grad(E)=0.793 E(BOND)=80.953 E(ANGL)=44.985 | | E(DIHE)=4.483 E(IMPR)=2.363 E(VDW )=23.905 E(ELEC)=48.933 | | E(HARM)=22.229 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=7.004 | | 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)=-11155.534 E(kin)=3362.490 temperature=193.292 | | Etotal =-14518.024 grad(E)=22.316 E(BOND)=1335.757 E(ANGL)=943.977 | | E(DIHE)=824.273 E(IMPR)=105.352 E(VDW )=922.209 E(ELEC)=-19606.171 | | E(HARM)=898.334 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=52.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=565.902 E(kin)=233.788 temperature=13.439 | | Etotal =414.356 grad(E)=1.381 E(BOND)=117.132 E(ANGL)=84.261 | | E(DIHE)=6.001 E(IMPR)=5.816 E(VDW )=37.379 E(ELEC)=97.971 | | E(HARM)=211.899 E(CDIH)=1.629 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 | ------------------------------------------------------------------------------- NBONDS: found 569244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11013.377 E(kin)=3552.552 temperature=204.218 | | Etotal =-14565.929 grad(E)=21.929 E(BOND)=1301.800 E(ANGL)=924.856 | | E(DIHE)=832.609 E(IMPR)=101.528 E(VDW )=899.194 E(ELEC)=-19535.177 | | E(HARM)=851.735 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=52.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10903.775 E(kin)=3504.325 temperature=201.446 | | Etotal =-14408.100 grad(E)=22.691 E(BOND)=1356.256 E(ANGL)=959.441 | | E(DIHE)=831.973 E(IMPR)=105.223 E(VDW )=898.139 E(ELEC)=-19543.961 | | E(HARM)=927.468 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=51.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.938 E(kin)=73.813 temperature=4.243 | | Etotal =92.746 grad(E)=0.556 E(BOND)=73.722 E(ANGL)=32.906 | | E(DIHE)=2.592 E(IMPR)=1.571 E(VDW )=13.473 E(ELEC)=43.023 | | E(HARM)=47.463 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=6.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11092.594 E(kin)=3397.949 temperature=195.331 | | Etotal =-14490.543 grad(E)=22.410 E(BOND)=1340.882 E(ANGL)=947.843 | | E(DIHE)=826.198 E(IMPR)=105.319 E(VDW )=916.192 E(ELEC)=-19590.619 | | E(HARM)=905.618 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=52.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=502.522 E(kin)=214.772 temperature=12.346 | | Etotal =364.944 grad(E)=1.238 E(BOND)=108.294 E(ANGL)=75.103 | | E(DIHE)=6.310 E(IMPR)=5.098 E(VDW )=34.668 E(ELEC)=91.581 | | E(HARM)=185.467 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=6.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77533 -6.88372 5.39220 velocity [A/ps] : -0.03029 0.01347 -0.00331 ang. mom. [amu A/ps] : 209943.79771 72649.87180 -74312.17468 kin. ener. [Kcal/mol] : 0.38711 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] : -19.77533 -6.88372 5.39220 velocity [A/ps] : -0.01375 0.02907 0.00562 ang. mom. [amu A/ps] : -79906.79262 28108.90997 182243.34790 kin. ener. [Kcal/mol] : 0.37151 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77533 -6.88372 5.39220 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10208.198 E(kin)=5209.467 temperature=299.466 | | Etotal =-15417.665 grad(E)=21.540 E(BOND)=1301.800 E(ANGL)=924.856 | | E(DIHE)=832.609 E(IMPR)=101.528 E(VDW )=899.194 E(ELEC)=-19535.177 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=52.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7294.850 E(kin)=4947.637 temperature=284.414 | | Etotal =-12242.487 grad(E)=29.730 E(BOND)=2134.123 E(ANGL)=1426.743 | | E(DIHE)=838.171 E(IMPR)=127.138 E(VDW )=790.577 E(ELEC)=-19105.964 | | E(HARM)=1483.411 E(CDIH)=6.106 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8504.168 E(kin)=4739.809 temperature=272.467 | | Etotal =-13243.977 grad(E)=27.380 E(BOND)=1814.923 E(ANGL)=1248.653 | | E(DIHE)=836.638 E(IMPR)=111.075 E(VDW )=884.114 E(ELEC)=-19338.723 | | E(HARM)=1131.948 E(CDIH)=7.859 E(NCS )=0.000 E(NOE )=59.537 | | 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)=946.794 E(kin)=235.616 temperature=13.544 | | Etotal =821.467 grad(E)=1.712 E(BOND)=155.075 E(ANGL)=118.178 | | E(DIHE)=2.091 E(IMPR)=8.464 E(VDW )=78.007 E(ELEC)=197.897 | | E(HARM)=485.080 E(CDIH)=1.875 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 570351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7392.394 E(kin)=5294.903 temperature=304.377 | | Etotal =-12687.297 grad(E)=29.444 E(BOND)=2005.803 E(ANGL)=1445.120 | | E(DIHE)=835.126 E(IMPR)=121.946 E(VDW )=1000.713 E(ELEC)=-19474.898 | | E(HARM)=1319.052 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=55.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7266.711 E(kin)=5244.949 temperature=301.505 | | Etotal =-12511.660 grad(E)=29.139 E(BOND)=2007.043 E(ANGL)=1403.962 | | E(DIHE)=832.913 E(IMPR)=122.515 E(VDW )=919.573 E(ELEC)=-19209.600 | | E(HARM)=1347.475 E(CDIH)=8.878 E(NCS )=0.000 E(NOE )=55.583 | | 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)=49.889 E(kin)=104.473 temperature=6.006 | | Etotal =124.729 grad(E)=0.667 E(BOND)=94.624 E(ANGL)=64.150 | | E(DIHE)=2.718 E(IMPR)=4.818 E(VDW )=52.570 E(ELEC)=105.028 | | E(HARM)=39.221 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=6.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7885.440 E(kin)=4992.379 temperature=286.986 | | Etotal =-12877.818 grad(E)=28.260 E(BOND)=1910.983 E(ANGL)=1326.308 | | E(DIHE)=834.776 E(IMPR)=116.795 E(VDW )=901.843 E(ELEC)=-19274.162 | | E(HARM)=1239.711 E(CDIH)=8.368 E(NCS )=0.000 E(NOE )=57.560 | | 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 100 steps ----------------------- | E(kin)+E(total)=912.293 E(kin)=311.458 temperature=17.904 | | Etotal =692.282 grad(E)=1.569 E(BOND)=160.401 E(ANGL)=122.764 | | E(DIHE)=3.058 E(IMPR)=8.952 E(VDW )=68.838 E(ELEC)=171.071 | | E(HARM)=360.601 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=5.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7378.430 E(kin)=5139.881 temperature=295.466 | | Etotal =-12518.311 grad(E)=28.966 E(BOND)=1981.623 E(ANGL)=1377.975 | | E(DIHE)=837.765 E(IMPR)=130.494 E(VDW )=816.156 E(ELEC)=-19129.066 | | E(HARM)=1389.283 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=65.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7463.092 E(kin)=5210.823 temperature=299.544 | | Etotal =-12673.915 grad(E)=28.823 E(BOND)=1963.944 E(ANGL)=1374.865 | | E(DIHE)=833.675 E(IMPR)=119.143 E(VDW )=912.360 E(ELEC)=-19248.869 | | E(HARM)=1299.308 E(CDIH)=9.566 E(NCS )=0.000 E(NOE )=62.092 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.999 E(kin)=88.964 temperature=5.114 | | Etotal =98.535 grad(E)=0.567 E(BOND)=75.218 E(ANGL)=47.487 | | E(DIHE)=5.629 E(IMPR)=5.585 E(VDW )=63.821 E(ELEC)=87.670 | | E(HARM)=41.443 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=5.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7744.657 E(kin)=5065.194 temperature=291.172 | | Etotal =-12809.851 grad(E)=28.447 E(BOND)=1928.637 E(ANGL)=1342.493 | | E(DIHE)=834.409 E(IMPR)=117.577 E(VDW )=905.349 E(ELEC)=-19265.731 | | E(HARM)=1259.577 E(CDIH)=8.768 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=771.329 E(kin)=279.129 temperature=16.046 | | Etotal =576.176 grad(E)=1.349 E(BOND)=140.220 E(ANGL)=106.409 | | E(DIHE)=4.131 E(IMPR)=8.065 E(VDW )=67.390 E(ELEC)=149.045 | | E(HARM)=296.733 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=5.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7446.127 E(kin)=5356.720 temperature=307.931 | | Etotal =-12802.847 grad(E)=27.969 E(BOND)=1794.417 E(ANGL)=1333.870 | | E(DIHE)=852.640 E(IMPR)=118.448 E(VDW )=935.255 E(ELEC)=-19154.111 | | E(HARM)=1254.608 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=58.733 | | 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)=-7359.327 E(kin)=5235.406 temperature=300.957 | | Etotal =-12594.733 grad(E)=28.917 E(BOND)=1970.529 E(ANGL)=1369.273 | | E(DIHE)=844.254 E(IMPR)=125.530 E(VDW )=898.541 E(ELEC)=-19197.216 | | E(HARM)=1328.230 E(CDIH)=8.662 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.863 E(kin)=78.540 temperature=4.515 | | Etotal =96.268 grad(E)=0.582 E(BOND)=83.956 E(ANGL)=35.671 | | E(DIHE)=7.424 E(IMPR)=3.967 E(VDW )=50.236 E(ELEC)=75.070 | | E(HARM)=60.803 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7648.325 E(kin)=5107.747 temperature=293.618 | | Etotal =-12756.071 grad(E)=28.565 E(BOND)=1939.110 E(ANGL)=1349.188 | | E(DIHE)=836.870 E(IMPR)=119.566 E(VDW )=903.647 E(ELEC)=-19248.602 | | E(HARM)=1276.740 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=58.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=688.879 E(kin)=255.752 temperature=14.702 | | Etotal =509.880 grad(E)=1.221 E(BOND)=129.759 E(ANGL)=94.577 | | E(DIHE)=6.690 E(IMPR)=8.036 E(VDW )=63.606 E(ELEC)=137.658 | | E(HARM)=260.473 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=5.964 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77349 -6.88400 5.39431 velocity [A/ps] : -0.01819 0.02585 -0.01742 ang. mom. [amu A/ps] : -61078.82413-273717.56948 177877.01238 kin. ener. [Kcal/mol] : 0.45427 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] : -19.77349 -6.88400 5.39431 velocity [A/ps] : 0.02531 -0.02046 0.00033 ang. mom. [amu A/ps] : -27730.93508 65790.77182-252001.19421 kin. ener. [Kcal/mol] : 0.36941 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77349 -6.88400 5.39431 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7050.014 E(kin)=7007.441 temperature=402.822 | | Etotal =-14057.455 grad(E)=27.492 E(BOND)=1794.417 E(ANGL)=1333.870 | | E(DIHE)=852.640 E(IMPR)=118.448 E(VDW )=935.255 E(ELEC)=-19154.111 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=58.733 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3803.654 E(kin)=6682.251 temperature=384.129 | | Etotal =-10485.905 grad(E)=34.858 E(BOND)=2713.069 E(ANGL)=1847.075 | | E(DIHE)=844.548 E(IMPR)=145.651 E(VDW )=785.730 E(ELEC)=-18768.899 | | E(HARM)=1855.623 E(CDIH)=10.981 E(NCS )=0.000 E(NOE )=80.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5164.534 E(kin)=6423.111 temperature=369.232 | | Etotal =-11587.645 grad(E)=32.400 E(BOND)=2348.575 E(ANGL)=1708.988 | | E(DIHE)=848.021 E(IMPR)=134.405 E(VDW )=932.165 E(ELEC)=-19062.117 | | E(HARM)=1428.640 E(CDIH)=10.033 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 50 steps ----------------------- | E(kin)+E(total)=1092.846 E(kin)=276.490 temperature=15.894 | | Etotal =962.139 grad(E)=1.604 E(BOND)=180.420 E(ANGL)=131.922 | | E(DIHE)=2.857 E(IMPR)=8.129 E(VDW )=84.935 E(ELEC)=189.221 | | E(HARM)=620.545 E(CDIH)=3.545 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 570969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3749.227 E(kin)=6928.203 temperature=398.267 | | Etotal =-10677.430 grad(E)=34.654 E(BOND)=2590.661 E(ANGL)=1916.008 | | E(DIHE)=833.714 E(IMPR)=140.229 E(VDW )=1007.096 E(ELEC)=-18984.504 | | E(HARM)=1743.222 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=62.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3756.794 E(kin)=6955.905 temperature=399.860 | | Etotal =-10712.699 grad(E)=34.095 E(BOND)=2570.448 E(ANGL)=1852.326 | | E(DIHE)=834.527 E(IMPR)=138.820 E(VDW )=870.885 E(ELEC)=-18796.373 | | E(HARM)=1736.271 E(CDIH)=10.964 E(NCS )=0.000 E(NOE )=69.432 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.044 E(kin)=105.800 temperature=6.082 | | Etotal =104.300 grad(E)=0.775 E(BOND)=90.031 E(ANGL)=70.418 | | E(DIHE)=8.946 E(IMPR)=2.814 E(VDW )=72.487 E(ELEC)=89.152 | | E(HARM)=30.765 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=7.138 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4460.664 E(kin)=6689.508 temperature=384.546 | | Etotal =-11150.172 grad(E)=33.247 E(BOND)=2459.511 E(ANGL)=1780.657 | | E(DIHE)=841.274 E(IMPR)=136.613 E(VDW )=901.525 E(ELEC)=-18929.245 | | E(HARM)=1582.456 E(CDIH)=10.499 E(NCS )=0.000 E(NOE )=66.539 | | 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)=1045.294 E(kin)=338.803 temperature=19.476 | | Etotal =812.205 grad(E)=1.518 E(BOND)=180.653 E(ANGL)=127.740 | | E(DIHE)=9.467 E(IMPR)=6.471 E(VDW )=84.694 E(ELEC)=198.825 | | E(HARM)=465.479 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=7.566 | | 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 570831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3861.117 E(kin)=6950.736 temperature=399.562 | | Etotal =-10811.852 grad(E)=33.789 E(BOND)=2525.530 E(ANGL)=1850.826 | | E(DIHE)=840.105 E(IMPR)=128.266 E(VDW )=900.144 E(ELEC)=-18802.392 | | E(HARM)=1671.021 E(CDIH)=13.676 E(NCS )=0.000 E(NOE )=60.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3826.921 E(kin)=6976.237 temperature=401.028 | | Etotal =-10803.157 grad(E)=33.950 E(BOND)=2547.636 E(ANGL)=1821.327 | | E(DIHE)=832.650 E(IMPR)=134.127 E(VDW )=957.852 E(ELEC)=-18842.079 | | E(HARM)=1671.979 E(CDIH)=12.213 E(NCS )=0.000 E(NOE )=61.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.200 E(kin)=89.012 temperature=5.117 | | Etotal =88.001 grad(E)=0.510 E(BOND)=84.416 E(ANGL)=67.268 | | E(DIHE)=6.622 E(IMPR)=4.149 E(VDW )=34.350 E(ELEC)=62.040 | | E(HARM)=25.919 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=6.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4249.416 E(kin)=6785.084 temperature=390.040 | | Etotal =-11034.501 grad(E)=33.482 E(BOND)=2488.886 E(ANGL)=1794.213 | | E(DIHE)=838.399 E(IMPR)=135.784 E(VDW )=920.301 E(ELEC)=-18900.190 | | E(HARM)=1612.297 E(CDIH)=11.070 E(NCS )=0.000 E(NOE )=64.738 | | 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 150 steps ----------------------- | E(kin)+E(total)=904.524 E(kin)=312.147 temperature=17.944 | | Etotal =684.928 grad(E)=1.317 E(BOND)=160.804 E(ANGL)=112.935 | | E(DIHE)=9.534 E(IMPR)=5.918 E(VDW )=76.684 E(ELEC)=171.247 | | E(HARM)=382.691 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=7.677 | | 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 570738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3900.937 E(kin)=7124.574 temperature=409.556 | | Etotal =-11025.511 grad(E)=32.954 E(BOND)=2430.065 E(ANGL)=1762.724 | | E(DIHE)=841.001 E(IMPR)=129.865 E(VDW )=906.597 E(ELEC)=-18775.882 | | E(HARM)=1591.348 E(CDIH)=11.993 E(NCS )=0.000 E(NOE )=76.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3902.007 E(kin)=6968.434 temperature=400.580 | | Etotal =-10870.441 grad(E)=33.866 E(BOND)=2530.303 E(ANGL)=1845.495 | | E(DIHE)=837.772 E(IMPR)=129.632 E(VDW )=859.044 E(ELEC)=-18813.749 | | E(HARM)=1660.137 E(CDIH)=12.193 E(NCS )=0.000 E(NOE )=68.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.957 E(kin)=84.107 temperature=4.835 | | Etotal =85.453 grad(E)=0.487 E(BOND)=90.839 E(ANGL)=57.533 | | E(DIHE)=2.151 E(IMPR)=2.238 E(VDW )=24.551 E(ELEC)=66.288 | | E(HARM)=30.085 E(CDIH)=4.622 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4162.564 E(kin)=6830.922 temperature=392.675 | | Etotal =-10993.486 grad(E)=33.578 E(BOND)=2499.240 E(ANGL)=1807.034 | | E(DIHE)=838.242 E(IMPR)=134.246 E(VDW )=904.987 E(ELEC)=-18878.579 | | E(HARM)=1624.257 E(CDIH)=11.351 E(NCS )=0.000 E(NOE )=65.737 | | 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)=797.846 E(kin)=284.866 temperature=16.375 | | Etotal =598.930 grad(E)=1.178 E(BOND)=147.574 E(ANGL)=104.337 | | E(DIHE)=8.331 E(IMPR)=5.884 E(VDW )=72.557 E(ELEC)=156.505 | | E(HARM)=332.407 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77512 -6.87841 5.38969 velocity [A/ps] : -0.02676 -0.00065 0.01851 ang. mom. [amu A/ps] : 39395.14195-174120.11239 -63570.22861 kin. ener. [Kcal/mol] : 0.36927 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] : -19.77512 -6.87841 5.38969 velocity [A/ps] : -0.03599 -0.02377 0.01493 ang. mom. [amu A/ps] :-289541.55104 -2426.16987-169391.45422 kin. ener. [Kcal/mol] : 0.72634 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77512 -6.87841 5.38969 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3906.681 E(kin)=8710.178 temperature=500.704 | | Etotal =-12616.859 grad(E)=32.433 E(BOND)=2430.065 E(ANGL)=1762.724 | | E(DIHE)=841.001 E(IMPR)=129.865 E(VDW )=906.597 E(ELEC)=-18775.882 | | E(HARM)=0.000 E(CDIH)=11.993 E(NCS )=0.000 E(NOE )=76.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-108.515 E(kin)=8591.499 temperature=493.882 | | Etotal =-8700.014 grad(E)=38.013 E(BOND)=3176.533 E(ANGL)=2193.969 | | E(DIHE)=836.239 E(IMPR)=146.588 E(VDW )=744.046 E(ELEC)=-18190.299 | | E(HARM)=2309.251 E(CDIH)=17.923 E(NCS )=0.000 E(NOE )=65.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1805.373 E(kin)=8073.584 temperature=464.109 | | Etotal =-9878.957 grad(E)=36.391 E(BOND)=2909.562 E(ANGL)=2080.993 | | E(DIHE)=838.510 E(IMPR)=132.829 E(VDW )=851.816 E(ELEC)=-18525.934 | | E(HARM)=1749.964 E(CDIH)=13.829 E(NCS )=0.000 E(NOE )=69.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1298.499 E(kin)=305.498 temperature=17.562 | | Etotal =1195.048 grad(E)=1.592 E(BOND)=213.734 E(ANGL)=150.626 | | E(DIHE)=3.326 E(IMPR)=8.936 E(VDW )=80.636 E(ELEC)=200.138 | | E(HARM)=786.492 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=3.905 | | 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 571100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-339.372 E(kin)=8658.415 temperature=497.728 | | Etotal =-8997.788 grad(E)=38.780 E(BOND)=3199.705 E(ANGL)=2303.635 | | E(DIHE)=838.676 E(IMPR)=149.159 E(VDW )=1001.867 E(ELEC)=-18643.316 | | E(HARM)=2070.714 E(CDIH)=13.042 E(NCS )=0.000 E(NOE )=68.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-204.817 E(kin)=8740.164 temperature=502.428 | | Etotal =-8944.981 grad(E)=38.267 E(BOND)=3184.921 E(ANGL)=2240.410 | | E(DIHE)=835.887 E(IMPR)=144.123 E(VDW )=850.889 E(ELEC)=-18383.279 | | E(HARM)=2100.879 E(CDIH)=15.564 E(NCS )=0.000 E(NOE )=65.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.449 E(kin)=90.203 temperature=5.185 | | Etotal =133.593 grad(E)=0.431 E(BOND)=96.220 E(ANGL)=57.222 | | E(DIHE)=3.722 E(IMPR)=4.738 E(VDW )=77.316 E(ELEC)=103.674 | | E(HARM)=67.380 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=10.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1005.095 E(kin)=8406.874 temperature=483.268 | | Etotal =-9411.969 grad(E)=37.329 E(BOND)=3047.241 E(ANGL)=2160.701 | | E(DIHE)=837.198 E(IMPR)=138.476 E(VDW )=851.352 E(ELEC)=-18454.606 | | E(HARM)=1925.422 E(CDIH)=14.697 E(NCS )=0.000 E(NOE )=67.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1220.057 E(kin)=402.262 temperature=23.124 | | Etotal =970.088 grad(E)=1.496 E(BOND)=215.466 E(ANGL)=139.049 | | E(DIHE)=3.765 E(IMPR)=9.113 E(VDW )=78.995 E(ELEC)=174.612 | | E(HARM)=585.098 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=8.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-243.401 E(kin)=8685.441 temperature=499.282 | | Etotal =-8928.842 grad(E)=38.026 E(BOND)=3155.325 E(ANGL)=2285.366 | | E(DIHE)=829.392 E(IMPR)=160.010 E(VDW )=803.282 E(ELEC)=-18304.886 | | E(HARM)=2056.205 E(CDIH)=10.724 E(NCS )=0.000 E(NOE )=75.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-316.703 E(kin)=8681.043 temperature=499.029 | | Etotal =-8997.745 grad(E)=38.100 E(BOND)=3153.767 E(ANGL)=2256.090 | | E(DIHE)=827.120 E(IMPR)=146.697 E(VDW )=892.565 E(ELEC)=-18431.551 | | E(HARM)=2068.388 E(CDIH)=13.434 E(NCS )=0.000 E(NOE )=75.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.832 E(kin)=88.788 temperature=5.104 | | Etotal =102.542 grad(E)=0.577 E(BOND)=91.856 E(ANGL)=58.275 | | E(DIHE)=3.301 E(IMPR)=8.847 E(VDW )=85.735 E(ELEC)=122.711 | | E(HARM)=15.247 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=7.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-775.631 E(kin)=8498.263 temperature=488.522 | | Etotal =-9273.894 grad(E)=37.586 E(BOND)=3082.750 E(ANGL)=2192.497 | | E(DIHE)=833.839 E(IMPR)=141.216 E(VDW )=865.090 E(ELEC)=-18446.921 | | E(HARM)=1973.077 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=70.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1048.030 E(kin)=356.663 temperature=20.503 | | Etotal =817.933 grad(E)=1.318 E(BOND)=190.486 E(ANGL)=126.664 | | E(DIHE)=5.971 E(IMPR)=9.822 E(VDW )=83.592 E(ELEC)=159.574 | | E(HARM)=482.542 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=8.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-268.625 E(kin)=8846.276 temperature=508.527 | | Etotal =-9114.900 grad(E)=37.264 E(BOND)=2964.169 E(ANGL)=2258.430 | | E(DIHE)=840.611 E(IMPR)=143.155 E(VDW )=937.328 E(ELEC)=-18400.576 | | E(HARM)=2064.984 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=66.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-280.575 E(kin)=8704.955 temperature=500.404 | | Etotal =-8985.530 grad(E)=38.111 E(BOND)=3142.824 E(ANGL)=2255.126 | | E(DIHE)=835.512 E(IMPR)=153.709 E(VDW )=857.491 E(ELEC)=-18393.010 | | E(HARM)=2074.800 E(CDIH)=15.756 E(NCS )=0.000 E(NOE )=72.261 | | 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)=30.844 E(kin)=79.209 temperature=4.553 | | Etotal =80.763 grad(E)=0.493 E(BOND)=83.727 E(ANGL)=55.298 | | E(DIHE)=2.568 E(IMPR)=5.176 E(VDW )=40.849 E(ELEC)=78.262 | | E(HARM)=16.639 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=9.886 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-651.867 E(kin)=8549.936 temperature=491.492 | | Etotal =-9201.803 grad(E)=37.717 E(BOND)=3097.768 E(ANGL)=2208.155 | | E(DIHE)=834.257 E(IMPR)=144.340 E(VDW )=863.190 E(ELEC)=-18433.443 | | E(HARM)=1998.508 E(CDIH)=14.646 E(NCS )=0.000 E(NOE )=70.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=932.719 E(kin)=324.014 temperature=18.626 | | Etotal =720.405 grad(E)=1.189 E(BOND)=172.171 E(ANGL)=116.330 | | E(DIHE)=5.377 E(IMPR)=10.407 E(VDW )=75.291 E(ELEC)=145.513 | | E(HARM)=420.291 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=9.217 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.00996 0.01409 -0.00551 ang. mom. [amu A/ps] : -4347.59018 53074.26115 29120.09912 kin. ener. [Kcal/mol] : 0.11439 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00261 -0.00108 -0.02823 ang. mom. [amu A/ps] : -90762.24607 185588.53346-237748.02418 kin. ener. [Kcal/mol] : 0.28068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/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 14914 exclusions, 5043 interactions(1-4) and 9871 GB exclusions NBONDS: found 570866 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)=-794.644 E(kin)=8704.019 temperature=500.350 | | Etotal =-9498.662 grad(E)=36.854 E(BOND)=2964.169 E(ANGL)=2258.430 | | E(DIHE)=2521.833 E(IMPR)=143.155 E(VDW )=937.328 E(ELEC)=-18400.576 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=66.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-622.648 E(kin)=8822.045 temperature=507.134 | | Etotal =-9444.693 grad(E)=36.714 E(BOND)=2848.635 E(ANGL)=2409.849 | | E(DIHE)=2155.575 E(IMPR)=167.617 E(VDW )=705.932 E(ELEC)=-17851.151 | | E(HARM)=0.000 E(CDIH)=24.868 E(NCS )=0.000 E(NOE )=93.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-686.499 E(kin)=8678.972 temperature=498.910 | | Etotal =-9365.471 grad(E)=37.060 E(BOND)=3021.911 E(ANGL)=2308.973 | | E(DIHE)=2308.269 E(IMPR)=154.261 E(VDW )=954.444 E(ELEC)=-18204.266 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=73.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.390 E(kin)=109.640 temperature=6.303 | | Etotal =158.287 grad(E)=0.350 E(BOND)=92.435 E(ANGL)=61.398 | | E(DIHE)=93.927 E(IMPR)=6.675 E(VDW )=121.058 E(ELEC)=227.375 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=7.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1018.716 E(kin)=8746.879 temperature=502.814 | | Etotal =-9765.595 grad(E)=37.185 E(BOND)=2883.905 E(ANGL)=2479.512 | | E(DIHE)=2001.625 E(IMPR)=179.285 E(VDW )=541.052 E(ELEC)=-17979.769 | | E(HARM)=0.000 E(CDIH)=22.281 E(NCS )=0.000 E(NOE )=106.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-868.592 E(kin)=8748.642 temperature=502.915 | | Etotal =-9617.234 grad(E)=36.865 E(BOND)=2962.856 E(ANGL)=2428.457 | | E(DIHE)=2056.758 E(IMPR)=183.114 E(VDW )=519.691 E(ELEC)=-17882.036 | | E(HARM)=0.000 E(CDIH)=20.721 E(NCS )=0.000 E(NOE )=93.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.941 E(kin)=75.313 temperature=4.329 | | Etotal =115.399 grad(E)=0.341 E(BOND)=85.180 E(ANGL)=40.294 | | E(DIHE)=39.594 E(IMPR)=9.920 E(VDW )=71.467 E(ELEC)=69.368 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=6.682 | | 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)=-777.546 E(kin)=8713.807 temperature=500.912 | | Etotal =-9491.353 grad(E)=36.963 E(BOND)=2992.383 E(ANGL)=2368.715 | | E(DIHE)=2182.513 E(IMPR)=168.687 E(VDW )=737.067 E(ELEC)=-18043.151 | | E(HARM)=0.000 E(CDIH)=19.037 E(NCS )=0.000 E(NOE )=83.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.678 E(kin)=100.300 temperature=5.766 | | Etotal =187.168 grad(E)=0.359 E(BOND)=93.658 E(ANGL)=79.157 | | E(DIHE)=144.946 E(IMPR)=16.722 E(VDW )=239.027 E(ELEC)=232.839 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=12.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1337.009 E(kin)=8792.500 temperature=505.436 | | Etotal =-10129.509 grad(E)=36.004 E(BOND)=2769.093 E(ANGL)=2531.377 | | E(DIHE)=1945.899 E(IMPR)=202.052 E(VDW )=671.856 E(ELEC)=-18373.630 | | E(HARM)=0.000 E(CDIH)=23.269 E(NCS )=0.000 E(NOE )=100.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1232.834 E(kin)=8734.669 temperature=502.112 | | Etotal =-9967.503 grad(E)=36.482 E(BOND)=2908.088 E(ANGL)=2452.102 | | E(DIHE)=1959.104 E(IMPR)=189.028 E(VDW )=619.602 E(ELEC)=-18229.408 | | E(HARM)=0.000 E(CDIH)=23.337 E(NCS )=0.000 E(NOE )=110.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.053 E(kin)=68.635 temperature=3.945 | | Etotal =95.022 grad(E)=0.235 E(BOND)=86.756 E(ANGL)=43.026 | | E(DIHE)=12.765 E(IMPR)=5.757 E(VDW )=36.098 E(ELEC)=91.742 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=10.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-929.309 E(kin)=8720.761 temperature=501.312 | | Etotal =-9650.070 grad(E)=36.803 E(BOND)=2964.285 E(ANGL)=2396.511 | | E(DIHE)=2108.044 E(IMPR)=175.468 E(VDW )=697.912 E(ELEC)=-18105.237 | | E(HARM)=0.000 E(CDIH)=20.470 E(NCS )=0.000 E(NOE )=92.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.910 E(kin)=91.508 temperature=5.260 | | Etotal =277.032 grad(E)=0.395 E(BOND)=99.678 E(ANGL)=79.621 | | E(DIHE)=158.594 E(IMPR)=17.012 E(VDW )=203.936 E(ELEC)=216.003 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=17.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1602.123 E(kin)=8779.649 temperature=504.697 | | Etotal =-10381.772 grad(E)=35.779 E(BOND)=2851.393 E(ANGL)=2415.651 | | E(DIHE)=1953.205 E(IMPR)=197.325 E(VDW )=716.687 E(ELEC)=-18648.996 | | E(HARM)=0.000 E(CDIH)=25.491 E(NCS )=0.000 E(NOE )=107.473 | | 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)=-1512.931 E(kin)=8731.414 temperature=501.925 | | Etotal =-10244.345 grad(E)=36.211 E(BOND)=2888.095 E(ANGL)=2446.218 | | E(DIHE)=1970.004 E(IMPR)=197.381 E(VDW )=715.669 E(ELEC)=-18586.633 | | E(HARM)=0.000 E(CDIH)=22.512 E(NCS )=0.000 E(NOE )=102.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.180 E(kin)=68.993 temperature=3.966 | | Etotal =110.473 grad(E)=0.280 E(BOND)=78.819 E(ANGL)=52.348 | | E(DIHE)=10.641 E(IMPR)=5.386 E(VDW )=25.928 E(ELEC)=85.789 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=11.095 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1075.214 E(kin)=8723.424 temperature=501.465 | | Etotal =-9798.638 grad(E)=36.655 E(BOND)=2945.237 E(ANGL)=2408.937 | | E(DIHE)=2073.534 E(IMPR)=180.946 E(VDW )=702.351 E(ELEC)=-18225.586 | | E(HARM)=0.000 E(CDIH)=20.981 E(NCS )=0.000 E(NOE )=94.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=338.454 E(kin)=86.554 temperature=4.976 | | Etotal =356.131 grad(E)=0.449 E(BOND)=100.466 E(ANGL)=76.831 | | E(DIHE)=149.884 E(IMPR)=17.730 E(VDW )=177.256 E(ELEC)=283.346 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=16.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1913.551 E(kin)=8799.198 temperature=505.821 | | Etotal =-10712.749 grad(E)=35.225 E(BOND)=2809.126 E(ANGL)=2402.024 | | E(DIHE)=1946.110 E(IMPR)=208.876 E(VDW )=781.152 E(ELEC)=-18997.085 | | E(HARM)=0.000 E(CDIH)=21.780 E(NCS )=0.000 E(NOE )=115.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1799.827 E(kin)=8735.874 temperature=502.181 | | Etotal =-10535.701 grad(E)=35.832 E(BOND)=2843.187 E(ANGL)=2445.127 | | E(DIHE)=1947.104 E(IMPR)=199.305 E(VDW )=696.441 E(ELEC)=-18795.451 | | E(HARM)=0.000 E(CDIH)=21.550 E(NCS )=0.000 E(NOE )=107.036 | | 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)=112.813 E(kin)=67.405 temperature=3.875 | | Etotal =116.851 grad(E)=0.319 E(BOND)=71.745 E(ANGL)=42.187 | | E(DIHE)=12.256 E(IMPR)=5.403 E(VDW )=54.763 E(ELEC)=98.974 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=8.285 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1220.137 E(kin)=8725.914 temperature=501.608 | | Etotal =-9946.051 grad(E)=36.490 E(BOND)=2924.827 E(ANGL)=2416.175 | | E(DIHE)=2048.248 E(IMPR)=184.618 E(VDW )=701.169 E(ELEC)=-18339.559 | | E(HARM)=0.000 E(CDIH)=21.095 E(NCS )=0.000 E(NOE )=97.375 | | 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 250 steps ----------------------- | E(kin)+E(total)=422.133 E(kin)=83.227 temperature=4.784 | | Etotal =437.168 grad(E)=0.539 E(BOND)=103.781 E(ANGL)=72.718 | | E(DIHE)=143.387 E(IMPR)=17.642 E(VDW )=160.440 E(ELEC)=343.724 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=16.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1962.464 E(kin)=8673.186 temperature=498.577 | | Etotal =-10635.650 grad(E)=35.532 E(BOND)=2856.713 E(ANGL)=2444.002 | | E(DIHE)=1892.715 E(IMPR)=203.196 E(VDW )=604.626 E(ELEC)=-18753.683 | | E(HARM)=0.000 E(CDIH)=19.172 E(NCS )=0.000 E(NOE )=97.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1963.128 E(kin)=8702.020 temperature=500.235 | | Etotal =-10665.148 grad(E)=35.642 E(BOND)=2810.836 E(ANGL)=2462.849 | | E(DIHE)=1899.735 E(IMPR)=206.969 E(VDW )=724.349 E(ELEC)=-18896.084 | | E(HARM)=0.000 E(CDIH)=20.594 E(NCS )=0.000 E(NOE )=105.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.821 E(kin)=63.641 temperature=3.658 | | Etotal =64.686 grad(E)=0.360 E(BOND)=64.051 E(ANGL)=52.159 | | E(DIHE)=21.320 E(IMPR)=9.099 E(VDW )=62.700 E(ELEC)=83.635 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=7.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1343.969 E(kin)=8721.932 temperature=501.379 | | Etotal =-10065.900 grad(E)=36.349 E(BOND)=2905.829 E(ANGL)=2423.954 | | E(DIHE)=2023.496 E(IMPR)=188.343 E(VDW )=705.033 E(ELEC)=-18432.313 | | E(HARM)=0.000 E(CDIH)=21.011 E(NCS )=0.000 E(NOE )=98.747 | | 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 300 steps ----------------------- | E(kin)+E(total)=474.619 E(kin)=80.787 temperature=4.644 | | Etotal =481.436 grad(E)=0.603 E(BOND)=107.069 E(ANGL)=71.851 | | E(DIHE)=142.380 E(IMPR)=18.508 E(VDW )=148.932 E(ELEC)=377.674 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=15.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1875.325 E(kin)=8626.469 temperature=495.892 | | Etotal =-10501.794 grad(E)=36.273 E(BOND)=2914.686 E(ANGL)=2499.413 | | E(DIHE)=1890.974 E(IMPR)=209.431 E(VDW )=653.021 E(ELEC)=-18784.210 | | E(HARM)=0.000 E(CDIH)=27.064 E(NCS )=0.000 E(NOE )=87.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1955.457 E(kin)=8687.575 temperature=499.404 | | Etotal =-10643.032 grad(E)=35.659 E(BOND)=2810.126 E(ANGL)=2452.310 | | E(DIHE)=1900.091 E(IMPR)=195.334 E(VDW )=643.687 E(ELEC)=-18772.729 | | E(HARM)=0.000 E(CDIH)=24.473 E(NCS )=0.000 E(NOE )=103.675 | | 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)=32.082 E(kin)=57.197 temperature=3.288 | | Etotal =70.989 grad(E)=0.323 E(BOND)=61.844 E(ANGL)=47.533 | | E(DIHE)=8.677 E(IMPR)=6.579 E(VDW )=32.078 E(ELEC)=34.485 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=6.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1431.324 E(kin)=8717.024 temperature=501.097 | | Etotal =-10148.348 grad(E)=36.250 E(BOND)=2892.157 E(ANGL)=2428.005 | | E(DIHE)=2005.867 E(IMPR)=189.342 E(VDW )=696.269 E(ELEC)=-18480.944 | | E(HARM)=0.000 E(CDIH)=21.506 E(NCS )=0.000 E(NOE )=99.451 | | 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 350 steps ----------------------- | E(kin)+E(total)=488.892 E(kin)=78.779 temperature=4.529 | | Etotal =490.076 grad(E)=0.620 E(BOND)=107.210 E(ANGL)=69.615 | | E(DIHE)=138.750 E(IMPR)=17.487 E(VDW )=140.071 E(ELEC)=369.622 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=14.379 | | 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 606717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2027.307 E(kin)=8734.845 temperature=502.122 | | Etotal =-10762.152 grad(E)=35.787 E(BOND)=2785.218 E(ANGL)=2521.429 | | E(DIHE)=1920.619 E(IMPR)=193.202 E(VDW )=509.149 E(ELEC)=-18827.437 | | E(HARM)=0.000 E(CDIH)=22.083 E(NCS )=0.000 E(NOE )=113.585 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1957.541 E(kin)=8720.385 temperature=501.291 | | Etotal =-10677.925 grad(E)=35.660 E(BOND)=2797.038 E(ANGL)=2459.517 | | E(DIHE)=1899.276 E(IMPR)=204.969 E(VDW )=582.661 E(ELEC)=-18749.550 | | E(HARM)=0.000 E(CDIH)=21.112 E(NCS )=0.000 E(NOE )=107.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.293 E(kin)=54.165 temperature=3.114 | | Etotal =60.280 grad(E)=0.296 E(BOND)=58.957 E(ANGL)=38.160 | | E(DIHE)=11.144 E(IMPR)=10.120 E(VDW )=31.150 E(ELEC)=50.136 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=6.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1497.101 E(kin)=8717.444 temperature=501.121 | | Etotal =-10214.545 grad(E)=36.176 E(BOND)=2880.267 E(ANGL)=2431.944 | | E(DIHE)=1992.543 E(IMPR)=191.295 E(VDW )=682.068 E(ELEC)=-18514.520 | | E(HARM)=0.000 E(CDIH)=21.457 E(NCS )=0.000 E(NOE )=100.401 | | 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 400 steps ----------------------- | E(kin)+E(total)=489.452 E(kin)=76.147 temperature=4.377 | | Etotal =491.204 grad(E)=0.621 E(BOND)=107.151 E(ANGL)=67.314 | | E(DIHE)=134.549 E(IMPR)=17.523 E(VDW )=136.749 E(ELEC)=357.419 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=13.890 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2246.601 E(kin)=8732.073 temperature=501.962 | | Etotal =-10978.673 grad(E)=35.580 E(BOND)=2842.867 E(ANGL)=2460.282 | | E(DIHE)=1916.711 E(IMPR)=197.460 E(VDW )=701.529 E(ELEC)=-19213.188 | | E(HARM)=0.000 E(CDIH)=20.427 E(NCS )=0.000 E(NOE )=95.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2156.081 E(kin)=8725.025 temperature=501.557 | | Etotal =-10881.105 grad(E)=35.385 E(BOND)=2768.682 E(ANGL)=2459.585 | | E(DIHE)=1918.036 E(IMPR)=199.037 E(VDW )=583.702 E(ELEC)=-18935.337 | | E(HARM)=0.000 E(CDIH)=21.131 E(NCS )=0.000 E(NOE )=104.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.192 E(kin)=49.512 temperature=2.846 | | Etotal =80.348 grad(E)=0.308 E(BOND)=57.323 E(ANGL)=33.560 | | E(DIHE)=4.104 E(IMPR)=4.698 E(VDW )=75.042 E(ELEC)=123.039 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=9.779 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1570.321 E(kin)=8718.286 temperature=501.170 | | Etotal =-10288.607 grad(E)=36.089 E(BOND)=2867.869 E(ANGL)=2435.015 | | E(DIHE)=1984.264 E(IMPR)=192.155 E(VDW )=671.139 E(ELEC)=-18561.277 | | E(HARM)=0.000 E(CDIH)=21.420 E(NCS )=0.000 E(NOE )=100.807 | | 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 450 steps ----------------------- | E(kin)+E(total)=506.282 E(kin)=73.703 temperature=4.237 | | Etotal =508.990 grad(E)=0.644 E(BOND)=108.630 E(ANGL)=65.025 | | E(DIHE)=129.004 E(IMPR)=16.773 E(VDW )=134.922 E(ELEC)=364.317 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=13.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2422.017 E(kin)=8697.952 temperature=500.001 | | Etotal =-11119.969 grad(E)=35.160 E(BOND)=2786.973 E(ANGL)=2404.545 | | E(DIHE)=1911.794 E(IMPR)=197.081 E(VDW )=649.525 E(ELEC)=-19209.897 | | E(HARM)=0.000 E(CDIH)=23.554 E(NCS )=0.000 E(NOE )=116.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2362.390 E(kin)=8717.023 temperature=501.097 | | Etotal =-11079.414 grad(E)=35.226 E(BOND)=2744.817 E(ANGL)=2412.111 | | E(DIHE)=1906.389 E(IMPR)=202.224 E(VDW )=733.568 E(ELEC)=-19198.285 | | E(HARM)=0.000 E(CDIH)=19.974 E(NCS )=0.000 E(NOE )=99.787 | | 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)=43.722 E(kin)=45.882 temperature=2.638 | | Etotal =53.580 grad(E)=0.193 E(BOND)=60.211 E(ANGL)=38.743 | | E(DIHE)=6.418 E(IMPR)=6.320 E(VDW )=46.071 E(ELEC)=40.513 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=11.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1649.528 E(kin)=8718.160 temperature=501.163 | | Etotal =-10367.688 grad(E)=36.002 E(BOND)=2855.564 E(ANGL)=2432.725 | | E(DIHE)=1976.477 E(IMPR)=193.162 E(VDW )=677.381 E(ELEC)=-18624.978 | | E(HARM)=0.000 E(CDIH)=21.276 E(NCS )=0.000 E(NOE )=100.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=536.045 E(kin)=71.411 temperature=4.105 | | Etotal =538.270 grad(E)=0.667 E(BOND)=111.111 E(ANGL)=63.267 | | E(DIHE)=124.610 E(IMPR)=16.319 E(VDW )=130.179 E(ELEC)=395.143 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=13.335 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2476.190 E(kin)=8635.982 temperature=496.439 | | Etotal =-11112.172 grad(E)=35.206 E(BOND)=2874.988 E(ANGL)=2432.600 | | E(DIHE)=1884.938 E(IMPR)=221.013 E(VDW )=659.737 E(ELEC)=-19294.907 | | E(HARM)=0.000 E(CDIH)=17.565 E(NCS )=0.000 E(NOE )=91.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2419.571 E(kin)=8704.173 temperature=500.359 | | Etotal =-11123.744 grad(E)=35.186 E(BOND)=2737.715 E(ANGL)=2442.961 | | E(DIHE)=1893.133 E(IMPR)=207.680 E(VDW )=688.155 E(ELEC)=-19208.387 | | E(HARM)=0.000 E(CDIH)=18.927 E(NCS )=0.000 E(NOE )=96.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.514 E(kin)=44.453 temperature=2.555 | | Etotal =57.283 grad(E)=0.240 E(BOND)=57.233 E(ANGL)=29.073 | | E(DIHE)=12.496 E(IMPR)=8.612 E(VDW )=15.400 E(ELEC)=55.705 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=6.827 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1719.532 E(kin)=8716.888 temperature=501.090 | | Etotal =-10436.420 grad(E)=35.928 E(BOND)=2844.850 E(ANGL)=2433.655 | | E(DIHE)=1968.900 E(IMPR)=194.482 E(VDW )=678.361 E(ELEC)=-18678.015 | | E(HARM)=0.000 E(CDIH)=21.062 E(NCS )=0.000 E(NOE )=100.284 | | 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 550 steps ----------------------- | E(kin)+E(total)=557.078 E(kin)=69.511 temperature=3.996 | | Etotal =557.615 grad(E)=0.681 E(BOND)=112.557 E(ANGL)=61.028 | | E(DIHE)=121.262 E(IMPR)=16.318 E(VDW )=124.246 E(ELEC)=412.741 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=12.949 | | 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 641527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2464.957 E(kin)=8625.238 temperature=495.821 | | Etotal =-11090.195 grad(E)=34.938 E(BOND)=2798.076 E(ANGL)=2394.873 | | E(DIHE)=1889.413 E(IMPR)=201.153 E(VDW )=551.500 E(ELEC)=-19036.831 | | E(HARM)=0.000 E(CDIH)=13.845 E(NCS )=0.000 E(NOE )=97.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2496.980 E(kin)=8694.449 temperature=499.800 | | Etotal =-11191.429 grad(E)=35.113 E(BOND)=2730.149 E(ANGL)=2410.105 | | E(DIHE)=1881.912 E(IMPR)=205.894 E(VDW )=616.224 E(ELEC)=-19151.192 | | E(HARM)=0.000 E(CDIH)=17.940 E(NCS )=0.000 E(NOE )=97.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.861 E(kin)=47.671 temperature=2.740 | | Etotal =53.546 grad(E)=0.244 E(BOND)=53.582 E(ANGL)=43.808 | | E(DIHE)=6.299 E(IMPR)=4.848 E(VDW )=37.673 E(ELEC)=68.273 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=7.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1784.319 E(kin)=8715.019 temperature=500.982 | | Etotal =-10499.338 grad(E)=35.860 E(BOND)=2835.292 E(ANGL)=2431.693 | | E(DIHE)=1961.651 E(IMPR)=195.433 E(VDW )=673.183 E(ELEC)=-18717.447 | | E(HARM)=0.000 E(CDIH)=20.802 E(NCS )=0.000 E(NOE )=100.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=575.059 E(kin)=68.242 temperature=3.923 | | Etotal =573.417 grad(E)=0.694 E(BOND)=113.391 E(ANGL)=60.136 | | E(DIHE)=118.576 E(IMPR)=15.999 E(VDW )=120.681 E(ELEC)=416.714 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=12.611 | | 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 650421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2464.626 E(kin)=8612.604 temperature=495.095 | | Etotal =-11077.230 grad(E)=35.106 E(BOND)=2779.877 E(ANGL)=2427.396 | | E(DIHE)=1898.384 E(IMPR)=195.386 E(VDW )=515.391 E(ELEC)=-19011.530 | | E(HARM)=0.000 E(CDIH)=18.507 E(NCS )=0.000 E(NOE )=99.358 | | 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)=-2445.523 E(kin)=8698.548 temperature=500.035 | | Etotal =-11144.070 grad(E)=35.126 E(BOND)=2735.562 E(ANGL)=2393.660 | | E(DIHE)=1888.397 E(IMPR)=199.253 E(VDW )=484.013 E(ELEC)=-18974.651 | | E(HARM)=0.000 E(CDIH)=19.852 E(NCS )=0.000 E(NOE )=109.844 | | 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)=31.954 E(kin)=51.282 temperature=2.948 | | Etotal =56.419 grad(E)=0.196 E(BOND)=65.092 E(ANGL)=50.034 | | E(DIHE)=6.578 E(IMPR)=7.648 E(VDW )=25.936 E(ELEC)=49.884 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=5.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1835.181 E(kin)=8713.752 temperature=500.909 | | Etotal =-10548.933 grad(E)=35.804 E(BOND)=2827.620 E(ANGL)=2428.767 | | E(DIHE)=1956.016 E(IMPR)=195.727 E(VDW )=658.631 E(ELEC)=-18737.232 | | E(HARM)=0.000 E(CDIH)=20.729 E(NCS )=0.000 E(NOE )=100.808 | | 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 650 steps ----------------------- | E(kin)+E(total)=579.980 E(kin)=67.233 temperature=3.865 | | Etotal =577.300 grad(E)=0.697 E(BOND)=113.581 E(ANGL)=60.278 | | E(DIHE)=115.599 E(IMPR)=15.551 E(VDW )=126.634 E(ELEC)=406.425 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=12.498 | | 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 656056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2508.921 E(kin)=8747.103 temperature=502.826 | | Etotal =-11256.024 grad(E)=34.713 E(BOND)=2679.682 E(ANGL)=2326.472 | | E(DIHE)=1875.469 E(IMPR)=209.277 E(VDW )=594.925 E(ELEC)=-19061.595 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=100.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2510.345 E(kin)=8705.140 temperature=500.414 | | Etotal =-11215.485 grad(E)=35.128 E(BOND)=2747.645 E(ANGL)=2396.021 | | E(DIHE)=1882.372 E(IMPR)=211.463 E(VDW )=619.043 E(ELEC)=-19199.845 | | E(HARM)=0.000 E(CDIH)=18.967 E(NCS )=0.000 E(NOE )=108.848 | | 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)=47.115 E(kin)=49.718 temperature=2.858 | | Etotal =60.996 grad(E)=0.200 E(BOND)=45.973 E(ANGL)=40.355 | | E(DIHE)=13.145 E(IMPR)=6.386 E(VDW )=51.998 E(ELEC)=92.957 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=10.008 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1883.407 E(kin)=8713.136 temperature=500.874 | | Etotal =-10596.543 grad(E)=35.755 E(BOND)=2821.908 E(ANGL)=2426.428 | | E(DIHE)=1950.756 E(IMPR)=196.851 E(VDW )=655.804 E(ELEC)=-18770.275 | | E(HARM)=0.000 E(CDIH)=20.603 E(NCS )=0.000 E(NOE )=101.382 | | 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 700 steps ----------------------- | E(kin)+E(total)=585.443 E(kin)=66.173 temperature=3.804 | | Etotal =582.412 grad(E)=0.696 E(BOND)=112.046 E(ANGL)=59.677 | | E(DIHE)=113.052 E(IMPR)=15.617 E(VDW )=123.239 E(ELEC)=410.116 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=12.509 | | 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 663393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2435.496 E(kin)=8689.262 temperature=499.501 | | Etotal =-11124.759 grad(E)=35.186 E(BOND)=2670.953 E(ANGL)=2436.847 | | E(DIHE)=1882.206 E(IMPR)=209.483 E(VDW )=593.593 E(ELEC)=-19040.041 | | E(HARM)=0.000 E(CDIH)=22.337 E(NCS )=0.000 E(NOE )=99.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2470.999 E(kin)=8689.078 temperature=499.491 | | Etotal =-11160.077 grad(E)=35.215 E(BOND)=2745.492 E(ANGL)=2408.666 | | E(DIHE)=1884.284 E(IMPR)=207.592 E(VDW )=598.423 E(ELEC)=-19125.381 | | E(HARM)=0.000 E(CDIH)=22.844 E(NCS )=0.000 E(NOE )=98.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.363 E(kin)=40.347 temperature=2.319 | | Etotal =43.319 grad(E)=0.224 E(BOND)=54.824 E(ANGL)=45.929 | | E(DIHE)=6.972 E(IMPR)=4.084 E(VDW )=24.548 E(ELEC)=48.890 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=8.681 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1922.580 E(kin)=8711.533 temperature=500.782 | | Etotal =-10634.112 grad(E)=35.719 E(BOND)=2816.813 E(ANGL)=2425.244 | | E(DIHE)=1946.324 E(IMPR)=197.567 E(VDW )=651.978 E(ELEC)=-18793.949 | | E(HARM)=0.000 E(CDIH)=20.753 E(NCS )=0.000 E(NOE )=101.157 | | 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 750 steps ----------------------- | E(kin)+E(total)=584.294 E(kin)=65.050 temperature=3.739 | | Etotal =580.065 grad(E)=0.688 E(BOND)=110.820 E(ANGL)=59.027 | | E(DIHE)=110.485 E(IMPR)=15.360 E(VDW )=120.085 E(ELEC)=406.186 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=12.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2491.690 E(kin)=8783.103 temperature=504.896 | | Etotal =-11274.792 grad(E)=35.045 E(BOND)=2692.118 E(ANGL)=2385.822 | | E(DIHE)=1865.363 E(IMPR)=222.060 E(VDW )=485.799 E(ELEC)=-19053.021 | | E(HARM)=0.000 E(CDIH)=18.146 E(NCS )=0.000 E(NOE )=108.920 | | 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)=-2467.443 E(kin)=8707.289 temperature=500.538 | | Etotal =-11174.733 grad(E)=35.211 E(BOND)=2746.490 E(ANGL)=2386.961 | | E(DIHE)=1879.435 E(IMPR)=205.017 E(VDW )=583.869 E(ELEC)=-19102.019 | | E(HARM)=0.000 E(CDIH)=24.458 E(NCS )=0.000 E(NOE )=101.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.652 E(kin)=47.276 temperature=2.718 | | Etotal =55.569 grad(E)=0.200 E(BOND)=52.538 E(ANGL)=45.001 | | E(DIHE)=10.476 E(IMPR)=8.112 E(VDW )=30.879 E(ELEC)=58.748 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=6.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1956.634 E(kin)=8711.267 temperature=500.766 | | Etotal =-10667.901 grad(E)=35.688 E(BOND)=2812.418 E(ANGL)=2422.852 | | E(DIHE)=1942.144 E(IMPR)=198.033 E(VDW )=647.721 E(ELEC)=-18813.203 | | E(HARM)=0.000 E(CDIH)=20.984 E(NCS )=0.000 E(NOE )=101.151 | | 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 800 steps ----------------------- | E(kin)+E(total)=580.975 E(kin)=64.092 temperature=3.684 | | Etotal =576.857 grad(E)=0.679 E(BOND)=109.434 E(ANGL)=58.982 | | E(DIHE)=108.226 E(IMPR)=15.118 E(VDW )=117.688 E(ELEC)=400.565 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=12.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2634.972 E(kin)=8657.698 temperature=497.687 | | Etotal =-11292.670 grad(E)=35.125 E(BOND)=2717.143 E(ANGL)=2468.569 | | E(DIHE)=1869.393 E(IMPR)=208.941 E(VDW )=491.947 E(ELEC)=-19152.907 | | E(HARM)=0.000 E(CDIH)=20.430 E(NCS )=0.000 E(NOE )=83.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2528.862 E(kin)=8712.870 temperature=500.859 | | Etotal =-11241.733 grad(E)=35.224 E(BOND)=2751.157 E(ANGL)=2416.723 | | E(DIHE)=1874.017 E(IMPR)=214.602 E(VDW )=502.826 E(ELEC)=-19128.346 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=105.950 | | 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)=44.410 E(kin)=43.101 temperature=2.478 | | Etotal =68.315 grad(E)=0.235 E(BOND)=39.052 E(ANGL)=39.852 | | E(DIHE)=12.429 E(IMPR)=9.978 E(VDW )=32.529 E(ELEC)=50.433 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=7.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1990.294 E(kin)=8711.362 temperature=500.772 | | Etotal =-10701.656 grad(E)=35.660 E(BOND)=2808.815 E(ANGL)=2422.491 | | E(DIHE)=1938.136 E(IMPR)=199.007 E(VDW )=639.198 E(ELEC)=-18831.741 | | E(HARM)=0.000 E(CDIH)=21.005 E(NCS )=0.000 E(NOE )=101.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=579.588 E(kin)=63.052 temperature=3.625 | | Etotal =575.929 grad(E)=0.670 E(BOND)=107.558 E(ANGL)=58.049 | | E(DIHE)=106.254 E(IMPR)=15.367 E(VDW )=119.417 E(ELEC)=395.806 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=11.893 | | 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 677790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2694.341 E(kin)=8724.101 temperature=501.504 | | Etotal =-11418.441 grad(E)=35.250 E(BOND)=2708.914 E(ANGL)=2425.622 | | E(DIHE)=1840.881 E(IMPR)=212.483 E(VDW )=557.447 E(ELEC)=-19271.662 | | E(HARM)=0.000 E(CDIH)=24.045 E(NCS )=0.000 E(NOE )=83.830 | | 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)=-2623.857 E(kin)=8708.019 temperature=500.580 | | Etotal =-11331.876 grad(E)=35.126 E(BOND)=2740.564 E(ANGL)=2395.949 | | E(DIHE)=1866.745 E(IMPR)=214.269 E(VDW )=577.642 E(ELEC)=-19238.636 | | E(HARM)=0.000 E(CDIH)=19.696 E(NCS )=0.000 E(NOE )=91.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.536 E(kin)=35.113 temperature=2.018 | | Etotal =52.467 grad(E)=0.212 E(BOND)=52.986 E(ANGL)=42.332 | | E(DIHE)=19.238 E(IMPR)=6.795 E(VDW )=62.511 E(ELEC)=94.280 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=10.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2025.492 E(kin)=8711.176 temperature=500.761 | | Etotal =-10736.668 grad(E)=35.631 E(BOND)=2805.023 E(ANGL)=2421.016 | | E(DIHE)=1934.170 E(IMPR)=199.855 E(VDW )=635.778 E(ELEC)=-18854.346 | | E(HARM)=0.000 E(CDIH)=20.932 E(NCS )=0.000 E(NOE )=100.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=581.692 E(kin)=61.837 temperature=3.555 | | Etotal =578.151 grad(E)=0.665 E(BOND)=106.426 E(ANGL)=57.611 | | E(DIHE)=104.646 E(IMPR)=15.421 E(VDW )=117.830 E(ELEC)=396.408 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=12.020 | | 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 682032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2735.077 E(kin)=8608.931 temperature=494.884 | | Etotal =-11344.007 grad(E)=35.568 E(BOND)=2803.725 E(ANGL)=2365.441 | | E(DIHE)=1860.601 E(IMPR)=225.806 E(VDW )=400.685 E(ELEC)=-19119.670 | | E(HARM)=0.000 E(CDIH)=18.749 E(NCS )=0.000 E(NOE )=100.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2739.781 E(kin)=8701.010 temperature=500.177 | | Etotal =-11440.791 grad(E)=34.987 E(BOND)=2725.114 E(ANGL)=2381.229 | | E(DIHE)=1855.313 E(IMPR)=209.234 E(VDW )=450.312 E(ELEC)=-19187.810 | | E(HARM)=0.000 E(CDIH)=26.124 E(NCS )=0.000 E(NOE )=99.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.574 E(kin)=46.385 temperature=2.666 | | Etotal =46.737 grad(E)=0.279 E(BOND)=46.783 E(ANGL)=42.496 | | E(DIHE)=8.854 E(IMPR)=5.271 E(VDW )=37.480 E(ELEC)=49.399 | | E(HARM)=0.000 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=4.853 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2063.086 E(kin)=8710.641 temperature=500.730 | | Etotal =-10773.727 grad(E)=35.597 E(BOND)=2800.817 E(ANGL)=2418.922 | | E(DIHE)=1930.020 E(IMPR)=200.349 E(VDW )=626.017 E(ELEC)=-18871.897 | | E(HARM)=0.000 E(CDIH)=21.206 E(NCS )=0.000 E(NOE )=100.840 | | 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 950 steps ----------------------- | E(kin)+E(total)=588.227 E(kin)=61.163 temperature=3.516 | | Etotal =584.382 grad(E)=0.666 E(BOND)=105.660 E(ANGL)=57.605 | | E(DIHE)=103.385 E(IMPR)=15.204 E(VDW )=122.239 E(ELEC)=393.118 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=11.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2643.943 E(kin)=8656.320 temperature=497.608 | | Etotal =-11300.263 grad(E)=35.378 E(BOND)=2735.320 E(ANGL)=2405.055 | | E(DIHE)=1863.384 E(IMPR)=201.174 E(VDW )=378.943 E(ELEC)=-19013.168 | | E(HARM)=0.000 E(CDIH)=20.410 E(NCS )=0.000 E(NOE )=108.620 | | 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)=-2717.928 E(kin)=8687.274 temperature=499.387 | | Etotal =-11405.202 grad(E)=35.004 E(BOND)=2718.451 E(ANGL)=2397.754 | | E(DIHE)=1864.726 E(IMPR)=208.910 E(VDW )=361.528 E(ELEC)=-19075.603 | | E(HARM)=0.000 E(CDIH)=20.350 E(NCS )=0.000 E(NOE )=98.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.648 E(kin)=49.220 temperature=2.829 | | Etotal =70.008 grad(E)=0.262 E(BOND)=44.238 E(ANGL)=50.555 | | E(DIHE)=5.745 E(IMPR)=9.970 E(VDW )=24.451 E(ELEC)=35.471 | | E(HARM)=0.000 E(CDIH)=4.056 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2095.828 E(kin)=8709.473 temperature=500.663 | | Etotal =-10805.301 grad(E)=35.567 E(BOND)=2796.699 E(ANGL)=2417.864 | | E(DIHE)=1926.755 E(IMPR)=200.777 E(VDW )=612.792 E(ELEC)=-18882.083 | | E(HARM)=0.000 E(CDIH)=21.163 E(NCS )=0.000 E(NOE )=100.732 | | 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 1000 steps ----------------------- | E(kin)+E(total)=590.922 E(kin)=60.835 temperature=3.497 | | Etotal =586.185 grad(E)=0.664 E(BOND)=105.004 E(ANGL)=57.459 | | E(DIHE)=101.776 E(IMPR)=15.101 E(VDW )=132.469 E(ELEC)=385.809 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=11.682 | | 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 687562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2587.238 E(kin)=8695.931 temperature=499.885 | | Etotal =-11283.169 grad(E)=35.412 E(BOND)=2739.389 E(ANGL)=2424.764 | | E(DIHE)=1829.582 E(IMPR)=206.558 E(VDW )=495.983 E(ELEC)=-19098.501 | | E(HARM)=0.000 E(CDIH)=17.648 E(NCS )=0.000 E(NOE )=101.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2602.307 E(kin)=8691.743 temperature=499.644 | | Etotal =-11294.051 grad(E)=35.141 E(BOND)=2735.609 E(ANGL)=2408.552 | | E(DIHE)=1852.750 E(IMPR)=207.740 E(VDW )=458.072 E(ELEC)=-19077.243 | | E(HARM)=0.000 E(CDIH)=21.548 E(NCS )=0.000 E(NOE )=98.922 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.541 E(kin)=39.194 temperature=2.253 | | Etotal =39.911 grad(E)=0.268 E(BOND)=47.680 E(ANGL)=33.942 | | E(DIHE)=14.176 E(IMPR)=7.638 E(VDW )=40.584 E(ELEC)=43.289 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=9.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2119.946 E(kin)=8708.628 temperature=500.615 | | Etotal =-10828.575 grad(E)=35.547 E(BOND)=2793.790 E(ANGL)=2417.421 | | E(DIHE)=1923.231 E(IMPR)=201.108 E(VDW )=605.425 E(ELEC)=-18891.376 | | E(HARM)=0.000 E(CDIH)=21.181 E(NCS )=0.000 E(NOE )=100.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=586.692 E(kin)=60.101 temperature=3.455 | | Etotal =581.515 grad(E)=0.657 E(BOND)=103.819 E(ANGL)=56.596 | | E(DIHE)=100.613 E(IMPR)=14.905 E(VDW )=133.703 E(ELEC)=378.916 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=11.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2705.110 E(kin)=8664.747 temperature=498.092 | | Etotal =-11369.857 grad(E)=35.167 E(BOND)=2685.618 E(ANGL)=2402.153 | | E(DIHE)=1860.661 E(IMPR)=198.718 E(VDW )=412.573 E(ELEC)=-19046.062 | | E(HARM)=0.000 E(CDIH)=17.026 E(NCS )=0.000 E(NOE )=99.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2675.672 E(kin)=8711.294 temperature=500.768 | | Etotal =-11386.966 grad(E)=35.042 E(BOND)=2724.903 E(ANGL)=2373.986 | | E(DIHE)=1857.174 E(IMPR)=200.266 E(VDW )=438.653 E(ELEC)=-19093.755 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=94.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.244 E(kin)=52.913 temperature=3.042 | | Etotal =51.260 grad(E)=0.157 E(BOND)=41.684 E(ANGL)=34.471 | | E(DIHE)=9.782 E(IMPR)=6.279 E(VDW )=27.648 E(ELEC)=42.003 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=6.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2145.207 E(kin)=8708.749 temperature=500.622 | | Etotal =-10853.956 grad(E)=35.524 E(BOND)=2790.659 E(ANGL)=2415.446 | | E(DIHE)=1920.228 E(IMPR)=201.070 E(VDW )=597.844 E(ELEC)=-18900.575 | | E(HARM)=0.000 E(CDIH)=20.993 E(NCS )=0.000 E(NOE )=100.378 | | 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 1100 steps ----------------------- | E(kin)+E(total)=584.825 E(kin)=59.795 temperature=3.437 | | Etotal =580.032 grad(E)=0.652 E(BOND)=102.826 E(ANGL)=56.510 | | E(DIHE)=99.280 E(IMPR)=14.625 E(VDW )=135.297 E(ELEC)=372.704 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=11.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2617.357 E(kin)=8716.608 temperature=501.073 | | Etotal =-11333.965 grad(E)=35.458 E(BOND)=2743.262 E(ANGL)=2453.140 | | E(DIHE)=1851.352 E(IMPR)=213.115 E(VDW )=496.535 E(ELEC)=-19200.545 | | E(HARM)=0.000 E(CDIH)=14.078 E(NCS )=0.000 E(NOE )=95.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2654.105 E(kin)=8689.952 temperature=499.541 | | Etotal =-11344.058 grad(E)=35.082 E(BOND)=2721.545 E(ANGL)=2402.325 | | E(DIHE)=1856.503 E(IMPR)=205.779 E(VDW )=466.428 E(ELEC)=-19114.045 | | E(HARM)=0.000 E(CDIH)=19.499 E(NCS )=0.000 E(NOE )=97.910 | | 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)=32.333 E(kin)=43.273 temperature=2.488 | | Etotal =49.209 grad(E)=0.218 E(BOND)=40.720 E(ANGL)=33.319 | | E(DIHE)=6.117 E(IMPR)=8.625 E(VDW )=22.913 E(ELEC)=38.221 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=5.884 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2167.333 E(kin)=8707.932 temperature=500.575 | | Etotal =-10875.265 grad(E)=35.505 E(BOND)=2787.654 E(ANGL)=2414.876 | | E(DIHE)=1917.458 E(IMPR)=201.275 E(VDW )=592.130 E(ELEC)=-18909.856 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=100.271 | | 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 1150 steps ----------------------- | E(kin)+E(total)=581.348 E(kin)=59.297 temperature=3.409 | | Etotal =576.111 grad(E)=0.645 E(BOND)=101.903 E(ANGL)=55.767 | | E(DIHE)=97.972 E(IMPR)=14.448 E(VDW )=135.094 E(ELEC)=367.189 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=11.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2629.353 E(kin)=8746.293 temperature=502.780 | | Etotal =-11375.645 grad(E)=35.232 E(BOND)=2737.950 E(ANGL)=2384.611 | | E(DIHE)=1832.865 E(IMPR)=209.326 E(VDW )=416.610 E(ELEC)=-19067.237 | | E(HARM)=0.000 E(CDIH)=23.633 E(NCS )=0.000 E(NOE )=86.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2660.720 E(kin)=8699.667 temperature=500.100 | | Etotal =-11360.387 grad(E)=35.046 E(BOND)=2720.020 E(ANGL)=2400.418 | | E(DIHE)=1841.852 E(IMPR)=216.851 E(VDW )=478.964 E(ELEC)=-19147.753 | | E(HARM)=0.000 E(CDIH)=22.118 E(NCS )=0.000 E(NOE )=107.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.366 E(kin)=50.368 temperature=2.895 | | Etotal =57.310 grad(E)=0.286 E(BOND)=43.625 E(ANGL)=34.093 | | E(DIHE)=7.810 E(IMPR)=3.184 E(VDW )=29.533 E(ELEC)=89.153 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=9.460 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2187.891 E(kin)=8707.588 temperature=500.555 | | Etotal =-10895.478 grad(E)=35.486 E(BOND)=2784.836 E(ANGL)=2414.273 | | E(DIHE)=1914.307 E(IMPR)=201.924 E(VDW )=587.415 E(ELEC)=-18919.769 | | E(HARM)=0.000 E(CDIH)=20.978 E(NCS )=0.000 E(NOE )=100.557 | | 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 1200 steps ----------------------- | E(kin)+E(total)=577.623 E(kin)=58.975 temperature=3.390 | | Etotal =572.371 grad(E)=0.641 E(BOND)=101.062 E(ANGL)=55.110 | | E(DIHE)=97.105 E(IMPR)=14.497 E(VDW )=134.305 E(ELEC)=363.044 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=11.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2644.551 E(kin)=8674.128 temperature=498.631 | | Etotal =-11318.679 grad(E)=35.026 E(BOND)=2724.100 E(ANGL)=2383.535 | | E(DIHE)=1877.911 E(IMPR)=193.573 E(VDW )=515.865 E(ELEC)=-19130.353 | | E(HARM)=0.000 E(CDIH)=20.715 E(NCS )=0.000 E(NOE )=95.975 | | 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)=-2692.341 E(kin)=8696.897 temperature=499.940 | | Etotal =-11389.238 grad(E)=35.085 E(BOND)=2719.506 E(ANGL)=2382.861 | | E(DIHE)=1858.205 E(IMPR)=200.691 E(VDW )=475.559 E(ELEC)=-19143.010 | | E(HARM)=0.000 E(CDIH)=17.843 E(NCS )=0.000 E(NOE )=99.109 | | 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)=24.113 E(kin)=56.255 temperature=3.234 | | Etotal =62.288 grad(E)=0.384 E(BOND)=42.160 E(ANGL)=27.718 | | E(DIHE)=17.151 E(IMPR)=7.849 E(VDW )=42.952 E(ELEC)=61.925 | | E(HARM)=0.000 E(CDIH)=5.235 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 1250 steps ----------------------------- | E(kin)+E(total)=-2208.069 E(kin)=8707.160 temperature=500.530 | | Etotal =-10915.229 grad(E)=35.470 E(BOND)=2782.222 E(ANGL)=2413.017 | | E(DIHE)=1912.063 E(IMPR)=201.875 E(VDW )=582.941 E(ELEC)=-18928.698 | | E(HARM)=0.000 E(CDIH)=20.852 E(NCS )=0.000 E(NOE )=100.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=574.541 E(kin)=58.906 temperature=3.386 | | Etotal =569.229 grad(E)=0.637 E(BOND)=100.200 E(ANGL)=54.628 | | E(DIHE)=95.837 E(IMPR)=14.292 E(VDW )=133.681 E(ELEC)=358.603 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=11.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2622.414 E(kin)=8681.654 temperature=499.064 | | Etotal =-11304.067 grad(E)=35.154 E(BOND)=2780.579 E(ANGL)=2378.201 | | E(DIHE)=1836.907 E(IMPR)=188.595 E(VDW )=401.385 E(ELEC)=-19005.847 | | E(HARM)=0.000 E(CDIH)=16.865 E(NCS )=0.000 E(NOE )=99.248 | | 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)=-2623.439 E(kin)=8696.420 temperature=499.913 | | Etotal =-11319.860 grad(E)=35.197 E(BOND)=2726.957 E(ANGL)=2394.869 | | E(DIHE)=1856.213 E(IMPR)=198.644 E(VDW )=442.420 E(ELEC)=-19057.746 | | E(HARM)=0.000 E(CDIH)=19.869 E(NCS )=0.000 E(NOE )=98.915 | | 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)=13.365 E(kin)=43.436 temperature=2.497 | | Etotal =44.808 grad(E)=0.274 E(BOND)=29.990 E(ANGL)=36.634 | | E(DIHE)=18.914 E(IMPR)=7.617 E(VDW )=36.435 E(ELEC)=34.249 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=10.821 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2224.044 E(kin)=8706.747 temperature=500.507 | | Etotal =-10930.792 grad(E)=35.459 E(BOND)=2780.097 E(ANGL)=2412.319 | | E(DIHE)=1909.915 E(IMPR)=201.750 E(VDW )=577.536 E(ELEC)=-18933.662 | | E(HARM)=0.000 E(CDIH)=20.815 E(NCS )=0.000 E(NOE )=100.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=569.024 E(kin)=58.423 temperature=3.358 | | Etotal =563.641 grad(E)=0.630 E(BOND)=99.002 E(ANGL)=54.160 | | E(DIHE)=94.661 E(IMPR)=14.108 E(VDW )=134.032 E(ELEC)=352.577 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=11.133 | | 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 689577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2570.279 E(kin)=8721.936 temperature=501.380 | | Etotal =-11292.215 grad(E)=34.943 E(BOND)=2737.638 E(ANGL)=2383.209 | | E(DIHE)=1837.567 E(IMPR)=199.681 E(VDW )=468.539 E(ELEC)=-19033.633 | | E(HARM)=0.000 E(CDIH)=23.742 E(NCS )=0.000 E(NOE )=91.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2558.826 E(kin)=8690.868 temperature=499.594 | | Etotal =-11249.694 grad(E)=35.282 E(BOND)=2738.101 E(ANGL)=2407.139 | | E(DIHE)=1831.619 E(IMPR)=202.284 E(VDW )=398.133 E(ELEC)=-18933.935 | | E(HARM)=0.000 E(CDIH)=18.315 E(NCS )=0.000 E(NOE )=88.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.048 E(kin)=53.887 temperature=3.098 | | Etotal =54.399 grad(E)=0.296 E(BOND)=33.468 E(ANGL)=37.020 | | E(DIHE)=3.430 E(IMPR)=6.941 E(VDW )=41.563 E(ELEC)=47.618 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=8.273 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2236.444 E(kin)=8706.159 temperature=500.473 | | Etotal =-10942.603 grad(E)=35.452 E(BOND)=2778.541 E(ANGL)=2412.127 | | E(DIHE)=1907.015 E(IMPR)=201.770 E(VDW )=570.892 E(ELEC)=-18933.672 | | E(HARM)=0.000 E(CDIH)=20.722 E(NCS )=0.000 E(NOE )=100.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=561.983 E(kin)=58.339 temperature=3.354 | | Etotal =556.473 grad(E)=0.621 E(BOND)=97.687 E(ANGL)=53.632 | | E(DIHE)=94.063 E(IMPR)=13.909 E(VDW )=136.055 E(ELEC)=346.108 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=11.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2564.668 E(kin)=8752.452 temperature=503.134 | | Etotal =-11317.120 grad(E)=34.894 E(BOND)=2754.417 E(ANGL)=2348.895 | | E(DIHE)=1831.140 E(IMPR)=181.453 E(VDW )=526.258 E(ELEC)=-19085.979 | | E(HARM)=0.000 E(CDIH)=20.988 E(NCS )=0.000 E(NOE )=105.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2541.836 E(kin)=8698.968 temperature=500.059 | | Etotal =-11240.804 grad(E)=35.260 E(BOND)=2737.405 E(ANGL)=2375.633 | | E(DIHE)=1862.271 E(IMPR)=200.605 E(VDW )=431.696 E(ELEC)=-18965.061 | | E(HARM)=0.000 E(CDIH)=18.187 E(NCS )=0.000 E(NOE )=98.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.878 E(kin)=42.454 temperature=2.440 | | Etotal =50.688 grad(E)=0.214 E(BOND)=47.650 E(ANGL)=31.716 | | E(DIHE)=11.055 E(IMPR)=7.727 E(VDW )=40.186 E(ELEC)=67.180 | | E(HARM)=0.000 E(CDIH)=3.636 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 1400 steps ----------------------------- | E(kin)+E(total)=-2247.351 E(kin)=8705.902 temperature=500.458 | | Etotal =-10953.253 grad(E)=35.446 E(BOND)=2777.072 E(ANGL)=2410.824 | | E(DIHE)=1905.417 E(IMPR)=201.728 E(VDW )=565.920 E(ELEC)=-18934.793 | | E(HARM)=0.000 E(CDIH)=20.632 E(NCS )=0.000 E(NOE )=99.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=554.790 E(kin)=57.862 temperature=3.326 | | Etotal =549.324 grad(E)=0.612 E(BOND)=96.651 E(ANGL)=53.436 | | E(DIHE)=92.764 E(IMPR)=13.738 E(VDW )=136.290 E(ELEC)=340.158 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=11.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2652.341 E(kin)=8724.184 temperature=501.509 | | Etotal =-11376.525 grad(E)=35.242 E(BOND)=2767.638 E(ANGL)=2286.184 | | E(DIHE)=1838.252 E(IMPR)=201.296 E(VDW )=316.469 E(ELEC)=-18904.916 | | E(HARM)=0.000 E(CDIH)=22.184 E(NCS )=0.000 E(NOE )=96.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2609.619 E(kin)=8709.205 temperature=500.648 | | Etotal =-11318.824 grad(E)=35.169 E(BOND)=2734.323 E(ANGL)=2341.538 | | E(DIHE)=1837.130 E(IMPR)=193.532 E(VDW )=417.128 E(ELEC)=-18958.156 | | E(HARM)=0.000 E(CDIH)=19.147 E(NCS )=0.000 E(NOE )=96.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.675 E(kin)=52.928 temperature=3.043 | | Etotal =57.321 grad(E)=0.189 E(BOND)=37.541 E(ANGL)=39.516 | | E(DIHE)=7.019 E(IMPR)=5.887 E(VDW )=72.806 E(ELEC)=77.844 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2259.843 E(kin)=8706.016 temperature=500.465 | | Etotal =-10965.859 grad(E)=35.436 E(BOND)=2775.598 E(ANGL)=2408.434 | | E(DIHE)=1903.063 E(IMPR)=201.446 E(VDW )=560.790 E(ELEC)=-18935.598 | | E(HARM)=0.000 E(CDIH)=20.580 E(NCS )=0.000 E(NOE )=99.829 | | 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 1450 steps ----------------------- | E(kin)+E(total)=549.165 E(kin)=57.702 temperature=3.317 | | Etotal =543.980 grad(E)=0.605 E(BOND)=95.544 E(ANGL)=54.503 | | E(DIHE)=92.008 E(IMPR)=13.625 E(VDW )=137.311 E(ELEC)=334.581 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=11.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2393.508 E(kin)=8652.567 temperature=497.392 | | Etotal =-11046.075 grad(E)=35.597 E(BOND)=2781.936 E(ANGL)=2445.351 | | E(DIHE)=1824.316 E(IMPR)=211.102 E(VDW )=353.987 E(ELEC)=-18802.698 | | E(HARM)=0.000 E(CDIH)=20.857 E(NCS )=0.000 E(NOE )=119.075 | | 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)=-2614.012 E(kin)=8663.657 temperature=498.030 | | Etotal =-11277.669 grad(E)=35.167 E(BOND)=2731.204 E(ANGL)=2373.415 | | E(DIHE)=1841.133 E(IMPR)=203.848 E(VDW )=349.510 E(ELEC)=-18905.356 | | E(HARM)=0.000 E(CDIH)=19.420 E(NCS )=0.000 E(NOE )=109.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.844 E(kin)=53.981 temperature=3.103 | | Etotal =121.133 grad(E)=0.169 E(BOND)=44.852 E(ANGL)=51.002 | | E(DIHE)=9.372 E(IMPR)=9.243 E(VDW )=22.059 E(ELEC)=49.847 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=11.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2271.648 E(kin)=8704.604 temperature=500.383 | | Etotal =-10976.252 grad(E)=35.427 E(BOND)=2774.118 E(ANGL)=2407.267 | | E(DIHE)=1900.998 E(IMPR)=201.526 E(VDW )=553.747 E(ELEC)=-18934.590 | | E(HARM)=0.000 E(CDIH)=20.542 E(NCS )=0.000 E(NOE )=100.140 | | 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 1500 steps ----------------------- | E(kin)+E(total)=543.865 E(kin)=58.082 temperature=3.339 | | Etotal =538.212 grad(E)=0.598 E(BOND)=94.631 E(ANGL)=54.752 | | E(DIHE)=91.158 E(IMPR)=13.509 E(VDW )=140.287 E(ELEC)=329.128 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=11.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2519.573 E(kin)=8760.364 temperature=503.589 | | Etotal =-11279.937 grad(E)=35.098 E(BOND)=2717.457 E(ANGL)=2470.052 | | E(DIHE)=1844.068 E(IMPR)=206.947 E(VDW )=438.653 E(ELEC)=-19053.401 | | E(HARM)=0.000 E(CDIH)=13.913 E(NCS )=0.000 E(NOE )=82.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2460.266 E(kin)=8717.043 temperature=501.098 | | Etotal =-11177.309 grad(E)=35.292 E(BOND)=2739.228 E(ANGL)=2427.332 | | E(DIHE)=1843.790 E(IMPR)=204.056 E(VDW )=380.878 E(ELEC)=-18897.186 | | E(HARM)=0.000 E(CDIH)=21.621 E(NCS )=0.000 E(NOE )=102.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.825 E(kin)=43.067 temperature=2.476 | | Etotal =60.034 grad(E)=0.265 E(BOND)=52.934 E(ANGL)=33.553 | | E(DIHE)=4.432 E(IMPR)=5.307 E(VDW )=39.207 E(ELEC)=80.725 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=7.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2277.733 E(kin)=8705.005 temperature=500.406 | | Etotal =-10982.738 grad(E)=35.423 E(BOND)=2772.993 E(ANGL)=2407.914 | | E(DIHE)=1899.153 E(IMPR)=201.607 E(VDW )=548.171 E(ELEC)=-18933.384 | | E(HARM)=0.000 E(CDIH)=20.577 E(NCS )=0.000 E(NOE )=100.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=536.118 E(kin)=57.700 temperature=3.317 | | Etotal =530.760 grad(E)=0.590 E(BOND)=93.779 E(ANGL)=54.314 | | E(DIHE)=90.247 E(IMPR)=13.331 E(VDW )=141.520 E(ELEC)=324.168 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=11.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2699.086 E(kin)=8643.198 temperature=496.853 | | Etotal =-11342.284 grad(E)=35.044 E(BOND)=2649.911 E(ANGL)=2382.387 | | E(DIHE)=1885.655 E(IMPR)=190.540 E(VDW )=347.827 E(ELEC)=-18894.472 | | E(HARM)=0.000 E(CDIH)=16.945 E(NCS )=0.000 E(NOE )=78.924 | | 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)=-2616.187 E(kin)=8717.218 temperature=501.108 | | Etotal =-11333.405 grad(E)=35.122 E(BOND)=2723.336 E(ANGL)=2405.021 | | E(DIHE)=1869.815 E(IMPR)=199.637 E(VDW )=414.716 E(ELEC)=-19059.399 | | E(HARM)=0.000 E(CDIH)=17.861 E(NCS )=0.000 E(NOE )=95.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.084 E(kin)=40.452 temperature=2.325 | | Etotal =64.851 grad(E)=0.198 E(BOND)=54.293 E(ANGL)=45.954 | | E(DIHE)=16.019 E(IMPR)=8.297 E(VDW )=40.381 E(ELEC)=47.001 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=12.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2288.309 E(kin)=8705.387 temperature=500.428 | | Etotal =-10993.696 grad(E)=35.413 E(BOND)=2771.441 E(ANGL)=2407.824 | | E(DIHE)=1898.236 E(IMPR)=201.546 E(VDW )=544.000 E(ELEC)=-18937.322 | | E(HARM)=0.000 E(CDIH)=20.492 E(NCS )=0.000 E(NOE )=100.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=531.040 E(kin)=57.280 temperature=3.293 | | Etotal =526.077 grad(E)=0.584 E(BOND)=93.201 E(ANGL)=54.075 | | E(DIHE)=89.017 E(IMPR)=13.207 E(VDW )=141.394 E(ELEC)=319.923 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=11.155 | | 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 689100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2591.443 E(kin)=8697.834 temperature=499.994 | | Etotal =-11289.277 grad(E)=35.147 E(BOND)=2625.090 E(ANGL)=2406.028 | | E(DIHE)=1867.913 E(IMPR)=189.413 E(VDW )=333.331 E(ELEC)=-18826.098 | | E(HARM)=0.000 E(CDIH)=16.769 E(NCS )=0.000 E(NOE )=98.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2607.313 E(kin)=8686.794 temperature=499.360 | | Etotal =-11294.107 grad(E)=35.026 E(BOND)=2706.607 E(ANGL)=2355.809 | | E(DIHE)=1877.650 E(IMPR)=190.330 E(VDW )=355.253 E(ELEC)=-18893.938 | | E(HARM)=0.000 E(CDIH)=18.320 E(NCS )=0.000 E(NOE )=95.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.874 E(kin)=49.496 temperature=2.845 | | Etotal =49.834 grad(E)=0.189 E(BOND)=61.617 E(ANGL)=33.932 | | E(DIHE)=9.717 E(IMPR)=2.831 E(VDW )=23.912 E(ELEC)=36.143 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=9.863 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2297.976 E(kin)=8704.824 temperature=500.396 | | Etotal =-11002.800 grad(E)=35.402 E(BOND)=2769.476 E(ANGL)=2406.248 | | E(DIHE)=1897.612 E(IMPR)=201.206 E(VDW )=538.281 E(ELEC)=-18936.007 | | E(HARM)=0.000 E(CDIH)=20.426 E(NCS )=0.000 E(NOE )=99.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=525.823 E(kin)=57.148 temperature=3.285 | | Etotal =520.670 grad(E)=0.580 E(BOND)=93.068 E(ANGL)=54.313 | | E(DIHE)=87.745 E(IMPR)=13.156 E(VDW )=143.006 E(ELEC)=315.189 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=11.142 | | 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 690333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2648.491 E(kin)=8653.864 temperature=497.467 | | Etotal =-11302.355 grad(E)=35.136 E(BOND)=2661.967 E(ANGL)=2416.345 | | E(DIHE)=1859.892 E(IMPR)=202.640 E(VDW )=476.754 E(ELEC)=-19030.004 | | E(HARM)=0.000 E(CDIH)=28.968 E(NCS )=0.000 E(NOE )=81.083 | | 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)=-2589.499 E(kin)=8703.349 temperature=500.311 | | Etotal =-11292.848 grad(E)=35.063 E(BOND)=2706.794 E(ANGL)=2363.121 | | E(DIHE)=1865.993 E(IMPR)=193.122 E(VDW )=430.654 E(ELEC)=-18966.296 | | E(HARM)=0.000 E(CDIH)=17.673 E(NCS )=0.000 E(NOE )=96.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.261 E(kin)=38.574 temperature=2.217 | | Etotal =52.214 grad(E)=0.205 E(BOND)=42.563 E(ANGL)=33.234 | | E(DIHE)=7.879 E(IMPR)=4.006 E(VDW )=55.556 E(ELEC)=69.332 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=10.658 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2306.550 E(kin)=8704.780 temperature=500.393 | | Etotal =-11011.331 grad(E)=35.392 E(BOND)=2767.633 E(ANGL)=2404.979 | | E(DIHE)=1896.682 E(IMPR)=200.968 E(VDW )=535.115 E(ELEC)=-18936.898 | | E(HARM)=0.000 E(CDIH)=20.345 E(NCS )=0.000 E(NOE )=99.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=520.400 E(kin)=56.689 temperature=3.259 | | Etotal =515.369 grad(E)=0.576 E(BOND)=92.587 E(ANGL)=54.302 | | E(DIHE)=86.621 E(IMPR)=13.051 E(VDW )=142.375 E(ELEC)=310.789 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=11.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2605.784 E(kin)=8665.412 temperature=498.130 | | Etotal =-11271.196 grad(E)=35.463 E(BOND)=2740.166 E(ANGL)=2411.673 | | E(DIHE)=1864.836 E(IMPR)=204.640 E(VDW )=344.243 E(ELEC)=-18960.046 | | E(HARM)=0.000 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=105.750 | | 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)=-2575.998 E(kin)=8693.897 temperature=499.768 | | Etotal =-11269.896 grad(E)=35.095 E(BOND)=2707.043 E(ANGL)=2403.927 | | E(DIHE)=1871.228 E(IMPR)=187.081 E(VDW )=422.679 E(ELEC)=-18978.216 | | E(HARM)=0.000 E(CDIH)=20.242 E(NCS )=0.000 E(NOE )=96.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.332 E(kin)=45.650 temperature=2.624 | | Etotal =51.033 grad(E)=0.227 E(BOND)=65.783 E(ANGL)=34.406 | | E(DIHE)=7.700 E(IMPR)=10.812 E(VDW )=37.632 E(ELEC)=50.867 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=11.366 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2314.249 E(kin)=8704.469 temperature=500.376 | | Etotal =-11018.718 grad(E)=35.383 E(BOND)=2765.902 E(ANGL)=2404.949 | | E(DIHE)=1895.955 E(IMPR)=200.572 E(VDW )=531.903 E(ELEC)=-18938.078 | | E(HARM)=0.000 E(CDIH)=20.342 E(NCS )=0.000 E(NOE )=99.738 | | 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 1750 steps ----------------------- | E(kin)+E(total)=514.907 E(kin)=56.433 temperature=3.244 | | Etotal =509.850 grad(E)=0.571 E(BOND)=92.483 E(ANGL)=53.836 | | E(DIHE)=85.489 E(IMPR)=13.197 E(VDW )=141.714 E(ELEC)=306.515 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=11.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2503.222 E(kin)=8710.121 temperature=500.701 | | Etotal =-11213.343 grad(E)=35.197 E(BOND)=2700.617 E(ANGL)=2397.432 | | E(DIHE)=1817.832 E(IMPR)=190.019 E(VDW )=433.142 E(ELEC)=-18872.863 | | E(HARM)=0.000 E(CDIH)=15.852 E(NCS )=0.000 E(NOE )=104.627 | | 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)=-2560.904 E(kin)=8685.977 temperature=499.313 | | Etotal =-11246.881 grad(E)=35.074 E(BOND)=2700.756 E(ANGL)=2387.800 | | E(DIHE)=1850.725 E(IMPR)=195.900 E(VDW )=368.305 E(ELEC)=-18873.088 | | E(HARM)=0.000 E(CDIH)=21.869 E(NCS )=0.000 E(NOE )=100.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.752 E(kin)=38.969 temperature=2.240 | | Etotal =55.371 grad(E)=0.180 E(BOND)=55.675 E(ANGL)=34.784 | | E(DIHE)=16.282 E(IMPR)=5.106 E(VDW )=32.833 E(ELEC)=63.515 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=7.983 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2321.100 E(kin)=8703.956 temperature=500.346 | | Etotal =-11025.056 grad(E)=35.375 E(BOND)=2764.092 E(ANGL)=2404.473 | | E(DIHE)=1894.699 E(IMPR)=200.442 E(VDW )=527.358 E(ELEC)=-18936.273 | | E(HARM)=0.000 E(CDIH)=20.384 E(NCS )=0.000 E(NOE )=99.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=509.366 E(kin)=56.104 temperature=3.225 | | Etotal =504.200 grad(E)=0.566 E(BOND)=92.283 E(ANGL)=53.473 | | E(DIHE)=84.664 E(IMPR)=13.063 E(VDW )=142.400 E(ELEC)=302.602 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=11.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2679.796 E(kin)=8754.301 temperature=503.240 | | Etotal =-11434.097 grad(E)=34.818 E(BOND)=2644.532 E(ANGL)=2430.942 | | E(DIHE)=1843.957 E(IMPR)=200.491 E(VDW )=339.852 E(ELEC)=-19019.062 | | E(HARM)=0.000 E(CDIH)=30.043 E(NCS )=0.000 E(NOE )=95.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2641.785 E(kin)=8719.221 temperature=501.224 | | Etotal =-11361.005 grad(E)=35.007 E(BOND)=2704.658 E(ANGL)=2380.603 | | E(DIHE)=1844.493 E(IMPR)=197.989 E(VDW )=420.330 E(ELEC)=-19028.606 | | E(HARM)=0.000 E(CDIH)=20.798 E(NCS )=0.000 E(NOE )=98.729 | | 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)=71.470 E(kin)=45.899 temperature=2.639 | | Etotal =67.644 grad(E)=0.167 E(BOND)=48.153 E(ANGL)=41.125 | | E(DIHE)=10.909 E(IMPR)=5.577 E(VDW )=45.165 E(ELEC)=52.024 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=9.230 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2329.767 E(kin)=8704.368 temperature=500.370 | | Etotal =-11034.136 grad(E)=35.365 E(BOND)=2762.486 E(ANGL)=2403.828 | | E(DIHE)=1893.342 E(IMPR)=200.375 E(VDW )=524.466 E(ELEC)=-18938.769 | | E(HARM)=0.000 E(CDIH)=20.396 E(NCS )=0.000 E(NOE )=99.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=505.256 E(kin)=55.908 temperature=3.214 | | Etotal =500.438 grad(E)=0.562 E(BOND)=91.878 E(ANGL)=53.317 | | E(DIHE)=83.927 E(IMPR)=12.924 E(VDW )=141.725 E(ELEC)=298.982 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=11.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2783.257 E(kin)=8742.480 temperature=502.561 | | Etotal =-11525.737 grad(E)=34.496 E(BOND)=2637.521 E(ANGL)=2335.376 | | E(DIHE)=1877.875 E(IMPR)=193.375 E(VDW )=389.196 E(ELEC)=-19076.276 | | E(HARM)=0.000 E(CDIH)=22.563 E(NCS )=0.000 E(NOE )=94.633 | | 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)=-2757.977 E(kin)=8710.660 temperature=500.731 | | Etotal =-11468.636 grad(E)=34.954 E(BOND)=2693.408 E(ANGL)=2365.411 | | E(DIHE)=1862.353 E(IMPR)=199.407 E(VDW )=415.964 E(ELEC)=-19124.248 | | E(HARM)=0.000 E(CDIH)=18.782 E(NCS )=0.000 E(NOE )=100.286 | | 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)=26.484 E(kin)=38.355 temperature=2.205 | | Etotal =36.206 grad(E)=0.204 E(BOND)=47.242 E(ANGL)=40.987 | | E(DIHE)=9.057 E(IMPR)=11.474 E(VDW )=41.316 E(ELEC)=65.934 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=11.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2341.036 E(kin)=8704.534 temperature=500.379 | | Etotal =-11045.570 grad(E)=35.354 E(BOND)=2760.668 E(ANGL)=2402.817 | | E(DIHE)=1892.526 E(IMPR)=200.350 E(VDW )=521.610 E(ELEC)=-18943.650 | | E(HARM)=0.000 E(CDIH)=20.353 E(NCS )=0.000 E(NOE )=99.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=503.272 E(kin)=55.526 temperature=3.192 | | Etotal =498.718 grad(E)=0.559 E(BOND)=91.654 E(ANGL)=53.385 | | E(DIHE)=82.977 E(IMPR)=12.889 E(VDW )=141.081 E(ELEC)=296.705 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=11.074 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2519.763 E(kin)=8699.956 temperature=500.116 | | Etotal =-11219.719 grad(E)=35.215 E(BOND)=2689.687 E(ANGL)=2382.560 | | E(DIHE)=1848.349 E(IMPR)=181.464 E(VDW )=475.095 E(ELEC)=-18900.500 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=91.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2626.771 E(kin)=8665.449 temperature=498.133 | | Etotal =-11292.219 grad(E)=35.137 E(BOND)=2715.853 E(ANGL)=2361.049 | | E(DIHE)=1865.695 E(IMPR)=197.761 E(VDW )=419.664 E(ELEC)=-18966.816 | | E(HARM)=0.000 E(CDIH)=19.175 E(NCS )=0.000 E(NOE )=95.402 | | 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)=98.379 E(kin)=43.675 temperature=2.511 | | Etotal =97.052 grad(E)=0.222 E(BOND)=39.168 E(ANGL)=32.823 | | E(DIHE)=6.265 E(IMPR)=8.673 E(VDW )=55.281 E(ELEC)=64.940 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=7.843 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2348.363 E(kin)=8703.532 temperature=500.322 | | Etotal =-11051.894 grad(E)=35.348 E(BOND)=2759.519 E(ANGL)=2401.746 | | E(DIHE)=1891.838 E(IMPR)=200.284 E(VDW )=518.996 E(ELEC)=-18944.244 | | E(HARM)=0.000 E(CDIH)=20.323 E(NCS )=0.000 E(NOE )=99.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=499.075 E(kin)=55.598 temperature=3.196 | | Etotal =494.068 grad(E)=0.554 E(BOND)=90.964 E(ANGL)=53.367 | | E(DIHE)=82.022 E(IMPR)=12.804 E(VDW )=140.469 E(ELEC)=293.084 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=11.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2543.191 E(kin)=8710.592 temperature=500.728 | | Etotal =-11253.782 grad(E)=34.774 E(BOND)=2659.127 E(ANGL)=2464.113 | | E(DIHE)=1853.073 E(IMPR)=198.225 E(VDW )=419.862 E(ELEC)=-18967.225 | | E(HARM)=0.000 E(CDIH)=18.584 E(NCS )=0.000 E(NOE )=100.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.877 E(kin)=8700.180 temperature=500.129 | | Etotal =-11272.057 grad(E)=35.171 E(BOND)=2723.435 E(ANGL)=2377.073 | | E(DIHE)=1849.218 E(IMPR)=191.442 E(VDW )=435.127 E(ELEC)=-18970.047 | | E(HARM)=0.000 E(CDIH)=21.332 E(NCS )=0.000 E(NOE )=100.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.333 E(kin)=43.900 temperature=2.524 | | Etotal =46.211 grad(E)=0.199 E(BOND)=42.236 E(ANGL)=35.094 | | E(DIHE)=5.496 E(IMPR)=5.081 E(VDW )=27.390 E(ELEC)=34.684 | | E(HARM)=0.000 E(CDIH)=7.328 E(NCS )=0.000 E(NOE )=6.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2353.951 E(kin)=8703.448 temperature=500.317 | | Etotal =-11057.398 grad(E)=35.344 E(BOND)=2758.617 E(ANGL)=2401.129 | | E(DIHE)=1890.773 E(IMPR)=200.063 E(VDW )=516.900 E(ELEC)=-18944.889 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=99.662 | | 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 2000 steps ----------------------- | E(kin)+E(total)=494.050 E(kin)=55.338 temperature=3.181 | | Etotal =489.117 grad(E)=0.549 E(BOND)=90.244 E(ANGL)=53.127 | | E(DIHE)=81.268 E(IMPR)=12.744 E(VDW )=139.386 E(ELEC)=289.477 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=10.942 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.06291 -0.05943 0.00223 ang. mom. [amu A/ps] :-441265.42681 -92162.78882 75747.71146 kin. ener. [Kcal/mol] : 2.61364 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/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 14914 exclusions, 5043 interactions(1-4) and 9871 GB exclusions NBONDS: found 688358 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)=-1363.925 E(kin)=8555.415 temperature=491.807 | | Etotal =-9919.340 grad(E)=34.314 E(BOND)=2610.979 E(ANGL)=2532.032 | | E(DIHE)=3088.456 E(IMPR)=277.515 E(VDW )=419.862 E(ELEC)=-18967.225 | | E(HARM)=0.000 E(CDIH)=18.584 E(NCS )=0.000 E(NOE )=100.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1324.480 E(kin)=8741.145 temperature=502.484 | | Etotal =-10065.625 grad(E)=34.938 E(BOND)=2687.534 E(ANGL)=2392.882 | | E(DIHE)=2920.867 E(IMPR)=244.100 E(VDW )=347.652 E(ELEC)=-18766.481 | | E(HARM)=0.000 E(CDIH)=15.008 E(NCS )=0.000 E(NOE )=92.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1300.975 E(kin)=8698.905 temperature=500.056 | | Etotal =-9999.880 grad(E)=35.254 E(BOND)=2726.927 E(ANGL)=2452.481 | | E(DIHE)=2951.307 E(IMPR)=250.745 E(VDW )=432.602 E(ELEC)=-18941.801 | | E(HARM)=0.000 E(CDIH)=21.406 E(NCS )=0.000 E(NOE )=106.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.911 E(kin)=84.875 temperature=4.879 | | Etotal =89.992 grad(E)=0.494 E(BOND)=57.957 E(ANGL)=53.848 | | E(DIHE)=53.119 E(IMPR)=10.521 E(VDW )=25.313 E(ELEC)=60.812 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=13.695 | | 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 689183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1262.630 E(kin)=8716.191 temperature=501.049 | | Etotal =-9978.821 grad(E)=35.081 E(BOND)=2709.834 E(ANGL)=2413.388 | | E(DIHE)=2932.718 E(IMPR)=236.918 E(VDW )=330.141 E(ELEC)=-18727.645 | | E(HARM)=0.000 E(CDIH)=21.195 E(NCS )=0.000 E(NOE )=104.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1262.039 E(kin)=8689.682 temperature=499.526 | | Etotal =-9951.721 grad(E)=35.260 E(BOND)=2730.684 E(ANGL)=2431.377 | | E(DIHE)=2939.231 E(IMPR)=244.142 E(VDW )=325.302 E(ELEC)=-18749.368 | | E(HARM)=0.000 E(CDIH)=24.337 E(NCS )=0.000 E(NOE )=102.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.593 E(kin)=53.543 temperature=3.078 | | Etotal =60.093 grad(E)=0.310 E(BOND)=55.385 E(ANGL)=45.871 | | E(DIHE)=17.787 E(IMPR)=5.266 E(VDW )=21.789 E(ELEC)=51.342 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=7.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1281.507 E(kin)=8694.293 temperature=499.791 | | Etotal =-9975.801 grad(E)=35.257 E(BOND)=2728.805 E(ANGL)=2441.929 | | E(DIHE)=2945.269 E(IMPR)=247.444 E(VDW )=378.952 E(ELEC)=-18845.585 | | E(HARM)=0.000 E(CDIH)=22.871 E(NCS )=0.000 E(NOE )=104.514 | | 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 100 steps ----------------------- | E(kin)+E(total)=43.367 E(kin)=71.109 temperature=4.088 | | Etotal =80.216 grad(E)=0.412 E(BOND)=56.717 E(ANGL)=51.120 | | E(DIHE)=40.068 E(IMPR)=8.950 E(VDW )=58.618 E(ELEC)=111.466 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=11.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1339.474 E(kin)=8651.124 temperature=497.309 | | Etotal =-9990.598 grad(E)=35.213 E(BOND)=2695.780 E(ANGL)=2430.195 | | E(DIHE)=2932.826 E(IMPR)=271.626 E(VDW )=335.425 E(ELEC)=-18794.451 | | E(HARM)=0.000 E(CDIH)=23.456 E(NCS )=0.000 E(NOE )=114.545 | | 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)=-1320.873 E(kin)=8705.820 temperature=500.453 | | Etotal =-10026.693 grad(E)=35.208 E(BOND)=2721.500 E(ANGL)=2409.601 | | E(DIHE)=2915.008 E(IMPR)=242.659 E(VDW )=309.531 E(ELEC)=-18746.924 | | E(HARM)=0.000 E(CDIH)=22.468 E(NCS )=0.000 E(NOE )=99.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.295 E(kin)=50.874 temperature=2.924 | | Etotal =63.283 grad(E)=0.324 E(BOND)=53.693 E(ANGL)=40.102 | | E(DIHE)=13.540 E(IMPR)=10.938 E(VDW )=30.724 E(ELEC)=63.529 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=9.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1294.629 E(kin)=8698.136 temperature=500.012 | | Etotal =-9992.765 grad(E)=35.241 E(BOND)=2726.370 E(ANGL)=2431.153 | | E(DIHE)=2935.182 E(IMPR)=245.849 E(VDW )=355.812 E(ELEC)=-18812.698 | | E(HARM)=0.000 E(CDIH)=22.737 E(NCS )=0.000 E(NOE )=102.830 | | 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 150 steps ----------------------- | E(kin)+E(total)=47.457 E(kin)=65.294 temperature=3.753 | | Etotal =78.742 grad(E)=0.386 E(BOND)=55.833 E(ANGL)=50.104 | | E(DIHE)=36.536 E(IMPR)=9.918 E(VDW )=60.633 E(ELEC)=108.588 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=10.839 | | 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 690098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1336.973 E(kin)=8748.997 temperature=502.935 | | Etotal =-10085.970 grad(E)=35.408 E(BOND)=2698.221 E(ANGL)=2445.645 | | E(DIHE)=2884.602 E(IMPR)=235.671 E(VDW )=386.726 E(ELEC)=-18861.443 | | E(HARM)=0.000 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=108.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1329.220 E(kin)=8701.783 temperature=500.221 | | Etotal =-10031.003 grad(E)=35.294 E(BOND)=2724.541 E(ANGL)=2403.886 | | E(DIHE)=2910.055 E(IMPR)=249.634 E(VDW )=370.536 E(ELEC)=-18814.336 | | E(HARM)=0.000 E(CDIH)=23.114 E(NCS )=0.000 E(NOE )=101.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.741 E(kin)=49.907 temperature=2.869 | | Etotal =52.113 grad(E)=0.283 E(BOND)=60.950 E(ANGL)=38.217 | | E(DIHE)=20.684 E(IMPR)=10.869 E(VDW )=23.936 E(ELEC)=43.364 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=9.827 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1303.277 E(kin)=8699.047 temperature=500.064 | | Etotal =-10002.324 grad(E)=35.254 E(BOND)=2725.913 E(ANGL)=2424.336 | | E(DIHE)=2928.900 E(IMPR)=246.795 E(VDW )=359.493 E(ELEC)=-18813.107 | | E(HARM)=0.000 E(CDIH)=22.831 E(NCS )=0.000 E(NOE )=102.515 | | 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 200 steps ----------------------- | E(kin)+E(total)=44.843 E(kin)=61.827 temperature=3.554 | | Etotal =74.855 grad(E)=0.364 E(BOND)=57.161 E(ANGL)=48.861 | | E(DIHE)=35.022 E(IMPR)=10.296 E(VDW )=54.232 E(ELEC)=96.510 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=10.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.01934 0.08281 0.01543 ang. mom. [amu A/ps] : 76276.68574 52294.17626-190220.34241 kin. ener. [Kcal/mol] : 2.60498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1657.755 E(kin)=8317.613 temperature=478.137 | | Etotal =-9975.368 grad(E)=34.910 E(BOND)=2647.083 E(ANGL)=2513.118 | | E(DIHE)=2884.602 E(IMPR)=329.939 E(VDW )=386.726 E(ELEC)=-18861.443 | | E(HARM)=0.000 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=108.646 | | 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 690473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1947.293 E(kin)=8341.482 temperature=479.509 | | Etotal =-10288.775 grad(E)=34.753 E(BOND)=2607.643 E(ANGL)=2276.215 | | E(DIHE)=2926.448 E(IMPR)=261.287 E(VDW )=334.723 E(ELEC)=-18831.139 | | E(HARM)=0.000 E(CDIH)=25.910 E(NCS )=0.000 E(NOE )=110.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1876.740 E(kin)=8300.235 temperature=477.138 | | Etotal =-10176.975 grad(E)=35.049 E(BOND)=2690.273 E(ANGL)=2356.306 | | E(DIHE)=2891.498 E(IMPR)=285.092 E(VDW )=328.144 E(ELEC)=-18851.491 | | E(HARM)=0.000 E(CDIH)=20.520 E(NCS )=0.000 E(NOE )=102.683 | | 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)=107.636 E(kin)=76.782 temperature=4.414 | | Etotal =105.494 grad(E)=0.380 E(BOND)=58.051 E(ANGL)=64.130 | | E(DIHE)=19.148 E(IMPR)=15.561 E(VDW )=22.140 E(ELEC)=38.657 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=10.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2101.345 E(kin)=8368.754 temperature=481.077 | | Etotal =-10470.099 grad(E)=34.123 E(BOND)=2555.360 E(ANGL)=2296.666 | | E(DIHE)=2889.733 E(IMPR)=280.761 E(VDW )=331.703 E(ELEC)=-18936.964 | | E(HARM)=0.000 E(CDIH)=20.949 E(NCS )=0.000 E(NOE )=91.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2019.655 E(kin)=8280.847 temperature=476.024 | | Etotal =-10300.503 grad(E)=34.895 E(BOND)=2668.082 E(ANGL)=2307.060 | | E(DIHE)=2897.214 E(IMPR)=281.104 E(VDW )=325.009 E(ELEC)=-18896.172 | | E(HARM)=0.000 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=97.660 | | 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)=52.700 E(kin)=54.800 temperature=3.150 | | Etotal =79.774 grad(E)=0.442 E(BOND)=56.741 E(ANGL)=42.340 | | E(DIHE)=17.352 E(IMPR)=9.421 E(VDW )=12.620 E(ELEC)=54.669 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=9.283 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1948.198 E(kin)=8290.541 temperature=476.581 | | Etotal =-10238.739 grad(E)=34.972 E(BOND)=2679.177 E(ANGL)=2331.683 | | E(DIHE)=2894.356 E(IMPR)=283.098 E(VDW )=326.577 E(ELEC)=-18873.831 | | E(HARM)=0.000 E(CDIH)=20.030 E(NCS )=0.000 E(NOE )=100.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.849 E(kin)=67.403 temperature=3.875 | | Etotal =112.077 grad(E)=0.419 E(BOND)=58.462 E(ANGL)=59.657 | | E(DIHE)=18.494 E(IMPR)=13.016 E(VDW )=18.088 E(ELEC)=52.351 | | E(HARM)=0.000 E(CDIH)=5.092 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 | ------------------------------------------------------------------------------- NBONDS: found 688986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2157.292 E(kin)=8295.246 temperature=476.851 | | Etotal =-10452.537 grad(E)=34.709 E(BOND)=2633.706 E(ANGL)=2293.458 | | E(DIHE)=2898.015 E(IMPR)=278.513 E(VDW )=433.507 E(ELEC)=-19113.006 | | E(HARM)=0.000 E(CDIH)=21.605 E(NCS )=0.000 E(NOE )=101.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.495 E(kin)=8271.240 temperature=475.471 | | Etotal =-10431.735 grad(E)=34.699 E(BOND)=2645.563 E(ANGL)=2329.540 | | E(DIHE)=2891.624 E(IMPR)=279.270 E(VDW )=397.723 E(ELEC)=-19084.809 | | E(HARM)=0.000 E(CDIH)=18.718 E(NCS )=0.000 E(NOE )=90.637 | | 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)=37.920 E(kin)=67.404 temperature=3.875 | | Etotal =71.671 grad(E)=0.399 E(BOND)=70.502 E(ANGL)=46.522 | | E(DIHE)=3.233 E(IMPR)=8.346 E(VDW )=47.977 E(ELEC)=52.755 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2018.963 E(kin)=8284.107 temperature=476.211 | | Etotal =-10303.071 grad(E)=34.881 E(BOND)=2667.972 E(ANGL)=2330.969 | | E(DIHE)=2893.446 E(IMPR)=281.822 E(VDW )=350.292 E(ELEC)=-18944.157 | | E(HARM)=0.000 E(CDIH)=19.593 E(NCS )=0.000 E(NOE )=96.993 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.699 E(kin)=68.015 temperature=3.910 | | Etotal =135.513 grad(E)=0.432 E(BOND)=64.703 E(ANGL)=55.634 | | E(DIHE)=15.270 E(IMPR)=11.808 E(VDW )=45.937 E(ELEC)=112.456 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=9.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2158.891 E(kin)=8273.239 temperature=475.586 | | Etotal =-10432.130 grad(E)=34.684 E(BOND)=2611.413 E(ANGL)=2291.657 | | E(DIHE)=2902.291 E(IMPR)=290.319 E(VDW )=404.192 E(ELEC)=-19051.756 | | E(HARM)=0.000 E(CDIH)=18.106 E(NCS )=0.000 E(NOE )=101.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2191.058 E(kin)=8262.716 temperature=474.981 | | Etotal =-10453.774 grad(E)=34.640 E(BOND)=2648.207 E(ANGL)=2313.952 | | E(DIHE)=2896.437 E(IMPR)=284.411 E(VDW )=409.505 E(ELEC)=-19129.466 | | E(HARM)=0.000 E(CDIH)=17.416 E(NCS )=0.000 E(NOE )=105.763 | | 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)=24.347 E(kin)=35.720 temperature=2.053 | | Etotal =42.232 grad(E)=0.195 E(BOND)=53.654 E(ANGL)=32.081 | | E(DIHE)=9.457 E(IMPR)=9.579 E(VDW )=12.904 E(ELEC)=56.877 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=11.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2061.987 E(kin)=8278.759 temperature=475.904 | | Etotal =-10340.747 grad(E)=34.821 E(BOND)=2663.031 E(ANGL)=2326.715 | | E(DIHE)=2894.193 E(IMPR)=282.469 E(VDW )=365.095 E(ELEC)=-18990.484 | | E(HARM)=0.000 E(CDIH)=19.049 E(NCS )=0.000 E(NOE )=99.186 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.415 E(kin)=62.244 temperature=3.578 | | Etotal =135.930 grad(E)=0.401 E(BOND)=62.712 E(ANGL)=51.312 | | E(DIHE)=14.104 E(IMPR)=11.347 E(VDW )=47.767 E(ELEC)=129.352 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=11.045 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.04807 -0.00697 0.00347 ang. mom. [amu A/ps] :-321923.43243-242008.44272 228223.70164 kin. ener. [Kcal/mol] : 0.82689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2447.501 E(kin)=7852.169 temperature=451.381 | | Etotal =-10299.670 grad(E)=34.309 E(BOND)=2564.147 E(ANGL)=2355.256 | | E(DIHE)=2902.291 E(IMPR)=406.447 E(VDW )=404.192 E(ELEC)=-19051.756 | | E(HARM)=0.000 E(CDIH)=18.106 E(NCS )=0.000 E(NOE )=101.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3081.189 E(kin)=7892.622 temperature=453.707 | | Etotal =-10973.810 grad(E)=33.351 E(BOND)=2482.794 E(ANGL)=2146.320 | | E(DIHE)=2891.137 E(IMPR)=321.663 E(VDW )=419.514 E(ELEC)=-19346.971 | | E(HARM)=0.000 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=96.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2810.560 E(kin)=7906.031 temperature=454.477 | | Etotal =-10716.591 grad(E)=33.712 E(BOND)=2557.325 E(ANGL)=2240.702 | | E(DIHE)=2893.975 E(IMPR)=343.367 E(VDW )=324.706 E(ELEC)=-19194.066 | | E(HARM)=0.000 E(CDIH)=19.276 E(NCS )=0.000 E(NOE )=98.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.833 E(kin)=49.761 temperature=2.861 | | Etotal =172.777 grad(E)=0.268 E(BOND)=34.928 E(ANGL)=52.204 | | E(DIHE)=9.608 E(IMPR)=16.252 E(VDW )=36.870 E(ELEC)=101.904 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=8.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3164.944 E(kin)=7842.019 temperature=450.798 | | Etotal =-11006.963 grad(E)=33.331 E(BOND)=2533.186 E(ANGL)=2194.708 | | E(DIHE)=2877.625 E(IMPR)=306.746 E(VDW )=370.132 E(ELEC)=-19391.248 | | E(HARM)=0.000 E(CDIH)=16.202 E(NCS )=0.000 E(NOE )=85.686 | | 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)=-3097.308 E(kin)=7837.882 temperature=450.560 | | Etotal =-10935.191 grad(E)=33.411 E(BOND)=2531.433 E(ANGL)=2171.380 | | E(DIHE)=2887.769 E(IMPR)=316.926 E(VDW )=426.443 E(ELEC)=-19378.761 | | E(HARM)=0.000 E(CDIH)=19.185 E(NCS )=0.000 E(NOE )=90.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.026 E(kin)=37.383 temperature=2.149 | | Etotal =47.826 grad(E)=0.142 E(BOND)=38.947 E(ANGL)=32.107 | | E(DIHE)=6.503 E(IMPR)=9.543 E(VDW )=20.310 E(ELEC)=27.103 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=5.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2953.934 E(kin)=7871.956 temperature=452.519 | | Etotal =-10825.891 grad(E)=33.561 E(BOND)=2544.379 E(ANGL)=2206.041 | | E(DIHE)=2890.872 E(IMPR)=330.146 E(VDW )=375.574 E(ELEC)=-19286.414 | | E(HARM)=0.000 E(CDIH)=19.230 E(NCS )=0.000 E(NOE )=94.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.060 E(kin)=55.658 temperature=3.200 | | Etotal =167.380 grad(E)=0.262 E(BOND)=39.192 E(ANGL)=55.492 | | E(DIHE)=8.771 E(IMPR)=18.772 E(VDW )=58.937 E(ELEC)=118.691 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=7.798 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3226.638 E(kin)=7864.266 temperature=452.077 | | Etotal =-11090.903 grad(E)=33.108 E(BOND)=2507.622 E(ANGL)=2156.919 | | E(DIHE)=2877.531 E(IMPR)=314.109 E(VDW )=442.473 E(ELEC)=-19505.228 | | E(HARM)=0.000 E(CDIH)=17.417 E(NCS )=0.000 E(NOE )=98.253 | | 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)=-3185.944 E(kin)=7835.453 temperature=450.420 | | Etotal =-11021.397 grad(E)=33.347 E(BOND)=2531.456 E(ANGL)=2161.112 | | E(DIHE)=2895.532 E(IMPR)=306.000 E(VDW )=392.871 E(ELEC)=-19428.335 | | E(HARM)=0.000 E(CDIH)=19.183 E(NCS )=0.000 E(NOE )=100.785 | | 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)=16.981 E(kin)=31.794 temperature=1.828 | | Etotal =36.545 grad(E)=0.140 E(BOND)=28.830 E(ANGL)=26.294 | | E(DIHE)=10.310 E(IMPR)=7.024 E(VDW )=32.728 E(ELEC)=41.188 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=11.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3031.271 E(kin)=7859.789 temperature=451.819 | | Etotal =-10891.059 grad(E)=33.490 E(BOND)=2540.071 E(ANGL)=2191.065 | | E(DIHE)=2892.425 E(IMPR)=322.097 E(VDW )=381.340 E(ELEC)=-19333.721 | | E(HARM)=0.000 E(CDIH)=19.215 E(NCS )=0.000 E(NOE )=96.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.124 E(kin)=51.945 temperature=2.986 | | Etotal =166.182 grad(E)=0.250 E(BOND)=36.581 E(ANGL)=52.268 | | E(DIHE)=9.568 E(IMPR)=19.518 E(VDW )=52.338 E(ELEC)=120.138 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=9.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3267.384 E(kin)=7817.260 temperature=449.374 | | Etotal =-11084.644 grad(E)=33.140 E(BOND)=2549.290 E(ANGL)=2259.298 | | E(DIHE)=2876.410 E(IMPR)=329.793 E(VDW )=486.942 E(ELEC)=-19691.849 | | E(HARM)=0.000 E(CDIH)=19.063 E(NCS )=0.000 E(NOE )=86.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3279.102 E(kin)=7831.700 temperature=450.205 | | Etotal =-11110.802 grad(E)=33.269 E(BOND)=2520.866 E(ANGL)=2194.060 | | E(DIHE)=2879.238 E(IMPR)=323.301 E(VDW )=455.492 E(ELEC)=-19605.866 | | E(HARM)=0.000 E(CDIH)=18.412 E(NCS )=0.000 E(NOE )=103.696 | | 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)=43.068 E(kin)=49.453 temperature=2.843 | | Etotal =60.498 grad(E)=0.219 E(BOND)=42.469 E(ANGL)=35.078 | | E(DIHE)=9.192 E(IMPR)=6.493 E(VDW )=25.567 E(ELEC)=59.480 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=6.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3093.228 E(kin)=7852.767 temperature=451.416 | | Etotal =-10945.995 grad(E)=33.435 E(BOND)=2535.270 E(ANGL)=2191.813 | | E(DIHE)=2889.129 E(IMPR)=322.398 E(VDW )=399.878 E(ELEC)=-19401.757 | | E(HARM)=0.000 E(CDIH)=19.014 E(NCS )=0.000 E(NOE )=98.260 | | 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 200 steps ----------------------- | E(kin)+E(total)=200.607 E(kin)=52.755 temperature=3.033 | | Etotal =175.161 grad(E)=0.261 E(BOND)=39.035 E(ANGL)=48.562 | | E(DIHE)=11.063 E(IMPR)=17.220 E(VDW )=56.998 E(ELEC)=159.988 | | E(HARM)=0.000 E(CDIH)=4.621 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.04678 0.04361 0.07339 ang. mom. [amu A/ps] : 212699.50647-120587.52416-239196.26671 kin. ener. [Kcal/mol] : 3.30428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3481.380 E(kin)=7452.290 temperature=428.394 | | Etotal =-10933.670 grad(E)=32.825 E(BOND)=2505.467 E(ANGL)=2322.177 | | E(DIHE)=2876.410 E(IMPR)=461.711 E(VDW )=486.942 E(ELEC)=-19691.849 | | E(HARM)=0.000 E(CDIH)=19.063 E(NCS )=0.000 E(NOE )=86.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4068.976 E(kin)=7547.891 temperature=433.890 | | Etotal =-11616.866 grad(E)=31.653 E(BOND)=2363.036 E(ANGL)=2016.044 | | E(DIHE)=2880.018 E(IMPR)=329.408 E(VDW )=444.348 E(ELEC)=-19757.763 | | E(HARM)=0.000 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=93.032 | | 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)=-3845.495 E(kin)=7466.474 temperature=429.210 | | Etotal =-11311.969 grad(E)=32.328 E(BOND)=2442.882 E(ANGL)=2145.145 | | E(DIHE)=2874.580 E(IMPR)=353.740 E(VDW )=446.903 E(ELEC)=-19693.523 | | E(HARM)=0.000 E(CDIH)=18.107 E(NCS )=0.000 E(NOE )=100.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.719 E(kin)=49.801 temperature=2.863 | | Etotal =151.954 grad(E)=0.268 E(BOND)=38.856 E(ANGL)=59.756 | | E(DIHE)=9.971 E(IMPR)=32.419 E(VDW )=19.547 E(ELEC)=56.634 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=6.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4260.287 E(kin)=7330.999 temperature=421.422 | | Etotal =-11591.286 grad(E)=32.225 E(BOND)=2446.383 E(ANGL)=2051.870 | | E(DIHE)=2888.139 E(IMPR)=333.497 E(VDW )=536.694 E(ELEC)=-19969.338 | | E(HARM)=0.000 E(CDIH)=21.889 E(NCS )=0.000 E(NOE )=99.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4202.124 E(kin)=7413.393 temperature=426.158 | | Etotal =-11615.517 grad(E)=31.953 E(BOND)=2401.789 E(ANGL)=2055.634 | | E(DIHE)=2888.916 E(IMPR)=321.860 E(VDW )=456.393 E(ELEC)=-19859.882 | | E(HARM)=0.000 E(CDIH)=17.654 E(NCS )=0.000 E(NOE )=102.119 | | 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)=44.710 E(kin)=37.644 temperature=2.164 | | Etotal =42.900 grad(E)=0.164 E(BOND)=26.251 E(ANGL)=28.162 | | E(DIHE)=11.727 E(IMPR)=9.760 E(VDW )=45.176 E(ELEC)=74.786 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=10.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4023.809 E(kin)=7439.934 temperature=427.684 | | Etotal =-11463.743 grad(E)=32.141 E(BOND)=2422.335 E(ANGL)=2100.390 | | E(DIHE)=2881.748 E(IMPR)=337.800 E(VDW )=451.648 E(ELEC)=-19776.703 | | E(HARM)=0.000 E(CDIH)=17.881 E(NCS )=0.000 E(NOE )=101.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=219.224 E(kin)=51.507 temperature=2.961 | | Etotal =188.416 grad(E)=0.291 E(BOND)=39.008 E(ANGL)=64.691 | | E(DIHE)=13.033 E(IMPR)=28.761 E(VDW )=35.128 E(ELEC)=106.391 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=8.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4314.141 E(kin)=7391.350 temperature=424.891 | | Etotal =-11705.491 grad(E)=31.994 E(BOND)=2389.728 E(ANGL)=1982.770 | | E(DIHE)=2886.398 E(IMPR)=354.680 E(VDW )=483.339 E(ELEC)=-19910.929 | | E(HARM)=0.000 E(CDIH)=13.619 E(NCS )=0.000 E(NOE )=94.904 | | 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)=-4283.552 E(kin)=7400.560 temperature=425.420 | | Etotal =-11684.111 grad(E)=31.936 E(BOND)=2403.591 E(ANGL)=2040.101 | | E(DIHE)=2881.667 E(IMPR)=329.405 E(VDW )=538.190 E(ELEC)=-19986.447 | | E(HARM)=0.000 E(CDIH)=16.520 E(NCS )=0.000 E(NOE )=92.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.708 E(kin)=28.008 temperature=1.610 | | Etotal =34.958 grad(E)=0.176 E(BOND)=30.138 E(ANGL)=32.586 | | E(DIHE)=3.716 E(IMPR)=20.569 E(VDW )=26.876 E(ELEC)=36.534 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4110.390 E(kin)=7426.809 temperature=426.929 | | Etotal =-11537.199 grad(E)=32.073 E(BOND)=2416.087 E(ANGL)=2080.293 | | E(DIHE)=2881.721 E(IMPR)=335.002 E(VDW )=480.496 E(ELEC)=-19846.617 | | E(HARM)=0.000 E(CDIH)=17.427 E(NCS )=0.000 E(NOE )=98.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.230 E(kin)=48.730 temperature=2.801 | | Etotal =186.724 grad(E)=0.276 E(BOND)=37.353 E(ANGL)=62.862 | | E(DIHE)=10.855 E(IMPR)=26.611 E(VDW )=52.228 E(ELEC)=133.293 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=8.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4386.403 E(kin)=7346.200 temperature=422.296 | | Etotal =-11732.603 grad(E)=32.086 E(BOND)=2423.809 E(ANGL)=2048.244 | | E(DIHE)=2881.559 E(IMPR)=335.012 E(VDW )=456.564 E(ELEC)=-19999.869 | | E(HARM)=0.000 E(CDIH)=12.295 E(NCS )=0.000 E(NOE )=109.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4359.582 E(kin)=7401.776 temperature=425.490 | | Etotal =-11761.359 grad(E)=31.840 E(BOND)=2395.708 E(ANGL)=2024.596 | | E(DIHE)=2888.317 E(IMPR)=328.810 E(VDW )=460.007 E(ELEC)=-19969.251 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=95.377 | | 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)=24.294 E(kin)=32.805 temperature=1.886 | | Etotal =37.136 grad(E)=0.190 E(BOND)=31.794 E(ANGL)=44.030 | | E(DIHE)=4.272 E(IMPR)=9.820 E(VDW )=37.060 E(ELEC)=38.575 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=6.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4172.688 E(kin)=7420.551 temperature=426.570 | | Etotal =-11593.239 grad(E)=32.014 E(BOND)=2410.992 E(ANGL)=2066.369 | | E(DIHE)=2883.370 E(IMPR)=333.454 E(VDW )=475.373 E(ELEC)=-19877.276 | | E(HARM)=0.000 E(CDIH)=16.839 E(NCS )=0.000 E(NOE )=97.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.215 E(kin)=46.557 temperature=2.676 | | Etotal =189.514 grad(E)=0.276 E(BOND)=37.108 E(ANGL)=63.483 | | E(DIHE)=10.055 E(IMPR)=23.715 E(VDW )=49.678 E(ELEC)=128.519 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=8.280 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.00016 -0.05096 0.01765 ang. mom. [amu A/ps] : 148112.46021 183463.02375 20965.74025 kin. ener. [Kcal/mol] : 1.01404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4688.348 E(kin)=6897.100 temperature=396.479 | | Etotal =-11585.448 grad(E)=31.836 E(BOND)=2380.624 E(ANGL)=2104.579 | | E(DIHE)=2881.559 E(IMPR)=469.017 E(VDW )=456.564 E(ELEC)=-19999.869 | | E(HARM)=0.000 E(CDIH)=12.295 E(NCS )=0.000 E(NOE )=109.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5087.154 E(kin)=7007.543 temperature=402.828 | | Etotal =-12094.697 grad(E)=31.460 E(BOND)=2323.901 E(ANGL)=1933.094 | | E(DIHE)=2861.998 E(IMPR)=353.979 E(VDW )=517.066 E(ELEC)=-20190.386 | | E(HARM)=0.000 E(CDIH)=10.509 E(NCS )=0.000 E(NOE )=95.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4875.923 E(kin)=7010.019 temperature=402.970 | | Etotal =-11885.942 grad(E)=31.512 E(BOND)=2351.904 E(ANGL)=1978.018 | | E(DIHE)=2881.320 E(IMPR)=369.101 E(VDW )=469.944 E(ELEC)=-20050.663 | | E(HARM)=0.000 E(CDIH)=14.367 E(NCS )=0.000 E(NOE )=100.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.355 E(kin)=36.040 temperature=2.072 | | Etotal =136.763 grad(E)=0.197 E(BOND)=42.503 E(ANGL)=39.831 | | E(DIHE)=7.966 E(IMPR)=29.501 E(VDW )=49.944 E(ELEC)=122.720 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=8.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5195.734 E(kin)=6947.433 temperature=399.373 | | Etotal =-12143.167 grad(E)=31.208 E(BOND)=2280.750 E(ANGL)=1975.407 | | E(DIHE)=2865.798 E(IMPR)=328.478 E(VDW )=534.992 E(ELEC)=-20240.223 | | E(HARM)=0.000 E(CDIH)=14.599 E(NCS )=0.000 E(NOE )=97.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5154.014 E(kin)=6969.185 temperature=400.623 | | Etotal =-12123.199 grad(E)=31.239 E(BOND)=2317.832 E(ANGL)=1954.435 | | E(DIHE)=2873.020 E(IMPR)=340.896 E(VDW )=544.110 E(ELEC)=-20264.707 | | E(HARM)=0.000 E(CDIH)=14.208 E(NCS )=0.000 E(NOE )=97.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.028 E(kin)=37.129 temperature=2.134 | | Etotal =39.228 grad(E)=0.154 E(BOND)=27.327 E(ANGL)=28.961 | | E(DIHE)=8.562 E(IMPR)=11.596 E(VDW )=20.537 E(ELEC)=31.661 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=4.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5014.969 E(kin)=6989.602 temperature=401.797 | | Etotal =-12004.571 grad(E)=31.376 E(BOND)=2334.868 E(ANGL)=1966.226 | | E(DIHE)=2877.170 E(IMPR)=354.999 E(VDW )=507.027 E(ELEC)=-20157.685 | | E(HARM)=0.000 E(CDIH)=14.288 E(NCS )=0.000 E(NOE )=98.537 | | 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)=167.759 E(kin)=41.899 temperature=2.409 | | Etotal =155.545 grad(E)=0.223 E(BOND)=39.584 E(ANGL)=36.765 | | E(DIHE)=9.252 E(IMPR)=26.481 E(VDW )=53.228 E(ELEC)=139.588 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5293.797 E(kin)=6969.406 temperature=400.636 | | Etotal =-12263.202 grad(E)=31.063 E(BOND)=2309.935 E(ANGL)=1917.562 | | E(DIHE)=2872.404 E(IMPR)=325.959 E(VDW )=530.488 E(ELEC)=-20326.924 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=93.468 | | 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)=-5241.182 E(kin)=6971.427 temperature=400.752 | | Etotal =-12212.609 grad(E)=31.140 E(BOND)=2310.092 E(ANGL)=1927.242 | | E(DIHE)=2876.030 E(IMPR)=325.506 E(VDW )=562.709 E(ELEC)=-20329.846 | | E(HARM)=0.000 E(CDIH)=15.109 E(NCS )=0.000 E(NOE )=100.550 | | 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)=51.913 E(kin)=32.557 temperature=1.872 | | Etotal =59.910 grad(E)=0.181 E(BOND)=34.841 E(ANGL)=28.515 | | E(DIHE)=10.337 E(IMPR)=6.367 E(VDW )=28.447 E(ELEC)=78.459 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=6.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5090.373 E(kin)=6983.544 temperature=401.448 | | Etotal =-12073.917 grad(E)=31.297 E(BOND)=2326.609 E(ANGL)=1953.232 | | E(DIHE)=2876.790 E(IMPR)=345.168 E(VDW )=525.588 E(ELEC)=-20215.072 | | E(HARM)=0.000 E(CDIH)=14.561 E(NCS )=0.000 E(NOE )=99.208 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.159 E(kin)=39.964 temperature=2.297 | | Etotal =164.145 grad(E)=0.238 E(BOND)=39.820 E(ANGL)=38.857 | | E(DIHE)=9.643 E(IMPR)=25.968 E(VDW )=53.363 E(ELEC)=147.066 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=6.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5366.822 E(kin)=6913.865 temperature=397.443 | | Etotal =-12280.688 grad(E)=30.965 E(BOND)=2339.653 E(ANGL)=1958.993 | | E(DIHE)=2864.403 E(IMPR)=336.895 E(VDW )=638.895 E(ELEC)=-20530.930 | | E(HARM)=0.000 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=101.305 | | 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)=-5333.102 E(kin)=6966.089 temperature=400.445 | | Etotal =-12299.190 grad(E)=31.010 E(BOND)=2309.209 E(ANGL)=1939.372 | | E(DIHE)=2864.945 E(IMPR)=313.690 E(VDW )=591.850 E(ELEC)=-20434.181 | | E(HARM)=0.000 E(CDIH)=15.485 E(NCS )=0.000 E(NOE )=100.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.655 E(kin)=40.132 temperature=2.307 | | Etotal =49.921 grad(E)=0.189 E(BOND)=34.879 E(ANGL)=27.260 | | E(DIHE)=6.762 E(IMPR)=8.794 E(VDW )=51.029 E(ELEC)=101.258 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=11.097 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5151.055 E(kin)=6979.180 temperature=401.198 | | Etotal =-12130.235 grad(E)=31.225 E(BOND)=2322.259 E(ANGL)=1949.767 | | E(DIHE)=2873.829 E(IMPR)=337.298 E(VDW )=542.153 E(ELEC)=-20269.849 | | E(HARM)=0.000 E(CDIH)=14.792 E(NCS )=0.000 E(NOE )=99.516 | | 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 200 steps ----------------------- | E(kin)+E(total)=186.115 E(kin)=40.714 temperature=2.340 | | Etotal =174.201 grad(E)=0.258 E(BOND)=39.372 E(ANGL)=36.799 | | E(DIHE)=10.367 E(IMPR)=26.662 E(VDW )=60.082 E(ELEC)=166.692 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=8.178 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.02427 -0.03656 0.00920 ang. mom. [amu A/ps] : 118821.90451 188330.47383 -93935.40184 kin. ener. [Kcal/mol] : 0.70108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5535.792 E(kin)=6592.756 temperature=378.984 | | Etotal =-12128.548 grad(E)=30.825 E(BOND)=2301.629 E(ANGL)=2014.397 | | E(DIHE)=2864.403 E(IMPR)=471.654 E(VDW )=638.895 E(ELEC)=-20530.930 | | E(HARM)=0.000 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=101.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6190.834 E(kin)=6554.388 temperature=376.778 | | Etotal =-12745.222 grad(E)=30.162 E(BOND)=2208.777 E(ANGL)=1809.778 | | E(DIHE)=2880.560 E(IMPR)=310.262 E(VDW )=555.787 E(ELEC)=-20624.270 | | E(HARM)=0.000 E(CDIH)=15.545 E(NCS )=0.000 E(NOE )=98.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5915.051 E(kin)=6602.934 temperature=379.569 | | Etotal =-12517.985 grad(E)=30.387 E(BOND)=2226.374 E(ANGL)=1857.837 | | E(DIHE)=2870.788 E(IMPR)=343.445 E(VDW )=623.677 E(ELEC)=-20553.805 | | E(HARM)=0.000 E(CDIH)=13.608 E(NCS )=0.000 E(NOE )=100.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.229 E(kin)=39.208 temperature=2.254 | | Etotal =163.381 grad(E)=0.265 E(BOND)=30.520 E(ANGL)=52.847 | | E(DIHE)=6.357 E(IMPR)=35.860 E(VDW )=49.945 E(ELEC)=41.830 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=8.298 | | 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 704395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6171.120 E(kin)=6521.060 temperature=374.863 | | Etotal =-12692.180 grad(E)=30.177 E(BOND)=2169.363 E(ANGL)=1827.871 | | E(DIHE)=2882.910 E(IMPR)=310.975 E(VDW )=579.756 E(ELEC)=-20569.362 | | E(HARM)=0.000 E(CDIH)=11.333 E(NCS )=0.000 E(NOE )=94.973 | | 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)=-6182.967 E(kin)=6520.438 temperature=374.827 | | Etotal =-12703.406 grad(E)=30.103 E(BOND)=2190.141 E(ANGL)=1801.992 | | E(DIHE)=2880.068 E(IMPR)=322.713 E(VDW )=525.416 E(ELEC)=-20537.834 | | E(HARM)=0.000 E(CDIH)=16.095 E(NCS )=0.000 E(NOE )=98.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.562 E(kin)=27.713 temperature=1.593 | | Etotal =31.795 grad(E)=0.151 E(BOND)=27.746 E(ANGL)=24.865 | | E(DIHE)=9.603 E(IMPR)=15.216 E(VDW )=24.966 E(ELEC)=45.769 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=7.893 | | 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)=-6049.009 E(kin)=6561.686 temperature=377.198 | | Etotal =-12610.695 grad(E)=30.245 E(BOND)=2208.258 E(ANGL)=1829.915 | | E(DIHE)=2875.428 E(IMPR)=333.079 E(VDW )=574.546 E(ELEC)=-20545.820 | | E(HARM)=0.000 E(CDIH)=14.851 E(NCS )=0.000 E(NOE )=99.046 | | 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 100 steps ----------------------- | E(kin)+E(total)=187.808 E(kin)=53.423 temperature=3.071 | | Etotal =149.824 grad(E)=0.258 E(BOND)=34.334 E(ANGL)=49.852 | | E(DIHE)=9.373 E(IMPR)=29.431 E(VDW )=63.029 E(ELEC)=44.565 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=8.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6272.301 E(kin)=6504.764 temperature=373.926 | | Etotal =-12777.065 grad(E)=30.086 E(BOND)=2172.672 E(ANGL)=1794.066 | | E(DIHE)=2887.779 E(IMPR)=333.641 E(VDW )=587.667 E(ELEC)=-20658.887 | | E(HARM)=0.000 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=93.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6211.496 E(kin)=6535.673 temperature=375.703 | | Etotal =-12747.169 grad(E)=30.063 E(BOND)=2197.881 E(ANGL)=1821.450 | | E(DIHE)=2876.393 E(IMPR)=328.372 E(VDW )=582.350 E(ELEC)=-20659.739 | | E(HARM)=0.000 E(CDIH)=10.067 E(NCS )=0.000 E(NOE )=96.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.366 E(kin)=39.690 temperature=2.282 | | Etotal =65.462 grad(E)=0.245 E(BOND)=31.639 E(ANGL)=30.988 | | E(DIHE)=9.062 E(IMPR)=9.927 E(VDW )=26.886 E(ELEC)=71.108 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=5.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6103.171 E(kin)=6553.015 temperature=376.699 | | Etotal =-12656.187 grad(E)=30.184 E(BOND)=2204.799 E(ANGL)=1827.093 | | E(DIHE)=2875.750 E(IMPR)=331.510 E(VDW )=577.148 E(ELEC)=-20583.793 | | E(HARM)=0.000 E(CDIH)=13.256 E(NCS )=0.000 E(NOE )=98.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.057 E(kin)=50.775 temperature=2.919 | | Etotal =143.291 grad(E)=0.268 E(BOND)=33.816 E(ANGL)=44.641 | | E(DIHE)=9.281 E(IMPR)=24.804 E(VDW )=53.879 E(ELEC)=76.768 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=7.437 | | 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 706362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6248.909 E(kin)=6571.437 temperature=377.758 | | Etotal =-12820.346 grad(E)=30.098 E(BOND)=2209.235 E(ANGL)=1791.646 | | E(DIHE)=2866.696 E(IMPR)=312.582 E(VDW )=632.223 E(ELEC)=-20748.739 | | E(HARM)=0.000 E(CDIH)=13.729 E(NCS )=0.000 E(NOE )=102.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6192.650 E(kin)=6522.692 temperature=374.956 | | Etotal =-12715.342 grad(E)=30.103 E(BOND)=2204.772 E(ANGL)=1809.358 | | E(DIHE)=2882.388 E(IMPR)=339.546 E(VDW )=615.381 E(ELEC)=-20679.486 | | E(HARM)=0.000 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=99.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.311 E(kin)=40.232 temperature=2.313 | | Etotal =52.554 grad(E)=0.177 E(BOND)=34.203 E(ANGL)=27.287 | | E(DIHE)=8.505 E(IMPR)=12.063 E(VDW )=36.624 E(ELEC)=73.770 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=7.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6125.541 E(kin)=6545.434 temperature=376.264 | | Etotal =-12670.976 grad(E)=30.164 E(BOND)=2204.792 E(ANGL)=1822.659 | | E(DIHE)=2877.409 E(IMPR)=333.519 E(VDW )=586.706 E(ELEC)=-20607.716 | | E(HARM)=0.000 E(CDIH)=13.128 E(NCS )=0.000 E(NOE )=98.527 | | 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)=156.937 E(kin)=50.106 temperature=2.880 | | Etotal =129.406 grad(E)=0.251 E(BOND)=33.913 E(ANGL)=41.710 | | E(DIHE)=9.537 E(IMPR)=22.581 E(VDW )=52.789 E(ELEC)=86.588 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=7.468 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.00688 -0.00145 0.06364 ang. mom. [amu A/ps] :-146710.60487 149972.38747 73768.25627 kin. ener. [Kcal/mol] : 1.42969 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6645.133 E(kin)=6037.902 temperature=347.088 | | Etotal =-12683.035 grad(E)=30.010 E(BOND)=2170.399 E(ANGL)=1842.761 | | E(DIHE)=2866.696 E(IMPR)=437.615 E(VDW )=632.223 E(ELEC)=-20748.739 | | E(HARM)=0.000 E(CDIH)=13.729 E(NCS )=0.000 E(NOE )=102.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7051.357 E(kin)=6087.339 temperature=349.930 | | Etotal =-13138.696 grad(E)=29.255 E(BOND)=2087.437 E(ANGL)=1703.383 | | E(DIHE)=2889.098 E(IMPR)=320.193 E(VDW )=584.039 E(ELEC)=-20830.065 | | E(HARM)=0.000 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=98.332 | | 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)=-6880.260 E(kin)=6139.576 temperature=352.933 | | Etotal =-13019.836 grad(E)=29.245 E(BOND)=2108.365 E(ANGL)=1742.465 | | E(DIHE)=2878.662 E(IMPR)=354.202 E(VDW )=598.999 E(ELEC)=-20817.260 | | E(HARM)=0.000 E(CDIH)=10.891 E(NCS )=0.000 E(NOE )=103.840 | | 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)=120.073 E(kin)=43.180 temperature=2.482 | | Etotal =110.844 grad(E)=0.240 E(BOND)=42.270 E(ANGL)=36.770 | | E(DIHE)=11.399 E(IMPR)=30.058 E(VDW )=33.040 E(ELEC)=37.899 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=6.568 | | 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 708326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7198.707 E(kin)=6131.102 temperature=352.446 | | Etotal =-13329.810 grad(E)=28.732 E(BOND)=2050.623 E(ANGL)=1660.524 | | E(DIHE)=2898.844 E(IMPR)=329.338 E(VDW )=705.294 E(ELEC)=-21066.540 | | E(HARM)=0.000 E(CDIH)=10.444 E(NCS )=0.000 E(NOE )=81.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7105.154 E(kin)=6106.619 temperature=351.038 | | Etotal =-13211.773 grad(E)=28.940 E(BOND)=2087.025 E(ANGL)=1702.226 | | E(DIHE)=2900.103 E(IMPR)=312.619 E(VDW )=668.399 E(ELEC)=-20986.410 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=91.039 | | 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)=48.210 E(kin)=36.129 temperature=2.077 | | Etotal =65.894 grad(E)=0.227 E(BOND)=27.958 E(ANGL)=33.401 | | E(DIHE)=5.247 E(IMPR)=12.424 E(VDW )=26.469 E(ELEC)=83.408 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=6.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6992.707 E(kin)=6123.097 temperature=351.986 | | Etotal =-13115.804 grad(E)=29.093 E(BOND)=2097.695 E(ANGL)=1722.345 | | E(DIHE)=2889.383 E(IMPR)=333.411 E(VDW )=633.699 E(ELEC)=-20901.835 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=97.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.966 E(kin)=43.087 temperature=2.477 | | Etotal =132.379 grad(E)=0.279 E(BOND)=37.390 E(ANGL)=40.480 | | E(DIHE)=13.916 E(IMPR)=31.003 E(VDW )=45.828 E(ELEC)=106.534 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=9.111 | | 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 710556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7324.308 E(kin)=6128.239 temperature=352.281 | | Etotal =-13452.547 grad(E)=28.832 E(BOND)=2116.540 E(ANGL)=1655.468 | | E(DIHE)=2869.506 E(IMPR)=313.376 E(VDW )=764.146 E(ELEC)=-21278.933 | | E(HARM)=0.000 E(CDIH)=14.093 E(NCS )=0.000 E(NOE )=93.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7260.705 E(kin)=6104.616 temperature=350.923 | | Etotal =-13365.321 grad(E)=28.812 E(BOND)=2072.028 E(ANGL)=1693.072 | | E(DIHE)=2874.517 E(IMPR)=319.259 E(VDW )=731.403 E(ELEC)=-21170.726 | | E(HARM)=0.000 E(CDIH)=13.083 E(NCS )=0.000 E(NOE )=102.044 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.124 E(kin)=50.691 temperature=2.914 | | Etotal =62.411 grad(E)=0.243 E(BOND)=40.126 E(ANGL)=27.196 | | E(DIHE)=6.306 E(IMPR)=11.961 E(VDW )=31.503 E(ELEC)=67.505 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=12.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7082.040 E(kin)=6116.937 temperature=351.632 | | Etotal =-13198.977 grad(E)=28.999 E(BOND)=2089.139 E(ANGL)=1712.588 | | E(DIHE)=2884.428 E(IMPR)=328.693 E(VDW )=666.267 E(ELEC)=-20991.466 | | E(HARM)=0.000 E(CDIH)=12.400 E(NCS )=0.000 E(NOE )=98.974 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.588 E(kin)=46.584 temperature=2.678 | | Etotal =163.757 grad(E)=0.298 E(BOND)=40.189 E(ANGL)=39.108 | | E(DIHE)=13.837 E(IMPR)=27.074 E(VDW )=62.067 E(ELEC)=158.595 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=10.711 | | 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 712939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7439.474 E(kin)=6162.996 temperature=354.279 | | Etotal =-13602.471 grad(E)=28.201 E(BOND)=2079.734 E(ANGL)=1639.959 | | E(DIHE)=2842.921 E(IMPR)=318.805 E(VDW )=700.847 E(ELEC)=-21306.880 | | E(HARM)=0.000 E(CDIH)=13.170 E(NCS )=0.000 E(NOE )=108.973 | | 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)=-7395.354 E(kin)=6102.619 temperature=350.809 | | Etotal =-13497.973 grad(E)=28.674 E(BOND)=2058.441 E(ANGL)=1654.530 | | E(DIHE)=2857.271 E(IMPR)=319.585 E(VDW )=748.125 E(ELEC)=-21248.466 | | E(HARM)=0.000 E(CDIH)=12.701 E(NCS )=0.000 E(NOE )=99.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.079 E(kin)=42.142 temperature=2.423 | | Etotal =46.229 grad(E)=0.316 E(BOND)=39.995 E(ANGL)=37.468 | | E(DIHE)=12.336 E(IMPR)=14.983 E(VDW )=32.777 E(ELEC)=40.803 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=5.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7160.368 E(kin)=6113.358 temperature=351.426 | | Etotal =-13273.726 grad(E)=28.918 E(BOND)=2081.465 E(ANGL)=1698.073 | | E(DIHE)=2877.639 E(IMPR)=326.416 E(VDW )=686.732 E(ELEC)=-21055.716 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=99.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.499 E(kin)=45.934 temperature=2.641 | | Etotal =193.414 grad(E)=0.334 E(BOND)=42.284 E(ANGL)=46.152 | | E(DIHE)=17.886 E(IMPR)=24.928 E(VDW )=66.439 E(ELEC)=177.946 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=9.675 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.04053 -0.00942 0.00436 ang. mom. [amu A/ps] : 111104.65321-319143.71918 -92419.00763 kin. ener. [Kcal/mol] : 0.61030 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7815.761 E(kin)=5645.205 temperature=324.514 | | Etotal =-13460.966 grad(E)=28.216 E(BOND)=2047.079 E(ANGL)=1686.596 | | E(DIHE)=2842.921 E(IMPR)=446.327 E(VDW )=700.847 E(ELEC)=-21306.880 | | E(HARM)=0.000 E(CDIH)=13.170 E(NCS )=0.000 E(NOE )=108.973 | | 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 715725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8253.645 E(kin)=5665.458 temperature=325.678 | | Etotal =-13919.103 grad(E)=27.822 E(BOND)=2032.881 E(ANGL)=1524.825 | | E(DIHE)=2869.062 E(IMPR)=323.143 E(VDW )=734.118 E(ELEC)=-21517.177 | | E(HARM)=0.000 E(CDIH)=10.729 E(NCS )=0.000 E(NOE )=103.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8087.052 E(kin)=5708.330 temperature=328.143 | | Etotal =-13795.382 grad(E)=27.975 E(BOND)=2001.661 E(ANGL)=1573.340 | | E(DIHE)=2861.364 E(IMPR)=327.080 E(VDW )=662.441 E(ELEC)=-21331.835 | | E(HARM)=0.000 E(CDIH)=11.540 E(NCS )=0.000 E(NOE )=99.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.447 E(kin)=49.681 temperature=2.856 | | Etotal =110.806 grad(E)=0.215 E(BOND)=37.068 E(ANGL)=37.753 | | E(DIHE)=9.842 E(IMPR)=34.402 E(VDW )=32.368 E(ELEC)=75.784 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8301.814 E(kin)=5635.650 temperature=323.965 | | Etotal =-13937.463 grad(E)=27.867 E(BOND)=2029.765 E(ANGL)=1544.956 | | E(DIHE)=2879.994 E(IMPR)=295.554 E(VDW )=864.850 E(ELEC)=-21657.396 | | E(HARM)=0.000 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=90.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8298.878 E(kin)=5658.758 temperature=325.293 | | Etotal =-13957.636 grad(E)=27.750 E(BOND)=1998.464 E(ANGL)=1556.954 | | E(DIHE)=2873.960 E(IMPR)=309.337 E(VDW )=853.519 E(ELEC)=-21662.396 | | E(HARM)=0.000 E(CDIH)=12.454 E(NCS )=0.000 E(NOE )=100.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.963 E(kin)=28.726 temperature=1.651 | | Etotal =28.958 grad(E)=0.169 E(BOND)=33.090 E(ANGL)=34.259 | | E(DIHE)=9.021 E(IMPR)=15.048 E(VDW )=49.585 E(ELEC)=72.225 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=8.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8192.965 E(kin)=5683.544 temperature=326.718 | | Etotal =-13876.509 grad(E)=27.863 E(BOND)=2000.063 E(ANGL)=1565.147 | | E(DIHE)=2867.662 E(IMPR)=318.209 E(VDW )=757.980 E(ELEC)=-21497.115 | | E(HARM)=0.000 E(CDIH)=11.997 E(NCS )=0.000 E(NOE )=99.549 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.022 E(kin)=47.550 temperature=2.733 | | Etotal =114.629 grad(E)=0.224 E(BOND)=35.171 E(ANGL)=36.968 | | E(DIHE)=11.348 E(IMPR)=27.994 E(VDW )=104.311 E(ELEC)=181.101 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=7.399 | | 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 717862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8404.524 E(kin)=5640.781 temperature=324.260 | | Etotal =-14045.305 grad(E)=27.852 E(BOND)=1960.661 E(ANGL)=1534.802 | | E(DIHE)=2856.798 E(IMPR)=292.243 E(VDW )=772.968 E(ELEC)=-21576.467 | | E(HARM)=0.000 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=105.446 | | 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)=-8322.816 E(kin)=5667.230 temperature=325.780 | | Etotal =-13990.047 grad(E)=27.697 E(BOND)=1992.900 E(ANGL)=1566.527 | | E(DIHE)=2874.391 E(IMPR)=286.689 E(VDW )=861.046 E(ELEC)=-21680.483 | | E(HARM)=0.000 E(CDIH)=10.490 E(NCS )=0.000 E(NOE )=98.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.857 E(kin)=30.113 temperature=1.731 | | Etotal =52.258 grad(E)=0.189 E(BOND)=40.005 E(ANGL)=40.485 | | E(DIHE)=10.431 E(IMPR)=6.648 E(VDW )=42.307 E(ELEC)=51.584 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=6.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8236.249 E(kin)=5678.106 temperature=326.405 | | Etotal =-13914.355 grad(E)=27.807 E(BOND)=1997.675 E(ANGL)=1565.607 | | E(DIHE)=2869.905 E(IMPR)=307.702 E(VDW )=792.335 E(ELEC)=-21558.238 | | E(HARM)=0.000 E(CDIH)=11.494 E(NCS )=0.000 E(NOE )=99.164 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.860 E(kin)=43.229 temperature=2.485 | | Etotal =111.959 grad(E)=0.227 E(BOND)=37.007 E(ANGL)=38.182 | | E(DIHE)=11.497 E(IMPR)=27.531 E(VDW )=101.050 E(ELEC)=173.850 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=7.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8473.094 E(kin)=5648.853 temperature=324.724 | | Etotal =-14121.947 grad(E)=27.081 E(BOND)=2005.675 E(ANGL)=1489.113 | | E(DIHE)=2863.728 E(IMPR)=297.013 E(VDW )=767.085 E(ELEC)=-21650.943 | | E(HARM)=0.000 E(CDIH)=16.238 E(NCS )=0.000 E(NOE )=90.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8406.233 E(kin)=5660.092 temperature=325.370 | | Etotal =-14066.325 grad(E)=27.539 E(BOND)=1977.142 E(ANGL)=1543.450 | | E(DIHE)=2867.967 E(IMPR)=310.001 E(VDW )=765.900 E(ELEC)=-21639.590 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=97.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.703 E(kin)=43.842 temperature=2.520 | | Etotal =59.066 grad(E)=0.338 E(BOND)=29.642 E(ANGL)=31.966 | | E(DIHE)=6.066 E(IMPR)=19.126 E(VDW )=19.755 E(ELEC)=54.162 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8278.745 E(kin)=5673.602 temperature=326.147 | | Etotal =-13952.347 grad(E)=27.740 E(BOND)=1992.542 E(ANGL)=1560.068 | | E(DIHE)=2869.420 E(IMPR)=308.277 E(VDW )=785.726 E(ELEC)=-21578.576 | | E(HARM)=0.000 E(CDIH)=11.346 E(NCS )=0.000 E(NOE )=98.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.095 E(kin)=44.079 temperature=2.534 | | Etotal =120.845 grad(E)=0.284 E(BOND)=36.412 E(ANGL)=37.959 | | E(DIHE)=10.443 E(IMPR)=25.708 E(VDW )=88.808 E(ELEC)=156.978 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=6.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.00606 -0.00698 -0.02277 ang. mom. [amu A/ps] : 49009.27695 285537.94004 -31632.09418 kin. ener. [Kcal/mol] : 0.21050 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8817.364 E(kin)=5181.352 temperature=297.850 | | Etotal =-13998.716 grad(E)=27.210 E(BOND)=1969.374 E(ANGL)=1532.719 | | E(DIHE)=2863.728 E(IMPR)=412.939 E(VDW )=767.085 E(ELEC)=-21650.943 | | E(HARM)=0.000 E(CDIH)=16.238 E(NCS )=0.000 E(NOE )=90.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9193.677 E(kin)=5286.084 temperature=303.870 | | Etotal =-14479.761 grad(E)=26.302 E(BOND)=1856.854 E(ANGL)=1472.479 | | E(DIHE)=2865.436 E(IMPR)=286.444 E(VDW )=749.796 E(ELEC)=-21810.642 | | E(HARM)=0.000 E(CDIH)=9.550 E(NCS )=0.000 E(NOE )=90.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9090.959 E(kin)=5266.720 temperature=302.757 | | Etotal =-14357.679 grad(E)=26.696 E(BOND)=1882.069 E(ANGL)=1482.013 | | E(DIHE)=2877.292 E(IMPR)=312.091 E(VDW )=761.847 E(ELEC)=-21782.406 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=98.179 | | 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)=128.053 E(kin)=58.843 temperature=3.383 | | Etotal =102.714 grad(E)=0.307 E(BOND)=33.971 E(ANGL)=26.472 | | E(DIHE)=10.476 E(IMPR)=21.826 E(VDW )=10.630 E(ELEC)=55.097 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=6.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9317.929 E(kin)=5221.067 temperature=300.133 | | Etotal =-14538.996 grad(E)=26.287 E(BOND)=1903.105 E(ANGL)=1433.960 | | E(DIHE)=2894.798 E(IMPR)=316.092 E(VDW )=832.248 E(ELEC)=-22025.188 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=97.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9284.366 E(kin)=5232.648 temperature=300.798 | | Etotal =-14517.014 grad(E)=26.446 E(BOND)=1859.556 E(ANGL)=1444.834 | | E(DIHE)=2886.680 E(IMPR)=291.408 E(VDW )=764.082 E(ELEC)=-21867.451 | | E(HARM)=0.000 E(CDIH)=9.208 E(NCS )=0.000 E(NOE )=94.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.672 E(kin)=31.145 temperature=1.790 | | Etotal =42.580 grad(E)=0.252 E(BOND)=26.125 E(ANGL)=23.693 | | E(DIHE)=13.341 E(IMPR)=14.639 E(VDW )=50.201 E(ELEC)=76.725 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=5.674 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9187.663 E(kin)=5249.684 temperature=301.778 | | Etotal =-14437.347 grad(E)=26.571 E(BOND)=1870.812 E(ANGL)=1463.424 | | E(DIHE)=2881.986 E(IMPR)=301.750 E(VDW )=762.964 E(ELEC)=-21824.928 | | E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=96.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.564 E(kin)=50.065 temperature=2.878 | | Etotal =111.931 grad(E)=0.308 E(BOND)=32.326 E(ANGL)=31.251 | | E(DIHE)=12.880 E(IMPR)=21.267 E(VDW )=36.302 E(ELEC)=79.179 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=6.442 | | 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 723703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9368.250 E(kin)=5250.388 temperature=301.818 | | Etotal =-14618.638 grad(E)=26.268 E(BOND)=1869.395 E(ANGL)=1422.317 | | E(DIHE)=2894.757 E(IMPR)=284.839 E(VDW )=825.789 E(ELEC)=-22025.866 | | E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=99.911 | | 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)=-9357.490 E(kin)=5226.161 temperature=300.425 | | Etotal =-14583.651 grad(E)=26.360 E(BOND)=1854.135 E(ANGL)=1415.761 | | E(DIHE)=2896.645 E(IMPR)=287.933 E(VDW )=871.896 E(ELEC)=-22020.293 | | E(HARM)=0.000 E(CDIH)=11.224 E(NCS )=0.000 E(NOE )=99.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.587 E(kin)=34.316 temperature=1.973 | | Etotal =37.261 grad(E)=0.194 E(BOND)=35.435 E(ANGL)=17.393 | | E(DIHE)=7.538 E(IMPR)=11.488 E(VDW )=15.084 E(ELEC)=32.027 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=10.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9244.272 E(kin)=5241.843 temperature=301.327 | | Etotal =-14486.115 grad(E)=26.500 E(BOND)=1865.253 E(ANGL)=1447.536 | | E(DIHE)=2886.872 E(IMPR)=297.144 E(VDW )=799.275 E(ELEC)=-21890.050 | | E(HARM)=0.000 E(CDIH)=10.555 E(NCS )=0.000 E(NOE )=97.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.282 E(kin)=46.760 temperature=2.688 | | Etotal =116.498 grad(E)=0.292 E(BOND)=34.307 E(ANGL)=35.451 | | E(DIHE)=13.315 E(IMPR)=19.696 E(VDW )=59.928 E(ELEC)=114.031 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=8.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9474.679 E(kin)=5173.604 temperature=297.404 | | Etotal =-14648.283 grad(E)=26.388 E(BOND)=1916.511 E(ANGL)=1482.814 | | E(DIHE)=2865.677 E(IMPR)=296.714 E(VDW )=836.051 E(ELEC)=-22156.723 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=98.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9430.286 E(kin)=5230.585 temperature=300.680 | | Etotal =-14660.871 grad(E)=26.282 E(BOND)=1849.118 E(ANGL)=1432.012 | | E(DIHE)=2882.073 E(IMPR)=288.316 E(VDW )=846.601 E(ELEC)=-22071.502 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=103.292 | | 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)=27.791 E(kin)=23.396 temperature=1.345 | | Etotal =32.019 grad(E)=0.116 E(BOND)=30.416 E(ANGL)=23.060 | | E(DIHE)=10.127 E(IMPR)=12.205 E(VDW )=30.558 E(ELEC)=68.974 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=6.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9290.775 E(kin)=5239.029 temperature=301.165 | | Etotal =-14529.804 grad(E)=26.446 E(BOND)=1861.220 E(ANGL)=1443.655 | | E(DIHE)=2885.673 E(IMPR)=294.937 E(VDW )=811.106 E(ELEC)=-21935.413 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=98.797 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.276 E(kin)=42.432 temperature=2.439 | | Etotal =127.127 grad(E)=0.276 E(BOND)=34.101 E(ANGL)=33.477 | | E(DIHE)=12.764 E(IMPR)=18.515 E(VDW )=57.852 E(ELEC)=130.825 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=8.085 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00907 0.00927 0.03720 ang. mom. [amu A/ps] : 37831.85119 -14037.32301 40778.67550 kin. ener. [Kcal/mol] : 0.54106 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9797.706 E(kin)=4739.847 temperature=272.470 | | Etotal =-14537.553 grad(E)=26.599 E(BOND)=1887.180 E(ANGL)=1529.723 | | E(DIHE)=2865.677 E(IMPR)=389.865 E(VDW )=836.051 E(ELEC)=-22156.723 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=98.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10365.102 E(kin)=4782.332 temperature=274.912 | | Etotal =-15147.434 grad(E)=25.730 E(BOND)=1833.182 E(ANGL)=1303.332 | | E(DIHE)=2875.985 E(IMPR)=261.588 E(VDW )=896.640 E(ELEC)=-22418.483 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=92.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10108.308 E(kin)=4854.154 temperature=279.041 | | Etotal =-14962.462 grad(E)=26.011 E(BOND)=1816.673 E(ANGL)=1359.528 | | E(DIHE)=2879.215 E(IMPR)=281.188 E(VDW )=918.965 E(ELEC)=-22328.800 | | E(HARM)=0.000 E(CDIH)=12.157 E(NCS )=0.000 E(NOE )=98.612 | | 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)=178.112 E(kin)=41.352 temperature=2.377 | | Etotal =166.315 grad(E)=0.282 E(BOND)=36.431 E(ANGL)=50.596 | | E(DIHE)=6.130 E(IMPR)=27.538 E(VDW )=32.753 E(ELEC)=100.244 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=4.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10492.684 E(kin)=4764.775 temperature=273.903 | | Etotal =-15257.459 grad(E)=25.504 E(BOND)=1801.321 E(ANGL)=1308.983 | | E(DIHE)=2881.546 E(IMPR)=262.477 E(VDW )=993.392 E(ELEC)=-22605.024 | | E(HARM)=0.000 E(CDIH)=10.790 E(NCS )=0.000 E(NOE )=89.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10418.763 E(kin)=4798.519 temperature=275.842 | | Etotal =-15217.282 grad(E)=25.578 E(BOND)=1783.858 E(ANGL)=1303.042 | | E(DIHE)=2875.730 E(IMPR)=267.611 E(VDW )=945.284 E(ELEC)=-22504.802 | | E(HARM)=0.000 E(CDIH)=11.166 E(NCS )=0.000 E(NOE )=100.829 | | 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)=55.225 E(kin)=35.742 temperature=2.055 | | Etotal =64.952 grad(E)=0.158 E(BOND)=36.742 E(ANGL)=22.395 | | E(DIHE)=5.542 E(IMPR)=17.496 E(VDW )=25.699 E(ELEC)=78.328 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=4.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10263.536 E(kin)=4826.336 temperature=277.442 | | Etotal =-15089.872 grad(E)=25.795 E(BOND)=1800.265 E(ANGL)=1331.285 | | E(DIHE)=2877.473 E(IMPR)=274.399 E(VDW )=932.125 E(ELEC)=-22416.801 | | E(HARM)=0.000 E(CDIH)=11.661 E(NCS )=0.000 E(NOE )=99.720 | | 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 100 steps ----------------------- | E(kin)+E(total)=203.672 E(kin)=47.619 temperature=2.737 | | Etotal =179.368 grad(E)=0.315 E(BOND)=40.097 E(ANGL)=48.253 | | E(DIHE)=6.097 E(IMPR)=24.048 E(VDW )=32.246 E(ELEC)=125.842 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=4.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10521.387 E(kin)=4809.762 temperature=276.489 | | Etotal =-15331.148 grad(E)=25.082 E(BOND)=1751.475 E(ANGL)=1308.796 | | E(DIHE)=2876.465 E(IMPR)=267.070 E(VDW )=1094.304 E(ELEC)=-22745.747 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=110.109 | | 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)=-10517.378 E(kin)=4788.080 temperature=275.242 | | Etotal =-15305.458 grad(E)=25.413 E(BOND)=1776.240 E(ANGL)=1308.789 | | E(DIHE)=2884.904 E(IMPR)=262.277 E(VDW )=1067.285 E(ELEC)=-22706.985 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=93.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.977 E(kin)=26.525 temperature=1.525 | | Etotal =27.684 grad(E)=0.176 E(BOND)=26.619 E(ANGL)=22.485 | | E(DIHE)=8.916 E(IMPR)=10.902 E(VDW )=49.687 E(ELEC)=62.769 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10348.150 E(kin)=4813.584 temperature=276.708 | | Etotal =-15161.734 grad(E)=25.668 E(BOND)=1792.257 E(ANGL)=1323.786 | | E(DIHE)=2879.950 E(IMPR)=270.359 E(VDW )=977.178 E(ELEC)=-22513.529 | | E(HARM)=0.000 E(CDIH)=10.688 E(NCS )=0.000 E(NOE )=97.577 | | 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 150 steps ----------------------- | E(kin)+E(total)=205.083 E(kin)=45.513 temperature=2.616 | | Etotal =178.976 grad(E)=0.330 E(BOND)=37.899 E(ANGL)=42.816 | | E(DIHE)=7.972 E(IMPR)=21.397 E(VDW )=74.671 E(ELEC)=174.881 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=6.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10580.531 E(kin)=4765.681 temperature=273.955 | | Etotal =-15346.213 grad(E)=25.322 E(BOND)=1777.664 E(ANGL)=1287.574 | | E(DIHE)=2882.897 E(IMPR)=261.867 E(VDW )=988.166 E(ELEC)=-22661.269 | | E(HARM)=0.000 E(CDIH)=14.750 E(NCS )=0.000 E(NOE )=102.138 | | 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)=-10546.896 E(kin)=4790.822 temperature=275.400 | | Etotal =-15337.718 grad(E)=25.388 E(BOND)=1778.686 E(ANGL)=1289.919 | | E(DIHE)=2880.872 E(IMPR)=266.746 E(VDW )=1026.052 E(ELEC)=-22689.437 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=99.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.081 E(kin)=28.799 temperature=1.655 | | Etotal =30.730 grad(E)=0.151 E(BOND)=29.782 E(ANGL)=19.080 | | E(DIHE)=11.225 E(IMPR)=12.964 E(VDW )=30.364 E(ELEC)=25.315 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=7.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10397.836 E(kin)=4807.894 temperature=276.381 | | Etotal =-15205.730 grad(E)=25.598 E(BOND)=1788.864 E(ANGL)=1315.319 | | E(DIHE)=2880.180 E(IMPR)=269.456 E(VDW )=989.397 E(ELEC)=-22557.506 | | E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=98.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.523 E(kin)=43.105 temperature=2.478 | | Etotal =173.399 grad(E)=0.319 E(BOND)=36.517 E(ANGL)=41.000 | | E(DIHE)=8.907 E(IMPR)=19.693 E(VDW )=69.715 E(ELEC)=169.999 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=6.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.00986 0.00278 -0.00386 ang. mom. [amu A/ps] : 26230.29139 170096.77533 84209.55649 kin. ener. [Kcal/mol] : 0.04180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10934.226 E(kin)=4319.593 temperature=248.311 | | Etotal =-15253.820 grad(E)=25.637 E(BOND)=1748.517 E(ANGL)=1326.044 | | E(DIHE)=2882.897 E(IMPR)=344.937 E(VDW )=988.166 E(ELEC)=-22661.269 | | E(HARM)=0.000 E(CDIH)=14.750 E(NCS )=0.000 E(NOE )=102.138 | | 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 736278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11427.512 E(kin)=4434.295 temperature=254.905 | | Etotal =-15861.807 grad(E)=24.468 E(BOND)=1647.941 E(ANGL)=1226.986 | | E(DIHE)=2876.488 E(IMPR)=258.228 E(VDW )=1141.828 E(ELEC)=-23132.388 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=110.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11212.776 E(kin)=4411.567 temperature=253.599 | | Etotal =-15624.343 grad(E)=24.853 E(BOND)=1695.389 E(ANGL)=1242.436 | | E(DIHE)=2880.394 E(IMPR)=267.146 E(VDW )=1068.569 E(ELEC)=-22885.526 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=97.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.163 E(kin)=29.490 temperature=1.695 | | Etotal =133.191 grad(E)=0.263 E(BOND)=31.314 E(ANGL)=28.839 | | E(DIHE)=6.920 E(IMPR)=18.697 E(VDW )=55.998 E(ELEC)=141.458 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=5.480 | | 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 737659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11568.970 E(kin)=4349.206 temperature=250.014 | | Etotal =-15918.176 grad(E)=24.609 E(BOND)=1694.111 E(ANGL)=1220.151 | | E(DIHE)=2869.932 E(IMPR)=250.025 E(VDW )=1052.192 E(ELEC)=-23105.903 | | E(HARM)=0.000 E(CDIH)=9.974 E(NCS )=0.000 E(NOE )=91.342 | | 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)=-11534.044 E(kin)=4364.847 temperature=250.913 | | Etotal =-15898.891 grad(E)=24.425 E(BOND)=1671.265 E(ANGL)=1225.641 | | E(DIHE)=2876.533 E(IMPR)=252.951 E(VDW )=1117.098 E(ELEC)=-23148.987 | | E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=96.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.480 E(kin)=32.835 temperature=1.888 | | Etotal =34.162 grad(E)=0.186 E(BOND)=31.463 E(ANGL)=18.118 | | E(DIHE)=3.345 E(IMPR)=12.988 E(VDW )=28.107 E(ELEC)=25.901 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=5.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11373.410 E(kin)=4388.207 temperature=252.256 | | Etotal =-15761.617 grad(E)=24.639 E(BOND)=1683.327 E(ANGL)=1234.038 | | E(DIHE)=2878.464 E(IMPR)=260.049 E(VDW )=1092.833 E(ELEC)=-23017.256 | | E(HARM)=0.000 E(CDIH)=9.796 E(NCS )=0.000 E(NOE )=97.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.093 E(kin)=38.982 temperature=2.241 | | Etotal =168.219 grad(E)=0.312 E(BOND)=33.626 E(ANGL)=25.505 | | E(DIHE)=5.768 E(IMPR)=17.593 E(VDW )=50.514 E(ELEC)=166.414 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.743 | | 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 739031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11636.944 E(kin)=4392.350 temperature=252.494 | | Etotal =-16029.293 grad(E)=24.297 E(BOND)=1662.738 E(ANGL)=1177.868 | | E(DIHE)=2854.756 E(IMPR)=279.852 E(VDW )=1046.926 E(ELEC)=-23165.357 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=108.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11608.172 E(kin)=4357.938 temperature=250.516 | | Etotal =-15966.110 grad(E)=24.328 E(BOND)=1655.449 E(ANGL)=1215.725 | | E(DIHE)=2868.996 E(IMPR)=260.891 E(VDW )=1073.039 E(ELEC)=-23150.914 | | E(HARM)=0.000 E(CDIH)=9.748 E(NCS )=0.000 E(NOE )=100.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.209 E(kin)=26.417 temperature=1.519 | | Etotal =31.239 grad(E)=0.180 E(BOND)=27.228 E(ANGL)=28.672 | | E(DIHE)=8.432 E(IMPR)=12.175 E(VDW )=25.813 E(ELEC)=27.836 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=5.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11451.664 E(kin)=4378.117 temperature=251.676 | | Etotal =-15829.781 grad(E)=24.535 E(BOND)=1674.035 E(ANGL)=1227.934 | | E(DIHE)=2875.308 E(IMPR)=260.329 E(VDW )=1086.235 E(ELEC)=-23061.809 | | E(HARM)=0.000 E(CDIH)=9.780 E(NCS )=0.000 E(NOE )=98.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.244 E(kin)=38.070 temperature=2.188 | | Etotal =168.770 grad(E)=0.312 E(BOND)=34.259 E(ANGL)=27.968 | | E(DIHE)=8.111 E(IMPR)=15.997 E(VDW )=44.836 E(ELEC)=150.633 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=5.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11658.647 E(kin)=4314.544 temperature=248.021 | | Etotal =-15973.191 grad(E)=24.528 E(BOND)=1693.669 E(ANGL)=1250.675 | | E(DIHE)=2863.822 E(IMPR)=272.393 E(VDW )=1102.776 E(ELEC)=-23269.205 | | E(HARM)=0.000 E(CDIH)=14.498 E(NCS )=0.000 E(NOE )=98.180 | | 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)=-11651.244 E(kin)=4350.330 temperature=250.078 | | Etotal =-16001.574 grad(E)=24.248 E(BOND)=1658.349 E(ANGL)=1216.474 | | E(DIHE)=2868.474 E(IMPR)=258.407 E(VDW )=1071.937 E(ELEC)=-23184.533 | | E(HARM)=0.000 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=99.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.952 E(kin)=30.566 temperature=1.757 | | Etotal =30.581 grad(E)=0.177 E(BOND)=34.385 E(ANGL)=20.207 | | E(DIHE)=8.387 E(IMPR)=11.674 E(VDW )=27.086 E(ELEC)=53.819 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=6.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11501.559 E(kin)=4371.171 temperature=251.276 | | Etotal =-15872.729 grad(E)=24.463 E(BOND)=1670.113 E(ANGL)=1225.069 | | E(DIHE)=2873.599 E(IMPR)=259.849 E(VDW )=1082.661 E(ELEC)=-23092.490 | | E(HARM)=0.000 E(CDIH)=9.867 E(NCS )=0.000 E(NOE )=98.603 | | 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 200 steps ----------------------- | E(kin)+E(total)=187.677 E(kin)=38.279 temperature=2.200 | | Etotal =164.711 grad(E)=0.310 E(BOND)=34.956 E(ANGL)=26.709 | | E(DIHE)=8.700 E(IMPR)=15.056 E(VDW )=41.587 E(ELEC)=143.408 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=6.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.04007 -0.00353 0.01590 ang. mom. [amu A/ps] : 81459.39784 33182.31979-116541.74669 kin. ener. [Kcal/mol] : 0.65241 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11877.542 E(kin)=3997.192 temperature=229.778 | | Etotal =-15874.734 grad(E)=25.145 E(BOND)=1666.317 E(ANGL)=1291.612 | | E(DIHE)=2863.822 E(IMPR)=357.264 E(VDW )=1102.776 E(ELEC)=-23269.205 | | E(HARM)=0.000 E(CDIH)=14.498 E(NCS )=0.000 E(NOE )=98.180 | | 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 743550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12482.968 E(kin)=3937.438 temperature=226.343 | | Etotal =-16420.406 grad(E)=23.775 E(BOND)=1595.216 E(ANGL)=1150.746 | | E(DIHE)=2877.124 E(IMPR)=264.584 E(VDW )=1076.245 E(ELEC)=-23498.656 | | E(HARM)=0.000 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=102.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12280.558 E(kin)=3986.622 temperature=229.171 | | Etotal =-16267.181 grad(E)=24.048 E(BOND)=1604.230 E(ANGL)=1160.164 | | E(DIHE)=2884.718 E(IMPR)=258.769 E(VDW )=1076.874 E(ELEC)=-23356.732 | | E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=94.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.218 E(kin)=48.555 temperature=2.791 | | Etotal =134.872 grad(E)=0.301 E(BOND)=36.618 E(ANGL)=29.523 | | E(DIHE)=7.771 E(IMPR)=19.921 E(VDW )=11.873 E(ELEC)=72.277 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=5.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12630.126 E(kin)=3899.534 temperature=224.164 | | Etotal =-16529.660 grad(E)=23.549 E(BOND)=1631.462 E(ANGL)=1138.595 | | E(DIHE)=2867.596 E(IMPR)=244.640 E(VDW )=1182.593 E(ELEC)=-23697.851 | | E(HARM)=0.000 E(CDIH)=11.135 E(NCS )=0.000 E(NOE )=92.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12561.078 E(kin)=3931.048 temperature=225.976 | | Etotal =-16492.126 grad(E)=23.598 E(BOND)=1577.592 E(ANGL)=1139.011 | | E(DIHE)=2870.555 E(IMPR)=247.476 E(VDW )=1129.237 E(ELEC)=-23562.294 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=95.846 | | 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)=33.676 E(kin)=28.032 temperature=1.611 | | Etotal =39.838 grad(E)=0.137 E(BOND)=29.859 E(ANGL)=21.782 | | E(DIHE)=4.622 E(IMPR)=8.598 E(VDW )=31.037 E(ELEC)=62.960 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=3.358 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12420.818 E(kin)=3958.835 temperature=227.573 | | Etotal =-16379.654 grad(E)=23.823 E(BOND)=1590.911 E(ANGL)=1149.588 | | E(DIHE)=2877.637 E(IMPR)=253.123 E(VDW )=1103.056 E(ELEC)=-23459.513 | | E(HARM)=0.000 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=95.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.655 E(kin)=48.413 temperature=2.783 | | Etotal =150.130 grad(E)=0.324 E(BOND)=35.967 E(ANGL)=28.016 | | E(DIHE)=9.540 E(IMPR)=16.348 E(VDW )=35.180 E(ELEC)=123.117 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=4.730 | | 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 743993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12658.487 E(kin)=3905.166 temperature=224.488 | | Etotal =-16563.653 grad(E)=23.521 E(BOND)=1573.185 E(ANGL)=1147.093 | | E(DIHE)=2872.425 E(IMPR)=234.842 E(VDW )=1150.133 E(ELEC)=-23656.901 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=107.352 | | 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)=-12646.666 E(kin)=3917.990 temperature=225.225 | | Etotal =-16564.656 grad(E)=23.412 E(BOND)=1570.509 E(ANGL)=1118.422 | | E(DIHE)=2870.779 E(IMPR)=242.345 E(VDW )=1154.138 E(ELEC)=-23631.697 | | E(HARM)=0.000 E(CDIH)=9.085 E(NCS )=0.000 E(NOE )=101.763 | | 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)=9.198 E(kin)=17.256 temperature=0.992 | | Etotal =17.645 grad(E)=0.118 E(BOND)=31.588 E(ANGL)=13.733 | | E(DIHE)=7.025 E(IMPR)=8.556 E(VDW )=22.743 E(ELEC)=33.283 | | E(HARM)=0.000 E(CDIH)=2.723 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)=-12496.101 E(kin)=3945.220 temperature=226.791 | | Etotal =-16441.321 grad(E)=23.686 E(BOND)=1584.110 E(ANGL)=1139.199 | | E(DIHE)=2875.351 E(IMPR)=249.530 E(VDW )=1120.083 E(ELEC)=-23516.907 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=97.349 | | 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 150 steps ----------------------- | E(kin)+E(total)=187.324 E(kin)=45.084 temperature=2.592 | | Etotal =150.783 grad(E)=0.335 E(BOND)=35.882 E(ANGL)=28.319 | | E(DIHE)=9.358 E(IMPR)=15.113 E(VDW )=39.716 E(ELEC)=130.625 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=5.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12640.523 E(kin)=3905.773 temperature=224.523 | | Etotal =-16546.296 grad(E)=23.527 E(BOND)=1576.696 E(ANGL)=1174.381 | | E(DIHE)=2878.032 E(IMPR)=231.214 E(VDW )=1176.647 E(ELEC)=-23674.848 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=83.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12659.391 E(kin)=3911.850 temperature=224.872 | | Etotal =-16571.241 grad(E)=23.380 E(BOND)=1568.899 E(ANGL)=1134.519 | | E(DIHE)=2877.074 E(IMPR)=232.315 E(VDW )=1158.262 E(ELEC)=-23644.469 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=93.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.269 E(kin)=15.299 temperature=0.879 | | Etotal =17.083 grad(E)=0.126 E(BOND)=21.671 E(ANGL)=14.266 | | E(DIHE)=5.407 E(IMPR)=8.623 E(VDW )=15.951 E(ELEC)=25.135 | | E(HARM)=0.000 E(CDIH)=1.331 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12536.923 E(kin)=3936.878 temperature=226.311 | | Etotal =-16473.801 grad(E)=23.610 E(BOND)=1580.308 E(ANGL)=1138.029 | | E(DIHE)=2875.782 E(IMPR)=245.226 E(VDW )=1129.628 E(ELEC)=-23548.798 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=96.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.004 E(kin)=42.329 temperature=2.433 | | Etotal =142.441 grad(E)=0.325 E(BOND)=33.562 E(ANGL)=25.622 | | E(DIHE)=8.576 E(IMPR)=15.667 E(VDW )=38.986 E(ELEC)=126.515 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=6.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.00609 -0.01522 0.00061 ang. mom. [amu A/ps] : 1543.51242 37835.25709 -36355.53037 kin. ener. [Kcal/mol] : 0.09389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13021.075 E(kin)=3489.617 temperature=200.600 | | Etotal =-16510.693 grad(E)=23.682 E(BOND)=1555.106 E(ANGL)=1214.369 | | E(DIHE)=2878.032 E(IMPR)=248.419 E(VDW )=1176.647 E(ELEC)=-23674.848 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=83.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13543.517 E(kin)=3510.702 temperature=201.812 | | Etotal =-17054.219 grad(E)=22.140 E(BOND)=1513.116 E(ANGL)=1040.965 | | E(DIHE)=2888.644 E(IMPR)=209.971 E(VDW )=1170.614 E(ELEC)=-23981.618 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=99.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13326.465 E(kin)=3542.492 temperature=203.640 | | Etotal =-16868.957 grad(E)=22.770 E(BOND)=1507.886 E(ANGL)=1064.022 | | E(DIHE)=2875.396 E(IMPR)=228.756 E(VDW )=1147.159 E(ELEC)=-23797.115 | | E(HARM)=0.000 E(CDIH)=8.010 E(NCS )=0.000 E(NOE )=96.929 | | 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)=159.860 E(kin)=29.587 temperature=1.701 | | Etotal =141.348 grad(E)=0.300 E(BOND)=38.401 E(ANGL)=31.558 | | E(DIHE)=6.442 E(IMPR)=8.874 E(VDW )=14.538 E(ELEC)=88.955 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=6.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13635.233 E(kin)=3521.106 temperature=202.410 | | Etotal =-17156.339 grad(E)=22.319 E(BOND)=1535.255 E(ANGL)=996.781 | | E(DIHE)=2857.356 E(IMPR)=216.311 E(VDW )=1245.469 E(ELEC)=-24117.786 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=102.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13575.477 E(kin)=3491.339 temperature=200.699 | | Etotal =-17066.816 grad(E)=22.408 E(BOND)=1489.127 E(ANGL)=1024.624 | | E(DIHE)=2867.263 E(IMPR)=212.231 E(VDW )=1210.208 E(ELEC)=-23978.355 | | E(HARM)=0.000 E(CDIH)=8.125 E(NCS )=0.000 E(NOE )=99.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.628 E(kin)=20.810 temperature=1.196 | | Etotal =43.842 grad(E)=0.123 E(BOND)=30.397 E(ANGL)=14.069 | | E(DIHE)=9.471 E(IMPR)=7.010 E(VDW )=15.561 E(ELEC)=39.355 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=4.364 | | 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)=-13450.971 E(kin)=3516.916 temperature=202.170 | | Etotal =-16967.887 grad(E)=22.589 E(BOND)=1498.507 E(ANGL)=1044.323 | | E(DIHE)=2871.329 E(IMPR)=220.494 E(VDW )=1178.684 E(ELEC)=-23887.735 | | E(HARM)=0.000 E(CDIH)=8.068 E(NCS )=0.000 E(NOE )=98.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.838 E(kin)=36.172 temperature=2.079 | | Etotal =144.006 grad(E)=0.292 E(BOND)=35.879 E(ANGL)=31.384 | | E(DIHE)=9.063 E(IMPR)=11.498 E(VDW )=34.936 E(ELEC)=113.767 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=5.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13689.910 E(kin)=3492.941 temperature=200.791 | | Etotal =-17182.850 grad(E)=22.078 E(BOND)=1513.484 E(ANGL)=992.606 | | E(DIHE)=2874.357 E(IMPR)=232.102 E(VDW )=1314.329 E(ELEC)=-24207.471 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=91.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13673.667 E(kin)=3484.428 temperature=200.302 | | Etotal =-17158.096 grad(E)=22.287 E(BOND)=1481.122 E(ANGL)=1018.024 | | E(DIHE)=2865.919 E(IMPR)=215.226 E(VDW )=1281.952 E(ELEC)=-24122.572 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=93.442 | | 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)=23.027 E(kin)=20.186 temperature=1.160 | | Etotal =27.985 grad(E)=0.152 E(BOND)=30.817 E(ANGL)=18.929 | | E(DIHE)=6.450 E(IMPR)=6.095 E(VDW )=24.897 E(ELEC)=39.763 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=5.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13525.203 E(kin)=3506.087 temperature=201.547 | | Etotal =-17031.290 grad(E)=22.488 E(BOND)=1492.712 E(ANGL)=1035.556 | | E(DIHE)=2869.526 E(IMPR)=218.738 E(VDW )=1213.106 E(ELEC)=-23966.014 | | E(HARM)=0.000 E(CDIH)=8.309 E(NCS )=0.000 E(NOE )=96.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.435 E(kin)=35.251 temperature=2.026 | | Etotal =148.748 grad(E)=0.291 E(BOND)=35.241 E(ANGL)=30.492 | | E(DIHE)=8.668 E(IMPR)=10.329 E(VDW )=58.225 E(ELEC)=146.324 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=6.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13742.273 E(kin)=3477.343 temperature=199.895 | | Etotal =-17219.616 grad(E)=22.326 E(BOND)=1512.883 E(ANGL)=1010.860 | | E(DIHE)=2869.868 E(IMPR)=215.368 E(VDW )=1250.781 E(ELEC)=-24182.080 | | E(HARM)=0.000 E(CDIH)=9.295 E(NCS )=0.000 E(NOE )=93.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13724.475 E(kin)=3485.993 temperature=200.392 | | Etotal =-17210.468 grad(E)=22.192 E(BOND)=1473.570 E(ANGL)=1004.076 | | E(DIHE)=2873.227 E(IMPR)=219.883 E(VDW )=1281.105 E(ELEC)=-24168.099 | | E(HARM)=0.000 E(CDIH)=9.554 E(NCS )=0.000 E(NOE )=96.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.289 E(kin)=11.641 temperature=0.669 | | Etotal =15.140 grad(E)=0.134 E(BOND)=28.267 E(ANGL)=14.313 | | E(DIHE)=7.708 E(IMPR)=8.168 E(VDW )=26.776 E(ELEC)=34.526 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=4.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13575.021 E(kin)=3501.063 temperature=201.258 | | Etotal =-17076.084 grad(E)=22.414 E(BOND)=1487.926 E(ANGL)=1027.686 | | E(DIHE)=2870.451 E(IMPR)=219.024 E(VDW )=1230.106 E(ELEC)=-24016.535 | | E(HARM)=0.000 E(CDIH)=8.620 E(NCS )=0.000 E(NOE )=96.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.139 E(kin)=32.273 temperature=1.855 | | Etotal =150.571 grad(E)=0.291 E(BOND)=34.640 E(ANGL)=30.567 | | E(DIHE)=8.589 E(IMPR)=9.846 E(VDW )=59.907 E(ELEC)=154.962 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=5.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.02094 -0.01087 0.00156 ang. mom. [amu A/ps] : 9398.98396-257800.67698-222837.93856 kin. ener. [Kcal/mol] : 0.19490 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14189.621 E(kin)=3009.328 temperature=172.991 | | Etotal =-17198.949 grad(E)=22.388 E(BOND)=1491.939 E(ANGL)=1044.467 | | E(DIHE)=2869.868 E(IMPR)=223.372 E(VDW )=1250.781 E(ELEC)=-24182.080 | | E(HARM)=0.000 E(CDIH)=9.295 E(NCS )=0.000 E(NOE )=93.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14653.941 E(kin)=3058.439 temperature=175.814 | | Etotal =-17712.380 grad(E)=20.951 E(BOND)=1414.491 E(ANGL)=918.688 | | E(DIHE)=2870.837 E(IMPR)=193.883 E(VDW )=1344.598 E(ELEC)=-24551.579 | | E(HARM)=0.000 E(CDIH)=6.779 E(NCS )=0.000 E(NOE )=89.923 | | 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)=-14461.938 E(kin)=3101.396 temperature=178.283 | | Etotal =-17563.333 grad(E)=21.371 E(BOND)=1403.793 E(ANGL)=945.454 | | E(DIHE)=2872.226 E(IMPR)=207.804 E(VDW )=1249.180 E(ELEC)=-24346.723 | | E(HARM)=0.000 E(CDIH)=8.344 E(NCS )=0.000 E(NOE )=96.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.519 E(kin)=29.351 temperature=1.687 | | Etotal =123.769 grad(E)=0.288 E(BOND)=35.714 E(ANGL)=26.403 | | E(DIHE)=5.362 E(IMPR)=10.029 E(VDW )=49.559 E(ELEC)=136.103 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14677.346 E(kin)=3064.220 temperature=176.146 | | Etotal =-17741.565 grad(E)=21.196 E(BOND)=1427.479 E(ANGL)=910.000 | | E(DIHE)=2854.938 E(IMPR)=202.974 E(VDW )=1369.404 E(ELEC)=-24603.616 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=89.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14659.520 E(kin)=3047.640 temperature=175.193 | | Etotal =-17707.160 grad(E)=21.056 E(BOND)=1390.494 E(ANGL)=920.095 | | E(DIHE)=2857.097 E(IMPR)=195.700 E(VDW )=1400.697 E(ELEC)=-24577.805 | | E(HARM)=0.000 E(CDIH)=7.897 E(NCS )=0.000 E(NOE )=98.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.298 E(kin)=19.598 temperature=1.127 | | Etotal =21.725 grad(E)=0.186 E(BOND)=34.580 E(ANGL)=15.810 | | E(DIHE)=5.358 E(IMPR)=9.287 E(VDW )=24.514 E(ELEC)=37.075 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=5.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14560.729 E(kin)=3074.518 temperature=176.738 | | Etotal =-17635.247 grad(E)=21.213 E(BOND)=1397.143 E(ANGL)=932.774 | | E(DIHE)=2864.662 E(IMPR)=201.752 E(VDW )=1324.939 E(ELEC)=-24462.264 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=97.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.741 E(kin)=36.677 temperature=2.108 | | Etotal =114.311 grad(E)=0.290 E(BOND)=35.775 E(ANGL)=25.185 | | E(DIHE)=9.271 E(IMPR)=11.404 E(VDW )=85.251 E(ELEC)=152.640 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=5.229 | | 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 756523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14670.632 E(kin)=3058.201 temperature=175.800 | | Etotal =-17728.834 grad(E)=20.896 E(BOND)=1424.571 E(ANGL)=901.947 | | E(DIHE)=2894.095 E(IMPR)=191.168 E(VDW )=1382.894 E(ELEC)=-24616.592 | | E(HARM)=0.000 E(CDIH)=9.056 E(NCS )=0.000 E(NOE )=84.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14695.581 E(kin)=3042.717 temperature=174.910 | | Etotal =-17738.298 grad(E)=20.994 E(BOND)=1384.245 E(ANGL)=909.996 | | E(DIHE)=2868.654 E(IMPR)=196.678 E(VDW )=1384.230 E(ELEC)=-24584.751 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=93.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.247 E(kin)=18.715 temperature=1.076 | | Etotal =27.882 grad(E)=0.145 E(BOND)=37.451 E(ANGL)=17.199 | | E(DIHE)=9.208 E(IMPR)=8.069 E(VDW )=16.788 E(ELEC)=36.259 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=4.460 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14605.680 E(kin)=3063.918 temperature=176.129 | | Etotal =-17669.597 grad(E)=21.140 E(BOND)=1392.844 E(ANGL)=925.181 | | E(DIHE)=2865.992 E(IMPR)=200.061 E(VDW )=1344.702 E(ELEC)=-24503.093 | | E(HARM)=0.000 E(CDIH)=8.388 E(NCS )=0.000 E(NOE )=96.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.897 E(kin)=35.189 temperature=2.023 | | Etotal =106.444 grad(E)=0.271 E(BOND)=36.847 E(ANGL)=25.234 | | E(DIHE)=9.439 E(IMPR)=10.683 E(VDW )=75.633 E(ELEC)=138.942 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14760.869 E(kin)=3048.379 temperature=175.236 | | Etotal =-17809.248 grad(E)=20.952 E(BOND)=1390.056 E(ANGL)=932.634 | | E(DIHE)=2877.471 E(IMPR)=206.953 E(VDW )=1371.719 E(ELEC)=-24678.520 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=84.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14737.591 E(kin)=3055.305 temperature=175.634 | | Etotal =-17792.896 grad(E)=20.953 E(BOND)=1378.680 E(ANGL)=907.186 | | E(DIHE)=2880.373 E(IMPR)=201.365 E(VDW )=1357.066 E(ELEC)=-24615.434 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=89.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.671 E(kin)=20.042 temperature=1.152 | | Etotal =38.358 grad(E)=0.183 E(BOND)=35.183 E(ANGL)=17.146 | | E(DIHE)=3.475 E(IMPR)=6.596 E(VDW )=16.635 E(ELEC)=41.574 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=4.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14638.657 E(kin)=3061.765 temperature=176.005 | | Etotal =-17700.422 grad(E)=21.094 E(BOND)=1389.303 E(ANGL)=920.683 | | E(DIHE)=2869.588 E(IMPR)=200.387 E(VDW )=1347.793 E(ELEC)=-24531.178 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=94.649 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.321 E(kin)=32.296 temperature=1.857 | | Etotal =108.241 grad(E)=0.265 E(BOND)=36.951 E(ANGL)=24.735 | | E(DIHE)=10.422 E(IMPR)=9.838 E(VDW )=66.243 E(ELEC)=131.443 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=5.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.00071 0.00233 -0.00115 ang. mom. [amu A/ps] : -76452.23398 133623.77944 77259.64299 kin. ener. [Kcal/mol] : 0.00253 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15150.566 E(kin)=2625.663 temperature=150.936 | | Etotal =-17776.229 grad(E)=21.106 E(BOND)=1379.088 E(ANGL)=966.300 | | E(DIHE)=2877.471 E(IMPR)=217.274 E(VDW )=1371.719 E(ELEC)=-24678.520 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=84.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15618.751 E(kin)=2629.668 temperature=151.166 | | Etotal =-18248.420 grad(E)=19.840 E(BOND)=1311.526 E(ANGL)=830.171 | | E(DIHE)=2864.263 E(IMPR)=181.462 E(VDW )=1374.571 E(ELEC)=-24908.946 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=91.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15433.960 E(kin)=2666.793 temperature=153.300 | | Etotal =-18100.753 grad(E)=20.009 E(BOND)=1309.854 E(ANGL)=847.079 | | E(DIHE)=2871.919 E(IMPR)=187.538 E(VDW )=1319.859 E(ELEC)=-24736.839 | | E(HARM)=0.000 E(CDIH)=8.005 E(NCS )=0.000 E(NOE )=91.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.779 E(kin)=30.718 temperature=1.766 | | Etotal =124.644 grad(E)=0.348 E(BOND)=25.146 E(ANGL)=28.887 | | E(DIHE)=5.209 E(IMPR)=7.646 E(VDW )=29.818 E(ELEC)=88.374 | | E(HARM)=0.000 E(CDIH)=1.810 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 | ------------------------------------------------------------------------------- NBONDS: found 759859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15726.005 E(kin)=2613.348 temperature=150.228 | | Etotal =-18339.353 grad(E)=19.465 E(BOND)=1312.404 E(ANGL)=796.677 | | E(DIHE)=2859.662 E(IMPR)=178.073 E(VDW )=1416.374 E(ELEC)=-25005.383 | | E(HARM)=0.000 E(CDIH)=8.750 E(NCS )=0.000 E(NOE )=94.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15680.657 E(kin)=2621.338 temperature=150.687 | | Etotal =-18301.995 grad(E)=19.562 E(BOND)=1292.036 E(ANGL)=815.440 | | E(DIHE)=2866.066 E(IMPR)=178.300 E(VDW )=1368.014 E(ELEC)=-24924.964 | | E(HARM)=0.000 E(CDIH)=9.313 E(NCS )=0.000 E(NOE )=93.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.197 E(kin)=17.791 temperature=1.023 | | Etotal =33.584 grad(E)=0.187 E(BOND)=29.524 E(ANGL)=11.077 | | E(DIHE)=3.974 E(IMPR)=6.867 E(VDW )=26.662 E(ELEC)=52.645 | | E(HARM)=0.000 E(CDIH)=2.074 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 100 steps ----------------------------- | E(kin)+E(total)=-15557.308 E(kin)=2644.065 temperature=151.994 | | Etotal =-18201.374 grad(E)=19.785 E(BOND)=1300.945 E(ANGL)=831.259 | | E(DIHE)=2868.993 E(IMPR)=182.919 E(VDW )=1343.936 E(ELEC)=-24830.902 | | E(HARM)=0.000 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=92.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.917 E(kin)=33.862 temperature=1.947 | | Etotal =135.855 grad(E)=0.357 E(BOND)=28.834 E(ANGL)=26.997 | | E(DIHE)=5.480 E(IMPR)=8.611 E(VDW )=37.145 E(ELEC)=118.905 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=4.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15714.857 E(kin)=2606.547 temperature=149.837 | | Etotal =-18321.404 grad(E)=19.445 E(BOND)=1281.208 E(ANGL)=782.900 | | E(DIHE)=2864.222 E(IMPR)=182.951 E(VDW )=1438.055 E(ELEC)=-24979.755 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=101.008 | | 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)=-15711.000 E(kin)=2607.986 temperature=149.920 | | Etotal =-18318.986 grad(E)=19.505 E(BOND)=1289.087 E(ANGL)=807.935 | | E(DIHE)=2862.753 E(IMPR)=177.937 E(VDW )=1435.017 E(ELEC)=-24995.753 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=96.451 | | 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)=15.230 E(kin)=18.183 temperature=1.045 | | Etotal =21.343 grad(E)=0.111 E(BOND)=26.779 E(ANGL)=12.548 | | E(DIHE)=2.960 E(IMPR)=6.892 E(VDW )=15.869 E(ELEC)=26.043 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=5.267 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15608.539 E(kin)=2632.039 temperature=151.303 | | Etotal =-18240.578 grad(E)=19.692 E(BOND)=1296.992 E(ANGL)=823.485 | | E(DIHE)=2866.913 E(IMPR)=181.258 E(VDW )=1374.297 E(ELEC)=-24885.852 | | E(HARM)=0.000 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=94.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.297 E(kin)=34.116 temperature=1.961 | | Etotal =124.620 grad(E)=0.327 E(BOND)=28.715 E(ANGL)=25.676 | | E(DIHE)=5.620 E(IMPR)=8.413 E(VDW )=53.359 E(ELEC)=125.263 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15780.151 E(kin)=2623.079 temperature=150.787 | | Etotal =-18403.230 grad(E)=19.411 E(BOND)=1303.559 E(ANGL)=806.913 | | E(DIHE)=2863.161 E(IMPR)=176.894 E(VDW )=1404.780 E(ELEC)=-25054.360 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=87.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15737.228 E(kin)=2617.886 temperature=150.489 | | Etotal =-18355.114 grad(E)=19.454 E(BOND)=1292.056 E(ANGL)=811.612 | | E(DIHE)=2859.961 E(IMPR)=180.194 E(VDW )=1405.366 E(ELEC)=-25006.551 | | E(HARM)=0.000 E(CDIH)=8.016 E(NCS )=0.000 E(NOE )=94.231 | | 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)=25.178 E(kin)=12.454 temperature=0.716 | | Etotal =30.383 grad(E)=0.116 E(BOND)=25.372 E(ANGL)=11.266 | | E(DIHE)=4.610 E(IMPR)=5.040 E(VDW )=19.454 E(ELEC)=29.160 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=4.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15640.711 E(kin)=2628.501 temperature=151.099 | | Etotal =-18269.212 grad(E)=19.632 E(BOND)=1295.758 E(ANGL)=820.516 | | E(DIHE)=2865.175 E(IMPR)=180.992 E(VDW )=1382.064 E(ELEC)=-24916.027 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=94.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.147 E(kin)=30.810 temperature=1.771 | | Etotal =119.742 grad(E)=0.307 E(BOND)=27.998 E(ANGL)=23.508 | | E(DIHE)=6.170 E(IMPR)=7.723 E(VDW )=49.102 E(ELEC)=121.294 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=4.856 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.02582 0.00461 -0.01587 ang. mom. [amu A/ps] : -7902.62663 202581.53797 87029.22250 kin. ener. [Kcal/mol] : 0.32768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16210.850 E(kin)=2156.792 temperature=123.983 | | Etotal =-18367.643 grad(E)=19.612 E(BOND)=1303.559 E(ANGL)=836.546 | | E(DIHE)=2863.161 E(IMPR)=182.847 E(VDW )=1404.780 E(ELEC)=-25054.360 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=87.810 | | 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 763950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16636.775 E(kin)=2211.441 temperature=127.124 | | Etotal =-18848.216 grad(E)=18.002 E(BOND)=1225.567 E(ANGL)=689.254 | | E(DIHE)=2863.763 E(IMPR)=166.219 E(VDW )=1470.273 E(ELEC)=-25368.564 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=97.694 | | 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)=-16462.819 E(kin)=2227.086 temperature=128.024 | | Etotal =-18689.905 grad(E)=18.426 E(BOND)=1219.127 E(ANGL)=737.243 | | E(DIHE)=2860.311 E(IMPR)=174.880 E(VDW )=1417.752 E(ELEC)=-25202.050 | | E(HARM)=0.000 E(CDIH)=9.400 E(NCS )=0.000 E(NOE )=93.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.876 E(kin)=23.551 temperature=1.354 | | Etotal =115.223 grad(E)=0.319 E(BOND)=27.208 E(ANGL)=29.656 | | E(DIHE)=2.479 E(IMPR)=7.556 E(VDW )=35.799 E(ELEC)=102.165 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=4.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16699.740 E(kin)=2197.512 temperature=126.324 | | Etotal =-18897.252 grad(E)=17.988 E(BOND)=1223.470 E(ANGL)=698.652 | | E(DIHE)=2872.137 E(IMPR)=164.593 E(VDW )=1463.935 E(ELEC)=-25417.379 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=89.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16676.687 E(kin)=2181.756 temperature=125.418 | | Etotal =-18858.444 grad(E)=18.010 E(BOND)=1200.877 E(ANGL)=707.103 | | E(DIHE)=2869.895 E(IMPR)=164.823 E(VDW )=1504.998 E(ELEC)=-25408.195 | | E(HARM)=0.000 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=93.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.342 E(kin)=12.789 temperature=0.735 | | Etotal =18.969 grad(E)=0.123 E(BOND)=24.470 E(ANGL)=14.539 | | E(DIHE)=4.676 E(IMPR)=5.739 E(VDW )=19.541 E(ELEC)=40.867 | | E(HARM)=0.000 E(CDIH)=0.964 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)=-16569.753 E(kin)=2204.421 temperature=126.721 | | Etotal =-18774.174 grad(E)=18.218 E(BOND)=1210.002 E(ANGL)=722.173 | | E(DIHE)=2865.103 E(IMPR)=169.851 E(VDW )=1461.375 E(ELEC)=-25305.122 | | E(HARM)=0.000 E(CDIH)=8.876 E(NCS )=0.000 E(NOE )=93.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.890 E(kin)=29.543 temperature=1.698 | | Etotal =117.980 grad(E)=0.319 E(BOND)=27.437 E(ANGL)=27.795 | | E(DIHE)=6.080 E(IMPR)=8.385 E(VDW )=52.294 E(ELEC)=129.143 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=4.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16702.325 E(kin)=2188.618 temperature=125.812 | | Etotal =-18890.943 grad(E)=18.069 E(BOND)=1185.517 E(ANGL)=732.581 | | E(DIHE)=2854.493 E(IMPR)=167.400 E(VDW )=1530.081 E(ELEC)=-25452.407 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=83.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16709.141 E(kin)=2174.941 temperature=125.026 | | Etotal =-18884.082 grad(E)=17.911 E(BOND)=1191.579 E(ANGL)=716.575 | | E(DIHE)=2866.281 E(IMPR)=164.923 E(VDW )=1497.216 E(ELEC)=-25416.676 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=88.516 | | 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)=8.019 E(kin)=16.438 temperature=0.945 | | Etotal =16.851 grad(E)=0.133 E(BOND)=28.015 E(ANGL)=9.262 | | E(DIHE)=6.007 E(IMPR)=5.598 E(VDW )=24.054 E(ELEC)=28.912 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=2.978 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16616.216 E(kin)=2194.594 temperature=126.156 | | Etotal =-18810.810 grad(E)=18.116 E(BOND)=1203.861 E(ANGL)=720.307 | | E(DIHE)=2865.496 E(IMPR)=168.209 E(VDW )=1473.322 E(ELEC)=-25342.307 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=91.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.270 E(kin)=29.412 temperature=1.691 | | Etotal =109.812 grad(E)=0.308 E(BOND)=28.964 E(ANGL)=23.465 | | E(DIHE)=6.081 E(IMPR)=7.919 E(VDW )=47.973 E(ELEC)=119.007 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=4.876 | | 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 767018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16722.618 E(kin)=2168.388 temperature=124.650 | | Etotal =-18891.006 grad(E)=17.876 E(BOND)=1197.001 E(ANGL)=724.717 | | E(DIHE)=2852.164 E(IMPR)=168.236 E(VDW )=1562.286 E(ELEC)=-25493.242 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=93.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16719.870 E(kin)=2176.155 temperature=125.096 | | Etotal =-18896.026 grad(E)=17.888 E(BOND)=1189.417 E(ANGL)=717.973 | | E(DIHE)=2856.955 E(IMPR)=164.367 E(VDW )=1523.561 E(ELEC)=-25449.765 | | E(HARM)=0.000 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=94.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.282 E(kin)=14.614 temperature=0.840 | | Etotal =14.721 grad(E)=0.135 E(BOND)=26.528 E(ANGL)=11.233 | | E(DIHE)=4.029 E(IMPR)=5.182 E(VDW )=19.313 E(ELEC)=34.740 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=3.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16642.130 E(kin)=2189.985 temperature=125.891 | | Etotal =-18832.114 grad(E)=18.059 E(BOND)=1200.250 E(ANGL)=719.724 | | E(DIHE)=2863.361 E(IMPR)=167.248 E(VDW )=1485.882 E(ELEC)=-25369.172 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=92.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.889 E(kin)=27.676 temperature=1.591 | | Etotal =102.273 grad(E)=0.292 E(BOND)=29.055 E(ANGL)=21.107 | | E(DIHE)=6.743 E(IMPR)=7.518 E(VDW )=47.881 E(ELEC)=114.406 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=4.782 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.01558 0.00717 0.01520 ang. mom. [amu A/ps] : -56589.77969 44642.92799 -54963.87193 kin. ener. [Kcal/mol] : 0.18318 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17137.757 E(kin)=1729.821 temperature=99.439 | | Etotal =-18867.577 grad(E)=17.994 E(BOND)=1197.001 E(ANGL)=748.145 | | E(DIHE)=2852.164 E(IMPR)=168.236 E(VDW )=1562.286 E(ELEC)=-25493.242 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=93.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17621.396 E(kin)=1759.404 temperature=101.139 | | Etotal =-19380.801 grad(E)=16.092 E(BOND)=1089.069 E(ANGL)=624.032 | | E(DIHE)=2847.344 E(IMPR)=133.423 E(VDW )=1520.411 E(ELEC)=-25688.426 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=85.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17428.377 E(kin)=1798.566 temperature=103.390 | | Etotal =-19226.943 grad(E)=16.539 E(BOND)=1111.295 E(ANGL)=643.455 | | E(DIHE)=2853.739 E(IMPR)=145.807 E(VDW )=1501.912 E(ELEC)=-25583.118 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=92.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.632 E(kin)=28.305 temperature=1.627 | | Etotal =125.128 grad(E)=0.354 E(BOND)=22.072 E(ANGL)=30.662 | | E(DIHE)=3.233 E(IMPR)=6.685 E(VDW )=23.754 E(ELEC)=57.657 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=3.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17681.970 E(kin)=1740.051 temperature=100.027 | | Etotal =-19422.021 grad(E)=16.103 E(BOND)=1104.885 E(ANGL)=606.439 | | E(DIHE)=2860.204 E(IMPR)=141.718 E(VDW )=1543.551 E(ELEC)=-25777.732 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=89.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17653.372 E(kin)=1746.587 temperature=100.402 | | Etotal =-19399.958 grad(E)=16.051 E(BOND)=1091.520 E(ANGL)=613.068 | | E(DIHE)=2855.816 E(IMPR)=136.919 E(VDW )=1547.815 E(ELEC)=-25743.812 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=90.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.048 E(kin)=11.297 temperature=0.649 | | Etotal =19.215 grad(E)=0.104 E(BOND)=12.688 E(ANGL)=7.878 | | E(DIHE)=4.615 E(IMPR)=5.436 E(VDW )=10.384 E(ELEC)=28.726 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=4.351 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17540.875 E(kin)=1772.576 temperature=101.896 | | Etotal =-19313.451 grad(E)=16.295 E(BOND)=1101.407 E(ANGL)=628.262 | | E(DIHE)=2854.778 E(IMPR)=141.363 E(VDW )=1524.863 E(ELEC)=-25663.465 | | E(HARM)=0.000 E(CDIH)=8.126 E(NCS )=0.000 E(NOE )=91.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.934 E(kin)=33.762 temperature=1.941 | | Etotal =124.486 grad(E)=0.358 E(BOND)=20.539 E(ANGL)=27.055 | | E(DIHE)=4.117 E(IMPR)=7.541 E(VDW )=29.373 E(ELEC)=92.361 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17702.263 E(kin)=1751.325 temperature=100.675 | | Etotal =-19453.588 grad(E)=15.956 E(BOND)=1075.069 E(ANGL)=607.073 | | E(DIHE)=2840.080 E(IMPR)=151.653 E(VDW )=1589.880 E(ELEC)=-25818.960 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=93.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17695.761 E(kin)=1742.359 temperature=100.159 | | Etotal =-19438.120 grad(E)=15.958 E(BOND)=1090.283 E(ANGL)=609.853 | | E(DIHE)=2852.128 E(IMPR)=140.336 E(VDW )=1612.048 E(ELEC)=-25845.418 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=94.202 | | 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)=9.689 E(kin)=11.930 temperature=0.686 | | Etotal =14.352 grad(E)=0.117 E(BOND)=11.948 E(ANGL)=9.671 | | E(DIHE)=3.812 E(IMPR)=7.418 E(VDW )=35.683 E(ELEC)=46.013 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=3.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17592.503 E(kin)=1762.504 temperature=101.317 | | Etotal =-19355.007 grad(E)=16.183 E(BOND)=1097.699 E(ANGL)=622.125 | | E(DIHE)=2853.895 E(IMPR)=141.020 E(VDW )=1553.925 E(ELEC)=-25724.116 | | E(HARM)=0.000 E(CDIH)=8.233 E(NCS )=0.000 E(NOE )=92.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.758 E(kin)=31.784 temperature=1.827 | | Etotal =117.701 grad(E)=0.339 E(BOND)=18.876 E(ANGL)=24.382 | | E(DIHE)=4.208 E(IMPR)=7.516 E(VDW )=51.853 E(ELEC)=117.259 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17710.732 E(kin)=1733.940 temperature=99.675 | | Etotal =-19444.672 grad(E)=15.992 E(BOND)=1078.630 E(ANGL)=609.831 | | E(DIHE)=2856.412 E(IMPR)=144.036 E(VDW )=1578.542 E(ELEC)=-25801.378 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=82.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17703.193 E(kin)=1740.367 temperature=100.045 | | Etotal =-19443.560 grad(E)=15.939 E(BOND)=1088.603 E(ANGL)=611.790 | | E(DIHE)=2848.130 E(IMPR)=140.915 E(VDW )=1571.478 E(ELEC)=-25803.239 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=90.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.173 E(kin)=11.838 temperature=0.680 | | Etotal =13.433 grad(E)=0.166 E(BOND)=11.134 E(ANGL)=8.597 | | E(DIHE)=4.149 E(IMPR)=4.718 E(VDW )=8.478 E(ELEC)=8.829 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=3.531 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17620.176 E(kin)=1756.970 temperature=100.999 | | Etotal =-19377.145 grad(E)=16.122 E(BOND)=1095.425 E(ANGL)=619.541 | | E(DIHE)=2852.453 E(IMPR)=140.994 E(VDW )=1558.313 E(ELEC)=-25743.897 | | E(HARM)=0.000 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=91.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.250 E(kin)=29.742 temperature=1.710 | | Etotal =109.113 grad(E)=0.323 E(BOND)=17.713 E(ANGL)=22.008 | | E(DIHE)=4.880 E(IMPR)=6.924 E(VDW )=45.742 E(ELEC)=107.264 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=4.090 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.00472 0.00310 -0.00544 ang. mom. [amu A/ps] : 26783.75826 -34405.11929 -49049.89067 kin. ener. [Kcal/mol] : 0.02144 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18137.959 E(kin)=1306.713 temperature=75.116 | | Etotal =-19444.672 grad(E)=15.992 E(BOND)=1078.630 E(ANGL)=609.831 | | E(DIHE)=2856.412 E(IMPR)=144.036 E(VDW )=1578.542 E(ELEC)=-25801.378 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=82.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18592.134 E(kin)=1324.883 temperature=76.161 | | Etotal =-19917.017 grad(E)=13.963 E(BOND)=975.068 E(ANGL)=542.334 | | E(DIHE)=2832.450 E(IMPR)=121.528 E(VDW )=1630.372 E(ELEC)=-26117.062 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=91.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18430.591 E(kin)=1360.069 temperature=78.183 | | Etotal =-19790.660 grad(E)=14.283 E(BOND)=1002.333 E(ANGL)=549.740 | | E(DIHE)=2840.043 E(IMPR)=121.727 E(VDW )=1595.711 E(ELEC)=-25998.745 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=91.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.493 E(kin)=34.530 temperature=1.985 | | Etotal =116.597 grad(E)=0.439 E(BOND)=22.148 E(ANGL)=20.345 | | E(DIHE)=5.457 E(IMPR)=5.298 E(VDW )=17.337 E(ELEC)=90.092 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=3.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18633.564 E(kin)=1309.157 temperature=75.257 | | Etotal =-19942.721 grad(E)=13.723 E(BOND)=992.717 E(ANGL)=519.910 | | E(DIHE)=2853.771 E(IMPR)=116.008 E(VDW )=1734.796 E(ELEC)=-26257.632 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=90.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18628.343 E(kin)=1309.220 temperature=75.260 | | Etotal =-19937.563 grad(E)=13.795 E(BOND)=987.410 E(ANGL)=525.220 | | E(DIHE)=2843.935 E(IMPR)=114.133 E(VDW )=1706.836 E(ELEC)=-26214.290 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=92.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.206 E(kin)=14.204 temperature=0.816 | | Etotal =14.179 grad(E)=0.201 E(BOND)=12.733 E(ANGL)=12.130 | | E(DIHE)=3.873 E(IMPR)=4.429 E(VDW )=36.050 E(ELEC)=37.810 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=2.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18529.467 E(kin)=1334.644 temperature=76.722 | | Etotal =-19864.111 grad(E)=14.039 E(BOND)=994.871 E(ANGL)=537.480 | | E(DIHE)=2841.989 E(IMPR)=117.930 E(VDW )=1651.274 E(ELEC)=-26106.517 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=92.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.888 E(kin)=36.653 temperature=2.107 | | Etotal =110.874 grad(E)=0.419 E(BOND)=19.545 E(ANGL)=20.757 | | E(DIHE)=5.116 E(IMPR)=6.186 E(VDW )=62.348 E(ELEC)=128.015 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=3.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18640.511 E(kin)=1331.078 temperature=76.517 | | Etotal =-19971.589 grad(E)=13.466 E(BOND)=980.579 E(ANGL)=524.402 | | E(DIHE)=2838.667 E(IMPR)=114.926 E(VDW )=1689.547 E(ELEC)=-26222.578 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=95.163 | | 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)=-18642.231 E(kin)=1305.840 temperature=75.066 | | Etotal =-19948.070 grad(E)=13.758 E(BOND)=987.506 E(ANGL)=523.902 | | E(DIHE)=2844.442 E(IMPR)=114.803 E(VDW )=1722.723 E(ELEC)=-26237.848 | | E(HARM)=0.000 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=88.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.583 E(kin)=14.132 temperature=0.812 | | Etotal =15.261 grad(E)=0.195 E(BOND)=14.127 E(ANGL)=8.128 | | E(DIHE)=3.421 E(IMPR)=3.202 E(VDW )=19.438 E(ELEC)=27.177 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=2.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18567.055 E(kin)=1325.043 temperature=76.170 | | Etotal =-19892.098 grad(E)=13.945 E(BOND)=992.416 E(ANGL)=532.954 | | E(DIHE)=2842.807 E(IMPR)=116.888 E(VDW )=1675.090 E(ELEC)=-26150.294 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=90.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.798 E(kin)=33.861 temperature=1.946 | | Etotal =99.194 grad(E)=0.384 E(BOND)=18.255 E(ANGL)=18.714 | | E(DIHE)=4.763 E(IMPR)=5.577 E(VDW )=62.064 E(ELEC)=122.492 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=3.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18651.564 E(kin)=1288.177 temperature=74.051 | | Etotal =-19939.741 grad(E)=13.859 E(BOND)=1001.925 E(ANGL)=543.107 | | E(DIHE)=2847.972 E(IMPR)=115.860 E(VDW )=1636.058 E(ELEC)=-26181.725 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=89.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18644.701 E(kin)=1305.280 temperature=75.034 | | Etotal =-19949.981 grad(E)=13.760 E(BOND)=985.096 E(ANGL)=530.283 | | E(DIHE)=2844.264 E(IMPR)=114.952 E(VDW )=1659.672 E(ELEC)=-26179.783 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=89.296 | | 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)=9.499 E(kin)=10.426 temperature=0.599 | | Etotal =13.495 grad(E)=0.102 E(BOND)=14.737 E(ANGL)=9.366 | | E(DIHE)=3.864 E(IMPR)=5.178 E(VDW )=22.260 E(ELEC)=19.323 | | E(HARM)=0.000 E(CDIH)=0.918 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)=-18586.466 E(kin)=1320.102 temperature=75.886 | | Etotal =-19906.568 grad(E)=13.899 E(BOND)=990.586 E(ANGL)=532.286 | | E(DIHE)=2843.171 E(IMPR)=116.404 E(VDW )=1671.236 E(ELEC)=-26157.666 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=90.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.941 E(kin)=30.989 temperature=1.781 | | Etotal =89.740 grad(E)=0.346 E(BOND)=17.728 E(ANGL)=16.910 | | E(DIHE)=4.598 E(IMPR)=5.543 E(VDW )=55.294 E(ELEC)=107.283 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=3.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.00277 0.01505 -0.01119 ang. mom. [amu A/ps] : 31189.28532 80401.46867 35674.22238 kin. ener. [Kcal/mol] : 0.12531 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19086.407 E(kin)=853.334 temperature=49.054 | | Etotal =-19939.741 grad(E)=13.859 E(BOND)=1001.925 E(ANGL)=543.107 | | E(DIHE)=2847.972 E(IMPR)=115.860 E(VDW )=1636.058 E(ELEC)=-26181.725 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=89.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19524.674 E(kin)=905.783 temperature=52.069 | | Etotal =-20430.457 grad(E)=11.269 E(BOND)=897.677 E(ANGL)=435.933 | | E(DIHE)=2843.046 E(IMPR)=91.982 E(VDW )=1677.147 E(ELEC)=-26471.009 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=89.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19367.806 E(kin)=923.813 temperature=53.105 | | Etotal =-20291.619 grad(E)=11.919 E(BOND)=900.890 E(ANGL)=451.725 | | E(DIHE)=2844.958 E(IMPR)=99.815 E(VDW )=1620.436 E(ELEC)=-26302.688 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=87.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.673 E(kin)=34.209 temperature=1.967 | | Etotal =112.546 grad(E)=0.534 E(BOND)=21.826 E(ANGL)=22.688 | | E(DIHE)=2.133 E(IMPR)=5.013 E(VDW )=31.812 E(ELEC)=98.856 | | E(HARM)=0.000 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=3.163 | | 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 775456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19590.126 E(kin)=861.840 temperature=49.543 | | Etotal =-20451.966 grad(E)=11.143 E(BOND)=905.961 E(ANGL)=414.178 | | E(DIHE)=2845.441 E(IMPR)=86.222 E(VDW )=1801.959 E(ELEC)=-26599.926 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=88.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19570.917 E(kin)=876.636 temperature=50.393 | | Etotal =-20447.553 grad(E)=11.303 E(BOND)=887.427 E(ANGL)=422.361 | | E(DIHE)=2843.119 E(IMPR)=92.913 E(VDW )=1756.741 E(ELEC)=-26544.794 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=88.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.227 E(kin)=13.135 temperature=0.755 | | Etotal =18.911 grad(E)=0.237 E(BOND)=20.748 E(ANGL)=9.615 | | E(DIHE)=2.086 E(IMPR)=3.414 E(VDW )=36.506 E(ELEC)=53.037 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=2.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19469.361 E(kin)=900.225 temperature=51.749 | | Etotal =-20369.586 grad(E)=11.611 E(BOND)=894.159 E(ANGL)=437.043 | | E(DIHE)=2844.038 E(IMPR)=96.364 E(VDW )=1688.589 E(ELEC)=-26423.741 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=88.331 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.848 E(kin)=35.040 temperature=2.014 | | Etotal =112.209 grad(E)=0.515 E(BOND)=22.332 E(ANGL)=22.785 | | E(DIHE)=2.301 E(IMPR)=5.505 E(VDW )=76.270 E(ELEC)=144.729 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=2.715 | | 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 776357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19593.982 E(kin)=875.930 temperature=50.353 | | Etotal =-20469.911 grad(E)=11.138 E(BOND)=875.393 E(ANGL)=421.623 | | E(DIHE)=2837.327 E(IMPR)=99.185 E(VDW )=1734.402 E(ELEC)=-26533.389 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=89.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19595.866 E(kin)=870.735 temperature=50.054 | | Etotal =-20466.601 grad(E)=11.231 E(BOND)=883.045 E(ANGL)=423.104 | | E(DIHE)=2840.406 E(IMPR)=92.786 E(VDW )=1765.350 E(ELEC)=-26566.513 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=89.670 | | 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)=7.491 E(kin)=10.573 temperature=0.608 | | Etotal =12.139 grad(E)=0.176 E(BOND)=14.644 E(ANGL)=9.103 | | E(DIHE)=3.293 E(IMPR)=4.029 E(VDW )=21.343 E(ELEC)=22.043 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=2.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19511.530 E(kin)=890.395 temperature=51.184 | | Etotal =-20401.924 grad(E)=11.484 E(BOND)=890.454 E(ANGL)=432.397 | | E(DIHE)=2842.828 E(IMPR)=95.171 E(VDW )=1714.176 E(ELEC)=-26471.332 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=88.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.616 E(kin)=32.389 temperature=1.862 | | Etotal =102.638 grad(E)=0.468 E(BOND)=20.771 E(ANGL)=20.418 | | E(DIHE)=3.175 E(IMPR)=5.335 E(VDW )=73.071 E(ELEC)=136.587 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19563.727 E(kin)=845.224 temperature=48.588 | | Etotal =-20408.951 grad(E)=11.610 E(BOND)=894.918 E(ANGL)=426.922 | | E(DIHE)=2842.150 E(IMPR)=103.372 E(VDW )=1683.866 E(ELEC)=-26451.985 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=87.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19584.047 E(kin)=865.681 temperature=49.764 | | Etotal =-20449.727 grad(E)=11.273 E(BOND)=881.983 E(ANGL)=427.396 | | E(DIHE)=2837.760 E(IMPR)=96.403 E(VDW )=1704.583 E(ELEC)=-26493.722 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=89.829 | | 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)=11.483 E(kin)=8.915 temperature=0.512 | | Etotal =15.903 grad(E)=0.126 E(BOND)=13.095 E(ANGL)=7.509 | | E(DIHE)=2.761 E(IMPR)=2.196 E(VDW )=12.199 E(ELEC)=23.575 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=3.075 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19529.659 E(kin)=884.216 temperature=50.829 | | Etotal =-20413.875 grad(E)=11.431 E(BOND)=888.336 E(ANGL)=431.147 | | E(DIHE)=2841.561 E(IMPR)=95.479 E(VDW )=1711.777 E(ELEC)=-26476.929 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=89.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.702 E(kin)=30.351 temperature=1.745 | | Etotal =91.612 grad(E)=0.421 E(BOND)=19.491 E(ANGL)=18.206 | | E(DIHE)=3.779 E(IMPR)=4.778 E(VDW )=63.710 E(ELEC)=119.268 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=2.813 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77925 -6.87904 5.39315 velocity [A/ps] : -0.00591 -0.00325 0.00674 ang. mom. [amu A/ps] : 16276.31430 -70778.74586 69169.74067 kin. ener. [Kcal/mol] : 0.03170 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19978.228 E(kin)=430.723 temperature=24.760 | | Etotal =-20408.951 grad(E)=11.610 E(BOND)=894.918 E(ANGL)=426.922 | | E(DIHE)=2842.150 E(IMPR)=103.372 E(VDW )=1683.866 E(ELEC)=-26451.985 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=87.427 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20458.693 E(kin)=448.635 temperature=25.790 | | Etotal =-20907.328 grad(E)=7.915 E(BOND)=782.271 E(ANGL)=336.040 | | E(DIHE)=2831.156 E(IMPR)=77.854 E(VDW )=1724.509 E(ELEC)=-26752.606 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=88.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20289.951 E(kin)=493.349 temperature=28.360 | | Etotal =-20783.300 grad(E)=8.660 E(BOND)=793.022 E(ANGL)=352.615 | | E(DIHE)=2836.922 E(IMPR)=79.215 E(VDW )=1679.731 E(ELEC)=-26617.597 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=87.726 | | 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)=145.791 E(kin)=36.158 temperature=2.079 | | Etotal =116.990 grad(E)=0.746 E(BOND)=19.222 E(ANGL)=18.863 | | E(DIHE)=4.094 E(IMPR)=4.764 E(VDW )=16.453 E(ELEC)=89.955 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=2.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20513.969 E(kin)=434.536 temperature=24.979 | | Etotal =-20948.505 grad(E)=7.650 E(BOND)=793.162 E(ANGL)=324.929 | | E(DIHE)=2839.751 E(IMPR)=71.809 E(VDW )=1828.440 E(ELEC)=-26899.781 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=87.991 | | 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)=-20492.426 E(kin)=441.237 temperature=25.364 | | Etotal =-20933.663 grad(E)=7.826 E(BOND)=777.232 E(ANGL)=329.792 | | E(DIHE)=2837.975 E(IMPR)=71.393 E(VDW )=1791.485 E(ELEC)=-26834.712 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=88.135 | | 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)=16.709 E(kin)=9.223 temperature=0.530 | | Etotal =16.942 grad(E)=0.240 E(BOND)=9.456 E(ANGL)=6.260 | | E(DIHE)=3.323 E(IMPR)=2.673 E(VDW )=28.773 E(ELEC)=42.268 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=1.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20391.188 E(kin)=467.293 temperature=26.862 | | Etotal =-20858.481 grad(E)=8.243 E(BOND)=785.127 E(ANGL)=341.203 | | E(DIHE)=2837.448 E(IMPR)=75.304 E(VDW )=1735.608 E(ELEC)=-26726.155 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=87.930 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.969 E(kin)=37.083 temperature=2.132 | | Etotal =112.424 grad(E)=0.694 E(BOND)=17.081 E(ANGL)=18.103 | | E(DIHE)=3.766 E(IMPR)=5.497 E(VDW )=60.593 E(ELEC)=129.321 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=2.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20513.928 E(kin)=439.603 temperature=25.271 | | Etotal =-20953.531 grad(E)=7.680 E(BOND)=777.582 E(ANGL)=335.058 | | E(DIHE)=2838.807 E(IMPR)=75.253 E(VDW )=1791.907 E(ELEC)=-26859.024 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=83.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20514.952 E(kin)=435.116 temperature=25.013 | | Etotal =-20950.068 grad(E)=7.727 E(BOND)=775.378 E(ANGL)=327.671 | | E(DIHE)=2841.285 E(IMPR)=71.263 E(VDW )=1819.938 E(ELEC)=-26876.854 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=86.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.047 E(kin)=6.600 temperature=0.379 | | Etotal =6.501 grad(E)=0.162 E(BOND)=7.423 E(ANGL)=5.136 | | E(DIHE)=1.370 E(IMPR)=2.246 E(VDW )=10.339 E(ELEC)=10.975 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=1.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20432.443 E(kin)=456.567 temperature=26.246 | | Etotal =-20889.010 grad(E)=8.071 E(BOND)=781.877 E(ANGL)=336.693 | | E(DIHE)=2838.727 E(IMPR)=73.957 E(VDW )=1763.718 E(ELEC)=-26776.388 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=87.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.966 E(kin)=34.079 temperature=1.959 | | Etotal =101.510 grad(E)=0.624 E(BOND)=15.297 E(ANGL)=16.370 | | E(DIHE)=3.654 E(IMPR)=5.045 E(VDW )=63.747 E(ELEC)=127.421 | | E(HARM)=0.000 E(CDIH)=0.563 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 | ------------------------------------------------------------------------------- NBONDS: found 780892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20487.180 E(kin)=421.747 temperature=24.244 | | Etotal =-20908.927 grad(E)=8.009 E(BOND)=787.799 E(ANGL)=339.801 | | E(DIHE)=2834.346 E(IMPR)=77.386 E(VDW )=1766.247 E(ELEC)=-26807.442 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=88.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20505.301 E(kin)=431.327 temperature=24.795 | | Etotal =-20936.628 grad(E)=7.766 E(BOND)=772.625 E(ANGL)=329.350 | | E(DIHE)=2838.425 E(IMPR)=73.294 E(VDW )=1766.906 E(ELEC)=-26808.650 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=86.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.243 E(kin)=5.064 temperature=0.291 | | Etotal =11.304 grad(E)=0.130 E(BOND)=7.858 E(ANGL)=3.929 | | E(DIHE)=1.569 E(IMPR)=2.393 E(VDW )=10.075 E(ELEC)=19.462 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=1.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20450.658 E(kin)=450.257 temperature=25.883 | | Etotal =-20900.915 grad(E)=7.995 E(BOND)=779.564 E(ANGL)=334.857 | | E(DIHE)=2838.652 E(IMPR)=73.791 E(VDW )=1764.515 E(ELEC)=-26784.453 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=87.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.632 E(kin)=31.573 temperature=1.815 | | Etotal =90.472 grad(E)=0.560 E(BOND)=14.387 E(ANGL)=14.661 | | E(DIHE)=3.263 E(IMPR)=4.539 E(VDW )=55.453 E(ELEC)=111.656 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=1.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77925 -6.87904 5.39315 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 =-20908.927 grad(E)=8.009 E(BOND)=787.799 E(ANGL)=339.801 | | E(DIHE)=2834.346 E(IMPR)=77.386 E(VDW )=1766.247 E(ELEC)=-26807.442 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=88.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20916.817 grad(E)=7.772 E(BOND)=783.911 E(ANGL)=336.471 | | E(DIHE)=2834.326 E(IMPR)=76.748 E(VDW )=1766.157 E(ELEC)=-26807.343 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=88.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20977.122 grad(E)=5.780 E(BOND)=753.104 E(ANGL)=311.631 | | E(DIHE)=2834.192 E(IMPR)=72.249 E(VDW )=1765.425 E(ELEC)=-26806.457 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=88.271 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21043.764 grad(E)=4.403 E(BOND)=708.048 E(ANGL)=290.416 | | E(DIHE)=2834.247 E(IMPR)=71.082 E(VDW )=1764.165 E(ELEC)=-26804.168 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=87.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21066.680 grad(E)=6.648 E(BOND)=684.453 E(ANGL)=281.924 | | E(DIHE)=2834.621 E(IMPR)=82.449 E(VDW )=1762.882 E(ELEC)=-26804.940 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=87.260 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21072.115 grad(E)=4.426 E(BOND)=689.391 E(ANGL)=283.906 | | E(DIHE)=2834.469 E(IMPR)=69.526 E(VDW )=1763.222 E(ELEC)=-26804.705 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=87.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21106.722 grad(E)=2.285 E(BOND)=676.740 E(ANGL)=273.928 | | E(DIHE)=2835.032 E(IMPR)=61.542 E(VDW )=1761.464 E(ELEC)=-26806.879 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=86.727 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21108.492 grad(E)=2.650 E(BOND)=676.648 E(ANGL)=272.689 | | E(DIHE)=2835.233 E(IMPR)=62.093 E(VDW )=1761.046 E(ELEC)=-26807.496 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=86.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21120.614 grad(E)=2.954 E(BOND)=672.934 E(ANGL)=269.085 | | E(DIHE)=2835.000 E(IMPR)=62.087 E(VDW )=1759.422 E(ELEC)=-26809.840 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=86.059 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21120.674 grad(E)=2.754 E(BOND)=673.051 E(ANGL)=269.235 | | E(DIHE)=2835.004 E(IMPR)=61.464 E(VDW )=1759.524 E(ELEC)=-26809.686 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=86.089 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21134.350 grad(E)=2.539 E(BOND)=669.095 E(ANGL)=265.754 | | E(DIHE)=2834.973 E(IMPR)=61.212 E(VDW )=1757.426 E(ELEC)=-26813.006 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=85.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21134.559 grad(E)=2.868 E(BOND)=668.927 E(ANGL)=265.476 | | E(DIHE)=2834.982 E(IMPR)=62.247 E(VDW )=1757.152 E(ELEC)=-26813.468 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=85.606 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21152.181 grad(E)=1.867 E(BOND)=666.681 E(ANGL)=261.765 | | E(DIHE)=2835.340 E(IMPR)=58.231 E(VDW )=1754.524 E(ELEC)=-26818.531 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=85.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21153.558 grad(E)=2.326 E(BOND)=667.363 E(ANGL)=261.272 | | E(DIHE)=2835.533 E(IMPR)=59.279 E(VDW )=1753.667 E(ELEC)=-26820.383 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=85.194 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21165.847 grad(E)=2.705 E(BOND)=666.349 E(ANGL)=257.517 | | E(DIHE)=2835.508 E(IMPR)=60.631 E(VDW )=1750.969 E(ELEC)=-26826.719 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=85.164 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21165.850 grad(E)=2.663 E(BOND)=666.320 E(ANGL)=257.549 | | E(DIHE)=2835.508 E(IMPR)=60.495 E(VDW )=1751.007 E(ELEC)=-26826.622 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=85.164 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21180.313 grad(E)=2.258 E(BOND)=667.645 E(ANGL)=254.735 | | E(DIHE)=2835.285 E(IMPR)=58.307 E(VDW )=1748.321 E(ELEC)=-26834.809 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=85.259 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21180.775 grad(E)=2.680 E(BOND)=668.594 E(ANGL)=254.530 | | E(DIHE)=2835.265 E(IMPR)=59.279 E(VDW )=1747.821 E(ELEC)=-26836.547 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=85.287 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21195.120 grad(E)=3.137 E(BOND)=669.959 E(ANGL)=253.029 | | E(DIHE)=2835.131 E(IMPR)=60.763 E(VDW )=1745.064 E(ELEC)=-26849.508 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=85.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21195.142 grad(E)=3.018 E(BOND)=669.803 E(ANGL)=253.001 | | E(DIHE)=2835.134 E(IMPR)=60.363 E(VDW )=1745.150 E(ELEC)=-26849.024 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=85.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21209.067 grad(E)=2.269 E(BOND)=673.086 E(ANGL)=253.797 | | E(DIHE)=2835.164 E(IMPR)=58.122 E(VDW )=1743.225 E(ELEC)=-26862.937 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=85.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21209.080 grad(E)=2.200 E(BOND)=672.880 E(ANGL)=253.709 | | E(DIHE)=2835.161 E(IMPR)=57.952 E(VDW )=1743.269 E(ELEC)=-26862.523 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=85.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21219.727 grad(E)=1.403 E(BOND)=673.122 E(ANGL)=252.174 | | E(DIHE)=2834.969 E(IMPR)=56.189 E(VDW )=1742.820 E(ELEC)=-26869.313 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=85.622 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21222.253 grad(E)=1.816 E(BOND)=675.394 E(ANGL)=252.010 | | E(DIHE)=2834.859 E(IMPR)=57.163 E(VDW )=1742.673 E(ELEC)=-26874.582 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=85.622 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21226.507 grad(E)=3.003 E(BOND)=676.241 E(ANGL)=251.344 | | E(DIHE)=2834.509 E(IMPR)=59.335 E(VDW )=1742.759 E(ELEC)=-26880.684 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=85.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-21228.134 grad(E)=1.866 E(BOND)=675.355 E(ANGL)=251.229 | | E(DIHE)=2834.609 E(IMPR)=56.520 E(VDW )=1742.673 E(ELEC)=-26878.585 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=85.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21234.609 grad(E)=1.658 E(BOND)=674.116 E(ANGL)=250.543 | | E(DIHE)=2834.571 E(IMPR)=55.567 E(VDW )=1742.864 E(ELEC)=-26882.120 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=85.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21234.675 grad(E)=1.832 E(BOND)=674.113 E(ANGL)=250.540 | | E(DIHE)=2834.571 E(IMPR)=55.886 E(VDW )=1742.900 E(ELEC)=-26882.515 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=85.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21243.624 grad(E)=1.322 E(BOND)=671.825 E(ANGL)=249.960 | | E(DIHE)=2834.349 E(IMPR)=54.171 E(VDW )=1743.563 E(ELEC)=-26887.108 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=85.175 | | 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21245.536 grad(E)=1.852 E(BOND)=671.493 E(ANGL)=250.537 | | E(DIHE)=2834.250 E(IMPR)=54.868 E(VDW )=1744.236 E(ELEC)=-26890.414 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=85.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21249.156 grad(E)=3.637 E(BOND)=669.784 E(ANGL)=251.142 | | E(DIHE)=2833.957 E(IMPR)=59.873 E(VDW )=1746.254 E(ELEC)=-26899.389 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=84.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-21252.052 grad(E)=2.054 E(BOND)=669.590 E(ANGL)=250.370 | | E(DIHE)=2834.056 E(IMPR)=55.099 E(VDW )=1745.328 E(ELEC)=-26895.806 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=84.960 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-21257.441 grad(E)=1.593 E(BOND)=669.299 E(ANGL)=250.322 | | E(DIHE)=2833.917 E(IMPR)=54.575 E(VDW )=1746.450 E(ELEC)=-26901.204 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=84.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21257.607 grad(E)=1.324 E(BOND)=669.098 E(ANGL)=250.208 | | E(DIHE)=2833.933 E(IMPR)=54.093 E(VDW )=1746.261 E(ELEC)=-26900.410 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=84.885 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21261.331 grad(E)=0.985 E(BOND)=668.297 E(ANGL)=249.277 | | E(DIHE)=2833.843 E(IMPR)=53.433 E(VDW )=1746.536 E(ELEC)=-26901.909 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=84.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-21263.576 grad(E)=1.442 E(BOND)=668.135 E(ANGL)=248.495 | | E(DIHE)=2833.735 E(IMPR)=54.077 E(VDW )=1747.075 E(ELEC)=-26904.277 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=84.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21269.187 grad(E)=2.029 E(BOND)=667.516 E(ANGL)=247.557 | | E(DIHE)=2833.223 E(IMPR)=55.116 E(VDW )=1747.817 E(ELEC)=-26909.816 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=85.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21269.208 grad(E)=1.912 E(BOND)=667.480 E(ANGL)=247.562 | | E(DIHE)=2833.250 E(IMPR)=54.852 E(VDW )=1747.765 E(ELEC)=-26909.503 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=85.209 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21275.247 grad(E)=1.364 E(BOND)=668.611 E(ANGL)=247.621 | | E(DIHE)=2832.923 E(IMPR)=53.915 E(VDW )=1748.543 E(ELEC)=-26916.584 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=85.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21275.279 grad(E)=1.462 E(BOND)=668.792 E(ANGL)=247.698 | | E(DIHE)=2832.899 E(IMPR)=54.095 E(VDW )=1748.618 E(ELEC)=-26917.134 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=85.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21279.941 grad(E)=1.272 E(BOND)=669.521 E(ANGL)=247.366 | | E(DIHE)=2833.016 E(IMPR)=53.766 E(VDW )=1749.263 E(ELEC)=-26922.864 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=85.834 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21280.449 grad(E)=1.728 E(BOND)=670.238 E(ANGL)=247.433 | | E(DIHE)=2833.088 E(IMPR)=54.551 E(VDW )=1749.606 E(ELEC)=-26925.470 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=85.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21285.037 grad(E)=1.645 E(BOND)=672.341 E(ANGL)=246.917 | | E(DIHE)=2833.409 E(IMPR)=54.235 E(VDW )=1751.035 E(ELEC)=-26933.266 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=86.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21285.095 grad(E)=1.468 E(BOND)=672.021 E(ANGL)=246.903 | | E(DIHE)=2833.374 E(IMPR)=53.939 E(VDW )=1750.876 E(ELEC)=-26932.481 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=86.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21289.324 grad(E)=1.155 E(BOND)=672.075 E(ANGL)=245.717 | | E(DIHE)=2833.453 E(IMPR)=53.573 E(VDW )=1752.072 E(ELEC)=-26936.369 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=85.990 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21289.633 grad(E)=1.474 E(BOND)=672.369 E(ANGL)=245.462 | | E(DIHE)=2833.496 E(IMPR)=54.128 E(VDW )=1752.528 E(ELEC)=-26937.735 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=85.969 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21293.284 grad(E)=1.605 E(BOND)=672.690 E(ANGL)=244.365 | | E(DIHE)=2833.481 E(IMPR)=54.575 E(VDW )=1754.504 E(ELEC)=-26942.732 | | E(HARM)=0.000 E(CDIH)=4.054 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21293.429 grad(E)=1.321 E(BOND)=672.469 E(ANGL)=244.450 | | E(DIHE)=2833.480 E(IMPR)=54.051 E(VDW )=1754.162 E(ELEC)=-26941.919 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=85.809 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21297.175 grad(E)=0.928 E(BOND)=672.634 E(ANGL)=244.110 | | E(DIHE)=2833.490 E(IMPR)=53.505 E(VDW )=1755.715 E(ELEC)=-26946.329 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=85.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21297.382 grad(E)=1.138 E(BOND)=672.909 E(ANGL)=244.145 | | E(DIHE)=2833.508 E(IMPR)=53.837 E(VDW )=1756.201 E(ELEC)=-26947.635 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=85.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21301.271 grad(E)=0.932 E(BOND)=672.883 E(ANGL)=244.301 | | E(DIHE)=2833.696 E(IMPR)=53.482 E(VDW )=1757.737 E(ELEC)=-26952.937 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=85.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21301.730 grad(E)=1.268 E(BOND)=673.312 E(ANGL)=244.687 | | E(DIHE)=2833.809 E(IMPR)=53.890 E(VDW )=1758.523 E(ELEC)=-26955.485 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=85.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21303.768 grad(E)=2.255 E(BOND)=672.466 E(ANGL)=245.089 | | E(DIHE)=2833.597 E(IMPR)=55.779 E(VDW )=1761.134 E(ELEC)=-26961.264 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=85.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-21304.570 grad(E)=1.405 E(BOND)=672.537 E(ANGL)=244.785 | | E(DIHE)=2833.665 E(IMPR)=54.052 E(VDW )=1760.195 E(ELEC)=-26959.264 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=85.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21308.199 grad(E)=0.867 E(BOND)=671.252 E(ANGL)=244.437 | | E(DIHE)=2833.298 E(IMPR)=53.433 E(VDW )=1761.902 E(ELEC)=-26961.969 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=85.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-21308.504 grad(E)=1.071 E(BOND)=671.086 E(ANGL)=244.514 | | E(DIHE)=2833.168 E(IMPR)=53.690 E(VDW )=1762.595 E(ELEC)=-26963.008 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=85.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21311.007 grad(E)=1.092 E(BOND)=670.104 E(ANGL)=243.675 | | E(DIHE)=2833.051 E(IMPR)=53.829 E(VDW )=1763.996 E(ELEC)=-26965.269 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=85.597 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21311.029 grad(E)=1.199 E(BOND)=670.054 E(ANGL)=243.621 | | E(DIHE)=2833.041 E(IMPR)=53.986 E(VDW )=1764.146 E(ELEC)=-26965.501 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=85.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21312.914 grad(E)=1.304 E(BOND)=670.076 E(ANGL)=243.179 | | E(DIHE)=2833.011 E(IMPR)=54.352 E(VDW )=1765.743 E(ELEC)=-26969.164 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=85.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21313.043 grad(E)=1.012 E(BOND)=669.972 E(ANGL)=243.205 | | E(DIHE)=2833.015 E(IMPR)=53.947 E(VDW )=1765.411 E(ELEC)=-26968.425 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=85.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21315.142 grad(E)=0.687 E(BOND)=670.282 E(ANGL)=243.188 | | E(DIHE)=2833.015 E(IMPR)=53.628 E(VDW )=1766.373 E(ELEC)=-26971.561 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=85.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21315.712 grad(E)=0.936 E(BOND)=670.868 E(ANGL)=243.375 | | E(DIHE)=2833.033 E(IMPR)=54.006 E(VDW )=1767.231 E(ELEC)=-26974.251 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=85.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21318.653 grad(E)=0.791 E(BOND)=671.492 E(ANGL)=243.577 | | E(DIHE)=2832.918 E(IMPR)=53.663 E(VDW )=1769.237 E(ELEC)=-26979.547 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=85.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21318.921 grad(E)=1.045 E(BOND)=672.049 E(ANGL)=243.869 | | E(DIHE)=2832.881 E(IMPR)=53.882 E(VDW )=1770.082 E(ELEC)=-26981.694 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=85.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21319.639 grad(E)=2.245 E(BOND)=672.808 E(ANGL)=243.673 | | E(DIHE)=2832.628 E(IMPR)=55.897 E(VDW )=1773.230 E(ELEC)=-26987.716 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=85.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21320.727 grad(E)=1.180 E(BOND)=672.262 E(ANGL)=243.617 | | E(DIHE)=2832.733 E(IMPR)=54.013 E(VDW )=1771.826 E(ELEC)=-26985.087 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=85.817 | | 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= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-21323.043 grad(E)=0.689 E(BOND)=672.322 E(ANGL)=243.245 | | E(DIHE)=2832.577 E(IMPR)=53.461 E(VDW )=1773.693 E(ELEC)=-26988.076 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=85.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21323.243 grad(E)=0.840 E(BOND)=672.565 E(ANGL)=243.238 | | E(DIHE)=2832.521 E(IMPR)=53.560 E(VDW )=1774.448 E(ELEC)=-26989.248 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=85.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21325.095 grad(E)=0.662 E(BOND)=672.607 E(ANGL)=243.227 | | E(DIHE)=2832.438 E(IMPR)=53.422 E(VDW )=1775.910 E(ELEC)=-26992.095 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=85.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21325.570 grad(E)=0.989 E(BOND)=672.982 E(ANGL)=243.407 | | E(DIHE)=2832.384 E(IMPR)=53.769 E(VDW )=1777.146 E(ELEC)=-26994.436 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=85.135 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21326.904 grad(E)=1.444 E(BOND)=674.055 E(ANGL)=244.302 | | E(DIHE)=2832.267 E(IMPR)=54.243 E(VDW )=1779.907 E(ELEC)=-27000.432 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=84.706 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21327.201 grad(E)=0.969 E(BOND)=673.612 E(ANGL)=243.948 | | E(DIHE)=2832.298 E(IMPR)=53.639 E(VDW )=1779.066 E(ELEC)=-26998.642 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=84.832 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21329.190 grad(E)=0.692 E(BOND)=673.843 E(ANGL)=244.331 | | E(DIHE)=2832.158 E(IMPR)=53.291 E(VDW )=1780.862 E(ELEC)=-27002.378 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=84.614 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21329.338 grad(E)=0.875 E(BOND)=674.075 E(ANGL)=244.562 | | E(DIHE)=2832.114 E(IMPR)=53.455 E(VDW )=1781.523 E(ELEC)=-27003.714 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=84.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21331.347 grad(E)=0.794 E(BOND)=673.562 E(ANGL)=244.249 | | E(DIHE)=2831.844 E(IMPR)=53.318 E(VDW )=1783.523 E(ELEC)=-27006.469 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=84.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21331.398 grad(E)=0.928 E(BOND)=673.552 E(ANGL)=244.247 | | E(DIHE)=2831.799 E(IMPR)=53.456 E(VDW )=1783.907 E(ELEC)=-27006.985 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=84.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21332.576 grad(E)=1.442 E(BOND)=672.652 E(ANGL)=243.684 | | E(DIHE)=2831.839 E(IMPR)=54.096 E(VDW )=1786.334 E(ELEC)=-27009.868 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=84.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21332.840 grad(E)=0.971 E(BOND)=672.822 E(ANGL)=243.781 | | E(DIHE)=2831.824 E(IMPR)=53.482 E(VDW )=1785.593 E(ELEC)=-27009.006 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=84.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21334.543 grad(E)=0.704 E(BOND)=672.216 E(ANGL)=243.414 | | E(DIHE)=2831.964 E(IMPR)=53.112 E(VDW )=1787.389 E(ELEC)=-27011.403 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=84.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21334.600 grad(E)=0.832 E(BOND)=672.167 E(ANGL)=243.382 | | E(DIHE)=2831.999 E(IMPR)=53.196 E(VDW )=1787.792 E(ELEC)=-27011.928 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=84.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21335.936 grad(E)=0.824 E(BOND)=672.306 E(ANGL)=243.388 | | E(DIHE)=2831.962 E(IMPR)=53.123 E(VDW )=1789.520 E(ELEC)=-27015.205 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=84.788 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21335.938 grad(E)=0.857 E(BOND)=672.321 E(ANGL)=243.395 | | E(DIHE)=2831.961 E(IMPR)=53.154 E(VDW )=1789.592 E(ELEC)=-27015.340 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=84.796 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21337.495 grad(E)=0.642 E(BOND)=672.806 E(ANGL)=243.540 | | E(DIHE)=2831.846 E(IMPR)=52.926 E(VDW )=1791.436 E(ELEC)=-27019.261 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=85.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21337.537 grad(E)=0.748 E(BOND)=672.969 E(ANGL)=243.616 | | E(DIHE)=2831.826 E(IMPR)=53.011 E(VDW )=1791.801 E(ELEC)=-27020.020 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=85.080 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21338.965 grad(E)=0.772 E(BOND)=672.818 E(ANGL)=243.300 | | E(DIHE)=2831.722 E(IMPR)=52.990 E(VDW )=1793.695 E(ELEC)=-27022.881 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=85.233 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21339.008 grad(E)=0.918 E(BOND)=672.846 E(ANGL)=243.275 | | E(DIHE)=2831.704 E(IMPR)=53.127 E(VDW )=1794.092 E(ELEC)=-27023.470 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=85.265 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.297 grad(E)=0.895 E(BOND)=672.793 E(ANGL)=242.912 | | E(DIHE)=2831.770 E(IMPR)=52.877 E(VDW )=1796.538 E(ELEC)=-27026.690 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=85.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21340.318 grad(E)=0.790 E(BOND)=672.769 E(ANGL)=242.930 | | E(DIHE)=2831.762 E(IMPR)=52.801 E(VDW )=1796.264 E(ELEC)=-27026.335 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=85.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21341.704 grad(E)=0.569 E(BOND)=672.825 E(ANGL)=242.588 | | E(DIHE)=2831.778 E(IMPR)=52.474 E(VDW )=1798.015 E(ELEC)=-27028.869 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=85.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21342.011 grad(E)=0.799 E(BOND)=673.067 E(ANGL)=242.455 | | E(DIHE)=2831.804 E(IMPR)=52.584 E(VDW )=1799.336 E(ELEC)=-27030.743 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=85.320 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21342.833 grad(E)=1.361 E(BOND)=674.528 E(ANGL)=242.110 | | E(DIHE)=2831.803 E(IMPR)=53.510 E(VDW )=1802.514 E(ELEC)=-27036.721 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=85.231 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21343.130 grad(E)=0.857 E(BOND)=673.932 E(ANGL)=242.158 | | E(DIHE)=2831.800 E(IMPR)=52.809 E(VDW )=1801.422 E(ELEC)=-27034.693 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=85.260 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.337 grad(E)=0.643 E(BOND)=674.916 E(ANGL)=241.962 | | E(DIHE)=2831.868 E(IMPR)=52.935 E(VDW )=1803.468 E(ELEC)=-27038.860 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=85.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21344.345 grad(E)=0.694 E(BOND)=675.022 E(ANGL)=241.959 | | E(DIHE)=2831.875 E(IMPR)=53.004 E(VDW )=1803.648 E(ELEC)=-27039.220 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=85.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21345.531 grad(E)=0.476 E(BOND)=675.000 E(ANGL)=241.749 | | E(DIHE)=2831.871 E(IMPR)=52.946 E(VDW )=1804.992 E(ELEC)=-27041.390 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=85.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-21345.912 grad(E)=0.651 E(BOND)=675.250 E(ANGL)=241.700 | | E(DIHE)=2831.878 E(IMPR)=53.184 E(VDW )=1806.321 E(ELEC)=-27043.491 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=85.066 | | 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= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-21347.491 grad(E)=0.718 E(BOND)=674.311 E(ANGL)=241.084 | | E(DIHE)=2831.864 E(IMPR)=53.154 E(VDW )=1808.594 E(ELEC)=-27045.723 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=84.994 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21347.525 grad(E)=0.832 E(BOND)=674.223 E(ANGL)=241.028 | | E(DIHE)=2831.864 E(IMPR)=53.249 E(VDW )=1808.986 E(ELEC)=-27046.099 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=84.982 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21348.111 grad(E)=1.407 E(BOND)=673.996 E(ANGL)=241.016 | | E(DIHE)=2831.829 E(IMPR)=53.735 E(VDW )=1811.527 E(ELEC)=-27049.528 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=85.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21348.510 grad(E)=0.796 E(BOND)=673.996 E(ANGL)=240.962 | | E(DIHE)=2831.839 E(IMPR)=53.089 E(VDW )=1810.526 E(ELEC)=-27048.199 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=84.995 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21349.747 grad(E)=0.527 E(BOND)=674.150 E(ANGL)=241.164 | | E(DIHE)=2831.832 E(IMPR)=52.763 E(VDW )=1811.820 E(ELEC)=-27050.841 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=85.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21349.950 grad(E)=0.694 E(BOND)=674.390 E(ANGL)=241.391 | | E(DIHE)=2831.833 E(IMPR)=52.823 E(VDW )=1812.613 E(ELEC)=-27052.423 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=85.116 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21350.859 grad(E)=0.901 E(BOND)=674.607 E(ANGL)=241.751 | | E(DIHE)=2831.765 E(IMPR)=52.896 E(VDW )=1814.173 E(ELEC)=-27055.552 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=85.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21350.885 grad(E)=0.767 E(BOND)=674.546 E(ANGL)=241.682 | | E(DIHE)=2831.773 E(IMPR)=52.784 E(VDW )=1813.947 E(ELEC)=-27055.106 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=85.203 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21351.888 grad(E)=0.609 E(BOND)=674.440 E(ANGL)=241.712 | | E(DIHE)=2831.710 E(IMPR)=52.613 E(VDW )=1815.350 E(ELEC)=-27057.238 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=85.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21351.893 grad(E)=0.655 E(BOND)=674.448 E(ANGL)=241.725 | | E(DIHE)=2831.706 E(IMPR)=52.643 E(VDW )=1815.461 E(ELEC)=-27057.404 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=85.260 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21352.901 grad(E)=0.474 E(BOND)=674.182 E(ANGL)=241.345 | | E(DIHE)=2831.725 E(IMPR)=52.480 E(VDW )=1816.601 E(ELEC)=-27058.768 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=85.259 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21353.074 grad(E)=0.650 E(BOND)=674.134 E(ANGL)=241.192 | | E(DIHE)=2831.743 E(IMPR)=52.606 E(VDW )=1817.317 E(ELEC)=-27059.608 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=85.260 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21354.132 grad(E)=0.827 E(BOND)=674.401 E(ANGL)=240.961 | | E(DIHE)=2831.803 E(IMPR)=52.655 E(VDW )=1819.183 E(ELEC)=-27062.643 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=85.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21354.141 grad(E)=0.754 E(BOND)=674.354 E(ANGL)=240.965 | | E(DIHE)=2831.797 E(IMPR)=52.595 E(VDW )=1819.022 E(ELEC)=-27062.385 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=85.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21355.012 grad(E)=0.801 E(BOND)=675.020 E(ANGL)=241.244 | | E(DIHE)=2831.784 E(IMPR)=52.539 E(VDW )=1820.845 E(ELEC)=-27065.883 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=85.171 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21355.043 grad(E)=0.666 E(BOND)=674.885 E(ANGL)=241.181 | | E(DIHE)=2831.785 E(IMPR)=52.439 E(VDW )=1820.559 E(ELEC)=-27065.340 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=85.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21355.977 grad(E)=0.537 E(BOND)=675.308 E(ANGL)=241.539 | | E(DIHE)=2831.755 E(IMPR)=52.227 E(VDW )=1821.811 E(ELEC)=-27068.000 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=85.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21356.100 grad(E)=0.738 E(BOND)=675.616 E(ANGL)=241.784 | | E(DIHE)=2831.742 E(IMPR)=52.312 E(VDW )=1822.469 E(ELEC)=-27069.378 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=85.101 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21356.942 grad(E)=0.805 E(BOND)=676.214 E(ANGL)=242.035 | | E(DIHE)=2831.733 E(IMPR)=52.205 E(VDW )=1824.400 E(ELEC)=-27072.831 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=85.023 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21356.979 grad(E)=0.657 E(BOND)=676.082 E(ANGL)=241.972 | | E(DIHE)=2831.734 E(IMPR)=52.102 E(VDW )=1824.070 E(ELEC)=-27072.248 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=85.035 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21357.934 grad(E)=0.496 E(BOND)=676.098 E(ANGL)=241.465 | | E(DIHE)=2831.714 E(IMPR)=52.021 E(VDW )=1825.303 E(ELEC)=-27073.835 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=84.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21358.091 grad(E)=0.689 E(BOND)=676.223 E(ANGL)=241.241 | | E(DIHE)=2831.706 E(IMPR)=52.171 E(VDW )=1826.057 E(ELEC)=-27074.787 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=84.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21358.735 grad(E)=0.998 E(BOND)=676.428 E(ANGL)=240.608 | | E(DIHE)=2831.684 E(IMPR)=52.589 E(VDW )=1828.040 E(ELEC)=-27077.359 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=84.961 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21358.873 grad(E)=0.672 E(BOND)=676.316 E(ANGL)=240.761 | | E(DIHE)=2831.689 E(IMPR)=52.234 E(VDW )=1827.446 E(ELEC)=-27076.600 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=84.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21359.895 grad(E)=0.462 E(BOND)=676.402 E(ANGL)=240.575 | | E(DIHE)=2831.627 E(IMPR)=52.269 E(VDW )=1828.714 E(ELEC)=-27078.758 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=84.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21360.056 grad(E)=0.617 E(BOND)=676.585 E(ANGL)=240.550 | | E(DIHE)=2831.596 E(IMPR)=52.480 E(VDW )=1829.466 E(ELEC)=-27080.011 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=85.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21361.155 grad(E)=0.569 E(BOND)=676.810 E(ANGL)=240.920 | | E(DIHE)=2831.461 E(IMPR)=52.424 E(VDW )=1831.124 E(ELEC)=-27083.333 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=85.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21361.167 grad(E)=0.631 E(BOND)=676.866 E(ANGL)=240.984 | | E(DIHE)=2831.447 E(IMPR)=52.475 E(VDW )=1831.320 E(ELEC)=-27083.719 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=85.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21361.737 grad(E)=1.150 E(BOND)=676.725 E(ANGL)=241.266 | | E(DIHE)=2831.346 E(IMPR)=52.883 E(VDW )=1833.023 E(ELEC)=-27086.665 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=85.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21361.914 grad(E)=0.746 E(BOND)=676.704 E(ANGL)=241.131 | | E(DIHE)=2831.378 E(IMPR)=52.510 E(VDW )=1832.460 E(ELEC)=-27085.704 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=85.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21362.769 grad(E)=0.483 E(BOND)=676.321 E(ANGL)=241.196 | | E(DIHE)=2831.333 E(IMPR)=52.313 E(VDW )=1833.580 E(ELEC)=-27087.226 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=85.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21362.787 grad(E)=0.550 E(BOND)=676.285 E(ANGL)=241.226 | | E(DIHE)=2831.327 E(IMPR)=52.352 E(VDW )=1833.771 E(ELEC)=-27087.480 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=85.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21363.527 grad(E)=0.397 E(BOND)=675.763 E(ANGL)=241.229 | | E(DIHE)=2831.242 E(IMPR)=52.277 E(VDW )=1834.527 E(ELEC)=-27088.264 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=85.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21363.877 grad(E)=0.566 E(BOND)=675.314 E(ANGL)=241.377 | | E(DIHE)=2831.139 E(IMPR)=52.377 E(VDW )=1835.533 E(ELEC)=-27089.285 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=85.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-21364.208 grad(E)=1.204 E(BOND)=675.559 E(ANGL)=241.684 | | E(DIHE)=2831.041 E(IMPR)=53.068 E(VDW )=1837.300 E(ELEC)=-27092.498 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=85.260 | | 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= 132 ------ stepsize= -0.0002 ----------------------- | Etotal =-21364.520 grad(E)=0.670 E(BOND)=675.383 E(ANGL)=241.504 | | E(DIHE)=2831.078 E(IMPR)=52.481 E(VDW )=1836.567 E(ELEC)=-27091.181 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=85.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21365.306 grad(E)=0.441 E(BOND)=675.926 E(ANGL)=241.682 | | E(DIHE)=2831.094 E(IMPR)=52.315 E(VDW )=1837.592 E(ELEC)=-27093.543 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=85.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21365.347 grad(E)=0.532 E(BOND)=676.135 E(ANGL)=241.768 | | E(DIHE)=2831.099 E(IMPR)=52.354 E(VDW )=1837.889 E(ELEC)=-27094.217 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=85.185 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21366.067 grad(E)=0.461 E(BOND)=676.430 E(ANGL)=241.664 | | E(DIHE)=2831.138 E(IMPR)=52.247 E(VDW )=1838.691 E(ELEC)=-27095.767 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=85.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21366.184 grad(E)=0.664 E(BOND)=676.691 E(ANGL)=241.651 | | E(DIHE)=2831.164 E(IMPR)=52.345 E(VDW )=1839.176 E(ELEC)=-27096.690 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=85.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21366.767 grad(E)=0.827 E(BOND)=676.953 E(ANGL)=241.457 | | E(DIHE)=2831.237 E(IMPR)=52.283 E(VDW )=1840.502 E(ELEC)=-27098.592 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=85.041 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21366.826 grad(E)=0.615 E(BOND)=676.857 E(ANGL)=241.479 | | E(DIHE)=2831.219 E(IMPR)=52.169 E(VDW )=1840.191 E(ELEC)=-27098.152 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=85.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21367.570 grad(E)=0.413 E(BOND)=676.799 E(ANGL)=241.278 | | E(DIHE)=2831.255 E(IMPR)=51.942 E(VDW )=1841.066 E(ELEC)=-27099.358 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=85.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21367.683 grad(E)=0.541 E(BOND)=676.840 E(ANGL)=241.217 | | E(DIHE)=2831.280 E(IMPR)=51.979 E(VDW )=1841.573 E(ELEC)=-27100.044 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=85.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21368.512 grad(E)=0.442 E(BOND)=677.065 E(ANGL)=241.209 | | E(DIHE)=2831.217 E(IMPR)=51.886 E(VDW )=1842.681 E(ELEC)=-27102.197 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=85.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21368.564 grad(E)=0.557 E(BOND)=677.203 E(ANGL)=241.251 | | E(DIHE)=2831.199 E(IMPR)=51.946 E(VDW )=1843.040 E(ELEC)=-27102.881 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=85.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21368.894 grad(E)=1.032 E(BOND)=677.778 E(ANGL)=241.389 | | E(DIHE)=2831.148 E(IMPR)=52.532 E(VDW )=1844.423 E(ELEC)=-27105.942 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=85.352 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21369.106 grad(E)=0.598 E(BOND)=677.504 E(ANGL)=241.300 | | E(DIHE)=2831.166 E(IMPR)=52.069 E(VDW )=1843.886 E(ELEC)=-27104.768 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=85.298 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21369.807 grad(E)=0.394 E(BOND)=677.680 E(ANGL)=241.282 | | E(DIHE)=2831.205 E(IMPR)=52.029 E(VDW )=1844.663 E(ELEC)=-27106.421 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=85.385 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21369.874 grad(E)=0.498 E(BOND)=677.823 E(ANGL)=241.317 | | E(DIHE)=2831.224 E(IMPR)=52.113 E(VDW )=1844.992 E(ELEC)=-27107.110 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=85.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21370.546 grad(E)=0.459 E(BOND)=677.402 E(ANGL)=241.155 | | E(DIHE)=2831.271 E(IMPR)=51.970 E(VDW )=1845.688 E(ELEC)=-27107.886 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=85.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21370.595 grad(E)=0.594 E(BOND)=677.303 E(ANGL)=241.129 | | E(DIHE)=2831.289 E(IMPR)=52.019 E(VDW )=1845.937 E(ELEC)=-27108.156 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=85.529 | | 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 781519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21371.050 grad(E)=0.791 E(BOND)=676.754 E(ANGL)=241.108 | | E(DIHE)=2831.268 E(IMPR)=51.973 E(VDW )=1846.970 E(ELEC)=-27109.142 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=85.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21371.121 grad(E)=0.555 E(BOND)=676.867 E(ANGL)=241.091 | | E(DIHE)=2831.273 E(IMPR)=51.855 E(VDW )=1846.689 E(ELEC)=-27108.879 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=85.589 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21371.705 grad(E)=0.413 E(BOND)=676.598 E(ANGL)=241.181 | | E(DIHE)=2831.221 E(IMPR)=51.793 E(VDW )=1847.378 E(ELEC)=-27109.894 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=85.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21371.755 grad(E)=0.530 E(BOND)=676.533 E(ANGL)=241.242 | | E(DIHE)=2831.202 E(IMPR)=51.872 E(VDW )=1847.651 E(ELEC)=-27110.289 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=85.619 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21372.338 grad(E)=0.525 E(BOND)=676.520 E(ANGL)=241.441 | | E(DIHE)=2831.240 E(IMPR)=51.951 E(VDW )=1848.560 E(ELEC)=-27112.037 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=85.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21372.338 grad(E)=0.528 E(BOND)=676.520 E(ANGL)=241.443 | | E(DIHE)=2831.240 E(IMPR)=51.953 E(VDW )=1848.565 E(ELEC)=-27112.046 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=85.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21372.942 grad(E)=0.451 E(BOND)=676.643 E(ANGL)=241.401 | | E(DIHE)=2831.304 E(IMPR)=51.953 E(VDW )=1849.482 E(ELEC)=-27113.656 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=85.533 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21372.944 grad(E)=0.472 E(BOND)=676.656 E(ANGL)=241.403 | | E(DIHE)=2831.307 E(IMPR)=51.969 E(VDW )=1849.528 E(ELEC)=-27113.735 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=85.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21373.563 grad(E)=0.406 E(BOND)=676.674 E(ANGL)=240.959 | | E(DIHE)=2831.301 E(IMPR)=51.950 E(VDW )=1850.179 E(ELEC)=-27114.566 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=85.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21373.615 grad(E)=0.531 E(BOND)=676.740 E(ANGL)=240.828 | | E(DIHE)=2831.301 E(IMPR)=52.021 E(VDW )=1850.434 E(ELEC)=-27114.884 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=85.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21373.809 grad(E)=0.979 E(BOND)=677.004 E(ANGL)=240.539 | | E(DIHE)=2831.336 E(IMPR)=52.270 E(VDW )=1851.212 E(ELEC)=-27116.127 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=85.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21374.007 grad(E)=0.529 E(BOND)=676.859 E(ANGL)=240.636 | | E(DIHE)=2831.320 E(IMPR)=51.953 E(VDW )=1850.885 E(ELEC)=-27115.612 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=85.464 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21374.570 grad(E)=0.340 E(BOND)=677.050 E(ANGL)=240.656 | | E(DIHE)=2831.365 E(IMPR)=51.759 E(VDW )=1851.239 E(ELEC)=-27116.583 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=85.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21374.715 grad(E)=0.438 E(BOND)=677.322 E(ANGL)=240.744 | | E(DIHE)=2831.405 E(IMPR)=51.718 E(VDW )=1851.540 E(ELEC)=-27117.385 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=85.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21375.274 grad(E)=0.490 E(BOND)=677.685 E(ANGL)=241.070 | | E(DIHE)=2831.381 E(IMPR)=51.627 E(VDW )=1851.903 E(ELEC)=-27118.941 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=85.556 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21375.286 grad(E)=0.568 E(BOND)=677.769 E(ANGL)=241.138 | | E(DIHE)=2831.378 E(IMPR)=51.657 E(VDW )=1851.966 E(ELEC)=-27119.204 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=85.565 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21375.730 grad(E)=0.591 E(BOND)=678.228 E(ANGL)=241.476 | | E(DIHE)=2831.319 E(IMPR)=51.594 E(VDW )=1852.352 E(ELEC)=-27120.807 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=85.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21375.753 grad(E)=0.473 E(BOND)=678.123 E(ANGL)=241.402 | | E(DIHE)=2831.329 E(IMPR)=51.538 E(VDW )=1852.280 E(ELEC)=-27120.515 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=85.606 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21376.242 grad(E)=0.330 E(BOND)=678.060 E(ANGL)=241.287 | | E(DIHE)=2831.310 E(IMPR)=51.511 E(VDW )=1852.468 E(ELEC)=-27120.997 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=85.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-21376.405 grad(E)=0.460 E(BOND)=678.088 E(ANGL)=241.229 | | E(DIHE)=2831.295 E(IMPR)=51.643 E(VDW )=1852.661 E(ELEC)=-27121.472 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=85.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21376.976 grad(E)=0.545 E(BOND)=677.868 E(ANGL)=241.120 | | E(DIHE)=2831.300 E(IMPR)=51.710 E(VDW )=1853.141 E(ELEC)=-27122.196 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=85.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21376.978 grad(E)=0.509 E(BOND)=677.871 E(ANGL)=241.121 | | E(DIHE)=2831.299 E(IMPR)=51.685 E(VDW )=1853.110 E(ELEC)=-27122.151 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=85.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21377.235 grad(E)=0.813 E(BOND)=677.869 E(ANGL)=241.345 | | E(DIHE)=2831.328 E(IMPR)=51.846 E(VDW )=1853.680 E(ELEC)=-27123.294 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=85.558 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21377.348 grad(E)=0.493 E(BOND)=677.839 E(ANGL)=241.246 | | E(DIHE)=2831.317 E(IMPR)=51.640 E(VDW )=1853.475 E(ELEC)=-27122.889 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=85.577 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21377.827 grad(E)=0.327 E(BOND)=677.879 E(ANGL)=241.484 | | E(DIHE)=2831.310 E(IMPR)=51.514 E(VDW )=1853.853 E(ELEC)=-27123.830 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=85.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21377.904 grad(E)=0.431 E(BOND)=677.961 E(ANGL)=241.663 | | E(DIHE)=2831.309 E(IMPR)=51.541 E(VDW )=1854.081 E(ELEC)=-27124.387 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=85.473 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21378.370 grad(E)=0.465 E(BOND)=677.955 E(ANGL)=241.739 | | E(DIHE)=2831.250 E(IMPR)=51.480 E(VDW )=1854.611 E(ELEC)=-27125.226 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=85.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21378.374 grad(E)=0.511 E(BOND)=677.964 E(ANGL)=241.754 | | E(DIHE)=2831.244 E(IMPR)=51.501 E(VDW )=1854.667 E(ELEC)=-27125.313 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=85.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21378.769 grad(E)=0.512 E(BOND)=677.858 E(ANGL)=241.646 | | E(DIHE)=2831.202 E(IMPR)=51.500 E(VDW )=1855.243 E(ELEC)=-27125.891 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=85.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21378.779 grad(E)=0.437 E(BOND)=677.859 E(ANGL)=241.652 | | E(DIHE)=2831.208 E(IMPR)=51.460 E(VDW )=1855.163 E(ELEC)=-27125.813 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=85.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21379.206 grad(E)=0.302 E(BOND)=677.593 E(ANGL)=241.499 | | E(DIHE)=2831.189 E(IMPR)=51.387 E(VDW )=1855.516 E(ELEC)=-27126.011 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=85.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21379.295 grad(E)=0.414 E(BOND)=677.465 E(ANGL)=241.427 | | E(DIHE)=2831.178 E(IMPR)=51.441 E(VDW )=1855.770 E(ELEC)=-27126.150 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=85.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21379.739 grad(E)=0.502 E(BOND)=677.483 E(ANGL)=241.443 | | E(DIHE)=2831.130 E(IMPR)=51.499 E(VDW )=1856.219 E(ELEC)=-27127.130 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=85.176 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21379.740 grad(E)=0.488 E(BOND)=677.480 E(ANGL)=241.441 | | E(DIHE)=2831.131 E(IMPR)=51.490 E(VDW )=1856.207 E(ELEC)=-27127.104 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=85.175 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21380.104 grad(E)=0.555 E(BOND)=677.840 E(ANGL)=241.586 | | E(DIHE)=2831.034 E(IMPR)=51.543 E(VDW )=1856.557 E(ELEC)=-27128.385 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=85.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21380.116 grad(E)=0.465 E(BOND)=677.773 E(ANGL)=241.556 | | E(DIHE)=2831.048 E(IMPR)=51.489 E(VDW )=1856.503 E(ELEC)=-27128.190 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=85.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21380.549 grad(E)=0.364 E(BOND)=678.062 E(ANGL)=241.620 | | E(DIHE)=2830.968 E(IMPR)=51.423 E(VDW )=1856.668 E(ELEC)=-27129.082 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=85.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21380.581 grad(E)=0.465 E(BOND)=678.194 E(ANGL)=241.662 | | E(DIHE)=2830.940 E(IMPR)=51.469 E(VDW )=1856.729 E(ELEC)=-27129.400 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=85.402 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21380.948 grad(E)=0.530 E(BOND)=678.374 E(ANGL)=241.531 | | E(DIHE)=2830.955 E(IMPR)=51.514 E(VDW )=1856.786 E(ELEC)=-27130.038 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=85.543 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21380.964 grad(E)=0.434 E(BOND)=678.328 E(ANGL)=241.544 | | E(DIHE)=2830.952 E(IMPR)=51.455 E(VDW )=1856.775 E(ELEC)=-27129.931 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=85.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21381.408 grad(E)=0.310 E(BOND)=678.173 E(ANGL)=241.279 | | E(DIHE)=2831.007 E(IMPR)=51.371 E(VDW )=1856.760 E(ELEC)=-27129.987 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=85.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21381.458 grad(E)=0.407 E(BOND)=678.143 E(ANGL)=241.184 | | E(DIHE)=2831.034 E(IMPR)=51.411 E(VDW )=1856.756 E(ELEC)=-27130.012 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=85.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21381.846 grad(E)=0.563 E(BOND)=678.194 E(ANGL)=241.005 | | E(DIHE)=2831.046 E(IMPR)=51.456 E(VDW )=1856.690 E(ELEC)=-27130.355 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=85.682 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21381.850 grad(E)=0.509 E(BOND)=678.181 E(ANGL)=241.016 | | E(DIHE)=2831.045 E(IMPR)=51.427 E(VDW )=1856.695 E(ELEC)=-27130.323 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=85.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21382.247 grad(E)=0.380 E(BOND)=678.413 E(ANGL)=241.051 | | E(DIHE)=2831.025 E(IMPR)=51.323 E(VDW )=1856.638 E(ELEC)=-27130.840 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=85.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21382.247 grad(E)=0.384 E(BOND)=678.417 E(ANGL)=241.052 | | E(DIHE)=2831.025 E(IMPR)=51.325 E(VDW )=1856.638 E(ELEC)=-27130.845 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=85.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21382.591 grad(E)=0.294 E(BOND)=678.394 E(ANGL)=241.120 | | E(DIHE)=2831.027 E(IMPR)=51.272 E(VDW )=1856.611 E(ELEC)=-27131.087 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=85.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-21382.712 grad(E)=0.446 E(BOND)=678.447 E(ANGL)=241.239 | | E(DIHE)=2831.031 E(IMPR)=51.316 E(VDW )=1856.588 E(ELEC)=-27131.336 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=85.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21382.808 grad(E)=0.814 E(BOND)=678.238 E(ANGL)=241.235 | | E(DIHE)=2831.038 E(IMPR)=51.623 E(VDW )=1856.492 E(ELEC)=-27131.290 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=85.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21382.971 grad(E)=0.410 E(BOND)=678.304 E(ANGL)=241.219 | | E(DIHE)=2831.034 E(IMPR)=51.331 E(VDW )=1856.532 E(ELEC)=-27131.312 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=85.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-21383.305 grad(E)=0.279 E(BOND)=678.030 E(ANGL)=241.039 | | E(DIHE)=2831.026 E(IMPR)=51.341 E(VDW )=1856.438 E(ELEC)=-27131.052 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=85.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-21383.426 grad(E)=0.375 E(BOND)=677.814 E(ANGL)=240.894 | | E(DIHE)=2831.021 E(IMPR)=51.449 E(VDW )=1856.343 E(ELEC)=-27130.770 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.526 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.526 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.526 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.526 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.895 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.372 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.232 E(NOE)= 2.693 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.504 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.234 E(NOE)= 2.737 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.207 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.217 E(NOE)= 2.364 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.401 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.231 E(NOE)= 2.661 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.292 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.212 E(NOE)= 2.241 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.622 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.272 E(NOE)= 3.689 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.526 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.355 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.255 E(NOE)= 3.248 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 9 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 9 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 9.00000 (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)= 0.629 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.955 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.155 E(NOE)= 1.196 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.974 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.114 E(NOE)= 0.653 ========== 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)= 2.895 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.162 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.872 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.372 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.232 E(NOE)= 2.693 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.556 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.106 E(NOE)= 0.561 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.442 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.142 E(NOE)= 1.010 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.868 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.168 E(NOE)= 1.404 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.504 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.234 E(NOE)= 2.737 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.744 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.194 E(NOE)= 1.885 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.928 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.168 E(NOE)= 1.406 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.738 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.207 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.217 E(NOE)= 2.364 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.691 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.266 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.216 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.176 E(NOE)= 1.544 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.706 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.136 E(NOE)= 0.922 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.578 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.757 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.503 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.913 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.453 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.153 E(NOE)= 1.173 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.470 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.170 E(NOE)= 1.439 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.640 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.644 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.164 E(NOE)= 1.342 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.372 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.162 E(NOE)= 1.317 ========== 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)= 1.556 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.401 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.231 E(NOE)= 2.661 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.292 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.212 E(NOE)= 2.241 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.257 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.157 E(NOE)= 1.229 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.622 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.272 E(NOE)= 3.689 ========== spectrum 1 restraint 965 ========== set-i-atoms 49 TRP HB2 set-j-atoms 49 TRP HD1 R= 3.706 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.126 E(NOE)= 0.794 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.526 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.355 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.255 E(NOE)= 3.248 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.256 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.156 E(NOE)= 1.216 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.341109E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.626 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.626207 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.277 1.329 -0.052 0.676 250.000 ( 74 N | 74 CA ) 1.407 1.458 -0.051 0.662 250.000 ( 80 N | 80 CA ) 1.407 1.458 -0.051 0.651 250.000 ( 97 N | 97 CA ) 1.402 1.458 -0.056 0.772 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187116E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 105.606 111.140 -5.534 2.332 250.000 ( 13 N | 13 CA | 13 C ) 105.704 111.140 -5.436 2.250 250.000 ( 15 N | 15 CA | 15 C ) 105.833 111.140 -5.307 2.145 250.000 ( 25 HN | 25 N | 25 CA ) 112.839 119.237 -6.398 0.623 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.982 109.283 -5.301 0.428 50.000 ( 31 HN | 31 N | 31 CA ) 113.454 119.237 -5.783 0.509 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.131 109.283 -6.152 0.577 50.000 ( 30 C | 31 N | 31 HN ) 124.984 119.249 5.735 0.501 50.000 ( 38 HN | 38 N | 38 CA ) 113.355 119.237 -5.882 0.527 50.000 ( 38 CA | 38 CB | 38 HB1 ) 103.972 109.283 -5.312 0.430 50.000 ( 38 CB | 38 CG | 38 HG2 ) 100.296 108.724 -8.427 1.082 50.000 ( 38 HG2 | 38 CG | 38 CD ) 116.066 108.724 7.343 0.821 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.132 108.693 5.439 0.451 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.940 120.002 -5.061 0.390 50.000 ( 74 CD | 74 CE | 74 HE2 ) 100.142 108.724 -8.582 1.122 50.000 ( 80 HN | 80 N | 80 CA ) 113.270 119.237 -5.967 0.542 50.000 ( 79 C | 80 N | 80 HN ) 124.872 119.249 5.623 0.482 50.000 ( 97 HN | 97 N | 97 CA ) 113.595 119.237 -5.642 0.485 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 114.965 109.469 5.496 0.460 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.356 109.283 -6.928 0.731 50.000 ( 116 CB | 116 CG | 116 HG2 ) 103.506 108.724 -5.218 0.415 50.000 ( 121 N | 121 CA | 121 CB ) 105.476 110.476 -5.000 1.904 250.000 ( 121 CA | 121 CB | 121 HB1 ) 101.830 109.283 -7.454 0.846 50.000 ( 121 CA | 121 CB | 121 CG ) 119.674 114.059 5.615 2.401 250.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.072 125.190 -6.118 0.570 50.000 ( 123 HN | 123 N | 123 CA ) 112.372 119.237 -6.865 0.718 50.000 ( 122 C | 123 N | 123 HN ) 125.608 119.249 6.359 0.616 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.069 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06939 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) -174.418 180.000 -5.582 0.949 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.303 180.000 5.697 0.989 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.746 180.000 5.254 0.841 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -169.959 180.000 -10.041 3.071 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.869 180.000 -6.131 1.145 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.298 180.000 -5.702 0.990 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 174.029 180.000 5.971 1.086 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -174.106 180.000 -5.894 1.058 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.089 180.000 7.911 1.906 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.108 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.10757 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($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 =-21543.631 grad(E)=2.532 E(BOND)=677.814 E(ANGL)=130.209 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1856.343 E(ELEC)=-27130.770 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3715 ----------------------- | Etotal =2338.225 grad(E)=105.404 E(BOND)=9772.758 E(ANGL)=14893.752 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=2372.654 E(ELEC)=-27623.713 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21543.733 grad(E)=2.536 E(BOND)=678.520 E(ANGL)=130.704 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1856.186 E(ELEC)=-27131.917 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21543.908 grad(E)=2.533 E(BOND)=678.477 E(ANGL)=130.522 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1855.948 E(ELEC)=-27131.628 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-21544.064 grad(E)=2.540 E(BOND)=678.526 E(ANGL)=130.184 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1855.441 E(ELEC)=-27130.988 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21544.606 grad(E)=2.535 E(BOND)=678.433 E(ANGL)=130.082 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1854.653 E(ELEC)=-27130.547 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-21544.987 grad(E)=2.537 E(BOND)=678.627 E(ANGL)=129.967 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1853.380 E(ELEC)=-27129.733 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-21544.858 grad(E)=2.595 E(BOND)=680.496 E(ANGL)=133.048 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1852.184 E(ELEC)=-27133.358 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-21545.274 grad(E)=2.540 E(BOND)=679.323 E(ANGL)=131.194 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1852.814 E(ELEC)=-27131.378 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21545.437 grad(E)=2.536 E(BOND)=676.897 E(ANGL)=129.873 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1852.177 E(ELEC)=-27127.157 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-21545.474 grad(E)=2.531 E(BOND)=677.586 E(ANGL)=130.231 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1852.366 E(ELEC)=-27128.430 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21545.565 grad(E)=2.531 E(BOND)=677.482 E(ANGL)=130.201 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1852.275 E(ELEC)=-27128.297 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0036 ----------------------- | Etotal =-21546.132 grad(E)=2.537 E(BOND)=676.693 E(ANGL)=129.971 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1851.505 E(ELEC)=-27127.074 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0027 ----------------------- | Etotal =-21546.261 grad(E)=2.550 E(BOND)=676.276 E(ANGL)=129.839 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1850.977 E(ELEC)=-27126.126 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-21546.372 grad(E)=2.587 E(BOND)=679.581 E(ANGL)=132.514 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1849.940 E(ELEC)=-27131.179 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-21546.684 grad(E)=2.541 E(BOND)=677.948 E(ANGL)=131.071 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1850.383 E(ELEC)=-27128.860 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-21546.925 grad(E)=2.531 E(BOND)=677.488 E(ANGL)=130.250 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1849.902 E(ELEC)=-27127.339 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21546.925 grad(E)=2.531 E(BOND)=677.498 E(ANGL)=130.275 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1849.917 E(ELEC)=-27127.388 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-21547.005 grad(E)=2.531 E(BOND)=677.674 E(ANGL)=130.246 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1849.806 E(ELEC)=-27127.504 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0040 ----------------------- | Etotal =-21547.405 grad(E)=2.543 E(BOND)=679.447 E(ANGL)=130.077 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1848.843 E(ELEC)=-27128.546 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-21547.829 grad(E)=2.542 E(BOND)=681.242 E(ANGL)=130.571 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1847.751 E(ELEC)=-27130.166 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21547.829 grad(E)=2.542 E(BOND)=681.266 E(ANGL)=130.580 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1847.738 E(ELEC)=-27130.186 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-21548.247 grad(E)=2.534 E(BOND)=679.809 E(ANGL)=129.934 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1846.559 E(ELEC)=-27127.322 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21548.265 grad(E)=2.537 E(BOND)=679.479 E(ANGL)=129.794 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1846.266 E(ELEC)=-27126.578 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-21548.540 grad(E)=2.531 E(BOND)=677.647 E(ANGL)=130.325 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1845.398 E(ELEC)=-27124.682 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21548.540 grad(E)=2.531 E(BOND)=677.596 E(ANGL)=130.343 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1845.371 E(ELEC)=-27124.624 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-21548.654 grad(E)=2.534 E(BOND)=677.001 E(ANGL)=130.528 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1844.985 E(ELEC)=-27123.941 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21548.657 grad(E)=2.536 E(BOND)=676.893 E(ANGL)=130.575 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1844.911 E(ELEC)=-27123.809 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-21548.857 grad(E)=2.533 E(BOND)=676.239 E(ANGL)=130.468 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1844.449 E(ELEC)=-27122.787 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-21549.052 grad(E)=2.542 E(BOND)=674.856 E(ANGL)=130.303 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1843.388 E(ELEC)=-27120.372 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0007 ----------------------- | Etotal =-21549.633 grad(E)=2.533 E(BOND)=674.966 E(ANGL)=130.493 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1842.225 E(ELEC)=-27120.090 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21549.803 grad(E)=2.534 E(BOND)=675.284 E(ANGL)=130.714 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1841.238 E(ELEC)=-27119.812 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-21549.697 grad(E)=2.568 E(BOND)=677.873 E(ANGL)=129.903 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1840.368 E(ELEC)=-27120.615 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21549.930 grad(E)=2.534 E(BOND)=676.313 E(ANGL)=130.274 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1840.863 E(ELEC)=-27120.153 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-21550.078 grad(E)=2.532 E(BOND)=678.281 E(ANGL)=130.059 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1840.567 E(ELEC)=-27121.758 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21550.082 grad(E)=2.533 E(BOND)=678.701 E(ANGL)=130.025 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1840.507 E(ELEC)=-27122.088 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-21550.295 grad(E)=2.532 E(BOND)=679.921 E(ANGL)=130.128 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1840.196 E(ELEC)=-27123.314 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-21550.399 grad(E)=2.539 E(BOND)=681.687 E(ANGL)=130.304 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1839.791 E(ELEC)=-27124.954 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-21550.917 grad(E)=2.535 E(BOND)=680.756 E(ANGL)=129.933 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1838.875 E(ELEC)=-27123.254 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0012 ----------------------- | Etotal =-21551.263 grad(E)=2.548 E(BOND)=679.430 E(ANGL)=129.438 | | E(DIHE)=2831.021 E(IMPR)=1.928 E(VDW )=1837.383 E(ELEC)=-27120.288 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | 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 | ------------------------------------------------------------------------------- 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 14914 exclusions, 5043 interactions(1-4) and 9871 GB exclusions NBONDS: found 781856 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 =-23816.080 grad(E)=2.351 E(BOND)=679.430 E(ANGL)=129.438 | | E(DIHE)=566.204 E(IMPR)=1.928 E(VDW )=1837.383 E(ELEC)=-27120.288 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23825.216 grad(E)=1.989 E(BOND)=675.712 E(ANGL)=130.119 | | E(DIHE)=566.450 E(IMPR)=2.013 E(VDW )=1835.919 E(ELEC)=-27124.157 | | E(HARM)=0.010 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=85.168 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23845.267 grad(E)=2.384 E(BOND)=672.323 E(ANGL)=139.686 | | E(DIHE)=567.771 E(IMPR)=2.577 E(VDW )=1829.231 E(ELEC)=-27142.713 | | E(HARM)=0.328 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=84.058 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23876.941 grad(E)=1.726 E(BOND)=659.683 E(ANGL)=154.646 | | E(DIHE)=567.998 E(IMPR)=4.321 E(VDW )=1820.619 E(ELEC)=-27164.518 | | E(HARM)=1.464 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=77.352 | | 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= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-23877.219 grad(E)=1.910 E(BOND)=660.299 E(ANGL)=156.974 | | E(DIHE)=568.029 E(IMPR)=4.555 E(VDW )=1819.815 E(ELEC)=-27166.753 | | E(HARM)=1.637 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=76.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23903.583 grad(E)=1.629 E(BOND)=658.169 E(ANGL)=163.312 | | E(DIHE)=569.109 E(IMPR)=7.207 E(VDW )=1809.229 E(ELEC)=-27186.879 | | E(HARM)=3.210 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=71.385 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-23906.384 grad(E)=2.155 E(BOND)=661.954 E(ANGL)=168.591 | | E(DIHE)=569.666 E(IMPR)=8.713 E(VDW )=1804.887 E(ELEC)=-27195.971 | | E(HARM)=4.208 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=69.140 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23917.902 grad(E)=2.519 E(BOND)=669.968 E(ANGL)=177.478 | | E(DIHE)=571.064 E(IMPR)=14.296 E(VDW )=1789.027 E(ELEC)=-27218.085 | | E(HARM)=8.214 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=65.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23924.739 grad(E)=1.443 E(BOND)=659.992 E(ANGL)=171.822 | | E(DIHE)=570.503 E(IMPR)=12.001 E(VDW )=1794.583 E(ELEC)=-27209.851 | | E(HARM)=6.474 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=66.709 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23936.538 grad(E)=1.124 E(BOND)=659.265 E(ANGL)=172.360 | | E(DIHE)=570.636 E(IMPR)=13.374 E(VDW )=1790.867 E(ELEC)=-27218.539 | | E(HARM)=7.508 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=65.934 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23938.538 grad(E)=1.558 E(BOND)=661.734 E(ANGL)=174.090 | | E(DIHE)=570.730 E(IMPR)=14.283 E(VDW )=1788.741 E(ELEC)=-27223.829 | | E(HARM)=8.238 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=65.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-23950.445 grad(E)=1.468 E(BOND)=664.212 E(ANGL)=176.525 | | E(DIHE)=571.037 E(IMPR)=18.036 E(VDW )=1783.890 E(ELEC)=-27240.608 | | E(HARM)=11.270 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=62.718 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23950.630 grad(E)=1.300 E(BOND)=663.216 E(ANGL)=175.694 | | E(DIHE)=570.997 E(IMPR)=17.588 E(VDW )=1784.366 E(ELEC)=-27238.752 | | E(HARM)=10.891 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=63.011 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-23961.196 grad(E)=1.046 E(BOND)=662.978 E(ANGL)=180.006 | | E(DIHE)=571.486 E(IMPR)=21.127 E(VDW )=1781.204 E(ELEC)=-27255.252 | | E(HARM)=14.093 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=61.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-23962.017 grad(E)=1.318 E(BOND)=664.158 E(ANGL)=182.736 | | E(DIHE)=571.684 E(IMPR)=22.549 E(VDW )=1780.232 E(ELEC)=-27261.366 | | E(HARM)=15.433 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=60.373 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-23970.670 grad(E)=1.434 E(BOND)=659.385 E(ANGL)=190.702 | | E(DIHE)=571.975 E(IMPR)=26.426 E(VDW )=1780.033 E(ELEC)=-27280.164 | | E(HARM)=19.822 E(CDIH)=2.111 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-23971.181 grad(E)=1.133 E(BOND)=659.098 E(ANGL)=188.638 | | E(DIHE)=571.912 E(IMPR)=25.644 E(VDW )=1779.988 E(ELEC)=-27276.559 | | E(HARM)=18.909 E(CDIH)=1.914 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23979.145 grad(E)=0.942 E(BOND)=653.948 E(ANGL)=191.463 | | E(DIHE)=572.121 E(IMPR)=26.909 E(VDW )=1780.316 E(ELEC)=-27285.373 | | E(HARM)=21.090 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=59.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-23979.392 grad(E)=1.116 E(BOND)=653.734 E(ANGL)=192.390 | | E(DIHE)=572.169 E(IMPR)=27.189 E(VDW )=1780.429 E(ELEC)=-27287.224 | | E(HARM)=21.588 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=59.171 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23986.997 grad(E)=1.121 E(BOND)=655.338 E(ANGL)=194.520 | | E(DIHE)=572.434 E(IMPR)=29.316 E(VDW )=1778.218 E(ELEC)=-27301.795 | | E(HARM)=25.127 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=58.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-23986.999 grad(E)=1.104 E(BOND)=655.240 E(ANGL)=194.458 | | E(DIHE)=572.429 E(IMPR)=29.282 E(VDW )=1778.248 E(ELEC)=-27301.572 | | E(HARM)=25.069 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=58.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-23994.263 grad(E)=1.063 E(BOND)=656.206 E(ANGL)=192.513 | | E(DIHE)=572.693 E(IMPR)=31.429 E(VDW )=1775.029 E(ELEC)=-27310.824 | | E(HARM)=28.947 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=58.298 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-23994.272 grad(E)=1.027 E(BOND)=656.034 E(ANGL)=192.509 | | E(DIHE)=572.683 E(IMPR)=31.352 E(VDW )=1775.130 E(ELEC)=-27310.509 | | E(HARM)=28.805 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=58.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24001.831 grad(E)=0.903 E(BOND)=655.520 E(ANGL)=192.806 | | E(DIHE)=573.075 E(IMPR)=31.675 E(VDW )=1771.895 E(ELEC)=-27318.145 | | E(HARM)=31.150 E(CDIH)=1.295 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24002.041 grad(E)=1.059 E(BOND)=656.124 E(ANGL)=193.202 | | E(DIHE)=573.156 E(IMPR)=31.755 E(VDW )=1771.313 E(ELEC)=-27319.632 | | E(HARM)=31.654 E(CDIH)=1.366 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-24006.086 grad(E)=1.422 E(BOND)=657.873 E(ANGL)=194.867 | | E(DIHE)=573.535 E(IMPR)=31.868 E(VDW )=1768.074 E(ELEC)=-27328.045 | | E(HARM)=34.635 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=59.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-24007.293 grad(E)=0.901 E(BOND)=655.747 E(ANGL)=193.675 | | E(DIHE)=573.404 E(IMPR)=31.803 E(VDW )=1769.049 E(ELEC)=-27325.313 | | E(HARM)=33.595 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=59.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24012.138 grad(E)=0.685 E(BOND)=654.444 E(ANGL)=193.926 | | E(DIHE)=573.812 E(IMPR)=32.481 E(VDW )=1767.269 E(ELEC)=-27330.283 | | E(HARM)=35.594 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=59.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-24012.809 grad(E)=0.877 E(BOND)=654.784 E(ANGL)=194.601 | | E(DIHE)=574.034 E(IMPR)=32.867 E(VDW )=1766.394 E(ELEC)=-27332.909 | | E(HARM)=36.723 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=59.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24015.965 grad(E)=1.206 E(BOND)=655.151 E(ANGL)=198.144 | | E(DIHE)=574.800 E(IMPR)=34.074 E(VDW )=1764.631 E(ELEC)=-27342.434 | | E(HARM)=39.997 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=58.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24016.597 grad(E)=0.830 E(BOND)=654.036 E(ANGL)=196.790 | | E(DIHE)=574.572 E(IMPR)=33.706 E(VDW )=1765.108 E(ELEC)=-27339.665 | | E(HARM)=39.004 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=58.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24020.749 grad(E)=0.639 E(BOND)=651.620 E(ANGL)=198.960 | | E(DIHE)=575.122 E(IMPR)=34.537 E(VDW )=1764.252 E(ELEC)=-27345.465 | | E(HARM)=41.119 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=57.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24020.944 grad(E)=0.771 E(BOND)=651.461 E(ANGL)=199.780 | | E(DIHE)=575.273 E(IMPR)=34.773 E(VDW )=1764.049 E(ELEC)=-27347.020 | | E(HARM)=41.716 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=57.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24023.738 grad(E)=0.935 E(BOND)=651.793 E(ANGL)=204.237 | | E(DIHE)=575.976 E(IMPR)=35.718 E(VDW )=1762.777 E(ELEC)=-27356.439 | | E(HARM)=44.197 E(CDIH)=1.132 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24023.888 grad(E)=0.762 E(BOND)=651.298 E(ANGL)=203.265 | | E(DIHE)=575.843 E(IMPR)=35.536 E(VDW )=1762.996 E(ELEC)=-27354.694 | | E(HARM)=43.719 E(CDIH)=1.160 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24027.207 grad(E)=0.607 E(BOND)=650.980 E(ANGL)=205.165 | | E(DIHE)=576.399 E(IMPR)=36.453 E(VDW )=1761.794 E(ELEC)=-27360.954 | | E(HARM)=45.811 E(CDIH)=1.005 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24027.297 grad(E)=0.695 E(BOND)=651.222 E(ANGL)=205.676 | | E(DIHE)=576.509 E(IMPR)=36.639 E(VDW )=1761.582 E(ELEC)=-27362.160 | | E(HARM)=46.233 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=55.986 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24029.825 grad(E)=0.777 E(BOND)=651.839 E(ANGL)=206.244 | | E(DIHE)=577.006 E(IMPR)=37.631 E(VDW )=1759.948 E(ELEC)=-27367.369 | | E(HARM)=48.307 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=55.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24029.857 grad(E)=0.700 E(BOND)=651.600 E(ANGL)=206.124 | | E(DIHE)=576.955 E(IMPR)=37.527 E(VDW )=1760.104 E(ELEC)=-27366.843 | | E(HARM)=48.090 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=55.494 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24032.757 grad(E)=0.582 E(BOND)=652.134 E(ANGL)=206.914 | | E(DIHE)=577.356 E(IMPR)=38.071 E(VDW )=1758.668 E(ELEC)=-27371.865 | | E(HARM)=49.591 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=55.198 | | 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 | ------------------------------------------------------------------------------- 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 =-24082.348 grad(E)=0.584 E(BOND)=652.134 E(ANGL)=206.914 | | E(DIHE)=577.356 E(IMPR)=38.071 E(VDW )=1758.668 E(ELEC)=-27371.865 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=55.198 | | 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= 2 ------ stepsize= 0.0017 ----------------------- | Etotal =-24072.884 grad(E)=2.571 E(BOND)=657.286 E(ANGL)=209.603 | | E(DIHE)=577.378 E(IMPR)=38.350 E(VDW )=1758.617 E(ELEC)=-27371.728 | | E(HARM)=0.111 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=55.664 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24083.620 grad(E)=0.506 E(BOND)=650.584 E(ANGL)=207.043 | | E(DIHE)=577.356 E(IMPR)=38.136 E(VDW )=1758.633 E(ELEC)=-27371.830 | | E(HARM)=0.007 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=55.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24085.031 grad(E)=0.377 E(BOND)=649.921 E(ANGL)=207.676 | | E(DIHE)=577.301 E(IMPR)=38.276 E(VDW )=1758.649 E(ELEC)=-27373.499 | | E(HARM)=0.027 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=55.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24085.468 grad(E)=0.540 E(BOND)=649.768 E(ANGL)=208.513 | | E(DIHE)=577.251 E(IMPR)=38.415 E(VDW )=1758.679 E(ELEC)=-27375.062 | | E(HARM)=0.062 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=55.645 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24087.512 grad(E)=0.559 E(BOND)=648.725 E(ANGL)=208.459 | | E(DIHE)=577.256 E(IMPR)=38.809 E(VDW )=1758.411 E(ELEC)=-27376.586 | | E(HARM)=0.188 E(CDIH)=1.228 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24087.536 grad(E)=0.618 E(BOND)=648.731 E(ANGL)=208.507 | | E(DIHE)=577.257 E(IMPR)=38.857 E(VDW )=1758.385 E(ELEC)=-27376.766 | | E(HARM)=0.209 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=56.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24090.059 grad(E)=0.547 E(BOND)=648.673 E(ANGL)=208.471 | | E(DIHE)=577.174 E(IMPR)=39.467 E(VDW )=1757.522 E(ELEC)=-27379.934 | | E(HARM)=0.464 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=56.700 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24090.179 grad(E)=0.677 E(BOND)=648.976 E(ANGL)=208.598 | | E(DIHE)=577.153 E(IMPR)=39.642 E(VDW )=1757.304 E(ELEC)=-27380.798 | | E(HARM)=0.557 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=56.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24092.675 grad(E)=0.640 E(BOND)=650.756 E(ANGL)=209.461 | | E(DIHE)=577.205 E(IMPR)=40.500 E(VDW )=1756.090 E(ELEC)=-27386.736 | | E(HARM)=1.120 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=57.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24092.680 grad(E)=0.614 E(BOND)=650.614 E(ANGL)=209.402 | | E(DIHE)=577.203 E(IMPR)=40.462 E(VDW )=1756.138 E(ELEC)=-27386.484 | | E(HARM)=1.091 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=57.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24095.091 grad(E)=0.586 E(BOND)=651.089 E(ANGL)=209.577 | | E(DIHE)=577.415 E(IMPR)=41.329 E(VDW )=1755.496 E(ELEC)=-27390.612 | | E(HARM)=1.674 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=57.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-24095.150 grad(E)=0.684 E(BOND)=651.410 E(ANGL)=209.684 | | E(DIHE)=577.455 E(IMPR)=41.493 E(VDW )=1755.388 E(ELEC)=-27391.371 | | E(HARM)=1.799 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=57.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24097.931 grad(E)=0.573 E(BOND)=651.923 E(ANGL)=211.906 | | E(DIHE)=577.729 E(IMPR)=42.551 E(VDW )=1754.628 E(ELEC)=-27398.284 | | E(HARM)=2.722 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=57.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24097.987 grad(E)=0.652 E(BOND)=652.253 E(ANGL)=212.355 | | E(DIHE)=577.775 E(IMPR)=42.729 E(VDW )=1754.515 E(ELEC)=-27399.411 | | E(HARM)=2.895 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=57.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24101.288 grad(E)=0.574 E(BOND)=651.194 E(ANGL)=214.450 | | E(DIHE)=578.280 E(IMPR)=43.892 E(VDW )=1754.291 E(ELEC)=-27405.953 | | E(HARM)=4.115 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=57.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-24101.559 grad(E)=0.740 E(BOND)=651.285 E(ANGL)=215.482 | | E(DIHE)=578.474 E(IMPR)=44.345 E(VDW )=1754.238 E(ELEC)=-27408.422 | | E(HARM)=4.646 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=57.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24104.185 grad(E)=0.848 E(BOND)=650.671 E(ANGL)=217.915 | | E(DIHE)=579.211 E(IMPR)=45.830 E(VDW )=1753.809 E(ELEC)=-27416.018 | | E(HARM)=6.820 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=56.181 | | 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= 19 ------ stepsize= -0.0002 ----------------------- | Etotal =-24104.389 grad(E)=0.651 E(BOND)=650.383 E(ANGL)=217.219 | | E(DIHE)=579.053 E(IMPR)=45.507 E(VDW )=1753.881 E(ELEC)=-27414.409 | | E(HARM)=6.317 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=56.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24106.707 grad(E)=0.568 E(BOND)=649.741 E(ANGL)=218.419 | | E(DIHE)=579.485 E(IMPR)=46.172 E(VDW )=1753.210 E(ELEC)=-27418.681 | | E(HARM)=7.751 E(CDIH)=1.157 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24106.718 grad(E)=0.607 E(BOND)=649.796 E(ANGL)=218.540 | | E(DIHE)=579.517 E(IMPR)=46.222 E(VDW )=1753.165 E(ELEC)=-27418.991 | | E(HARM)=7.862 E(CDIH)=1.156 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24109.029 grad(E)=0.524 E(BOND)=649.188 E(ANGL)=219.463 | | E(DIHE)=579.971 E(IMPR)=46.653 E(VDW )=1752.146 E(ELEC)=-27422.774 | | E(HARM)=9.316 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=55.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24109.073 grad(E)=0.598 E(BOND)=649.286 E(ANGL)=219.675 | | E(DIHE)=580.043 E(IMPR)=46.724 E(VDW )=1751.994 E(ELEC)=-27423.369 | | E(HARM)=9.561 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=55.782 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24111.223 grad(E)=0.598 E(BOND)=650.440 E(ANGL)=220.717 | | E(DIHE)=580.479 E(IMPR)=47.054 E(VDW )=1750.503 E(ELEC)=-27428.718 | | E(HARM)=11.317 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=55.583 | | 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 =-24111.232 grad(E)=0.559 E(BOND)=650.293 E(ANGL)=220.623 | | E(DIHE)=580.452 E(IMPR)=47.032 E(VDW )=1750.590 E(ELEC)=-27428.391 | | E(HARM)=11.203 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=55.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24112.834 grad(E)=0.587 E(BOND)=650.974 E(ANGL)=220.626 | | E(DIHE)=580.849 E(IMPR)=47.120 E(VDW )=1749.496 E(ELEC)=-27431.353 | | E(HARM)=12.696 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=55.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24112.866 grad(E)=0.515 E(BOND)=650.760 E(ANGL)=220.576 | | E(DIHE)=580.800 E(IMPR)=47.106 E(VDW )=1749.624 E(ELEC)=-27430.993 | | E(HARM)=12.506 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=55.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24114.515 grad(E)=0.430 E(BOND)=650.256 E(ANGL)=220.163 | | E(DIHE)=580.984 E(IMPR)=47.090 E(VDW )=1749.127 E(ELEC)=-27432.703 | | E(HARM)=13.641 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=55.684 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24114.575 grad(E)=0.515 E(BOND)=650.311 E(ANGL)=220.148 | | E(DIHE)=581.027 E(IMPR)=47.091 E(VDW )=1749.022 E(ELEC)=-27433.096 | | E(HARM)=13.915 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=55.718 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24115.606 grad(E)=0.614 E(BOND)=650.518 E(ANGL)=220.956 | | E(DIHE)=581.194 E(IMPR)=47.100 E(VDW )=1748.482 E(ELEC)=-27436.387 | | E(HARM)=15.354 E(CDIH)=1.219 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24115.789 grad(E)=0.429 E(BOND)=650.163 E(ANGL)=220.628 | | E(DIHE)=581.145 E(IMPR)=47.091 E(VDW )=1748.623 E(ELEC)=-27435.462 | | E(HARM)=14.935 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=55.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24116.785 grad(E)=0.345 E(BOND)=649.528 E(ANGL)=220.703 | | E(DIHE)=581.242 E(IMPR)=47.174 E(VDW )=1748.685 E(ELEC)=-27436.874 | | E(HARM)=15.606 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=55.913 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24116.815 grad(E)=0.406 E(BOND)=649.503 E(ANGL)=220.755 | | E(DIHE)=581.262 E(IMPR)=47.193 E(VDW )=1748.702 E(ELEC)=-27437.162 | | E(HARM)=15.747 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=55.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24117.752 grad(E)=0.363 E(BOND)=648.536 E(ANGL)=221.195 | | E(DIHE)=581.279 E(IMPR)=47.340 E(VDW )=1748.954 E(ELEC)=-27438.763 | | E(HARM)=16.442 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=56.058 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24117.753 grad(E)=0.373 E(BOND)=648.524 E(ANGL)=221.215 | | E(DIHE)=581.279 E(IMPR)=47.345 E(VDW )=1748.962 E(ELEC)=-27438.811 | | E(HARM)=16.464 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=56.062 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24118.624 grad(E)=0.354 E(BOND)=648.433 E(ANGL)=221.644 | | E(DIHE)=581.380 E(IMPR)=47.695 E(VDW )=1748.949 E(ELEC)=-27441.139 | | E(HARM)=17.035 E(CDIH)=1.146 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24118.632 grad(E)=0.387 E(BOND)=648.469 E(ANGL)=221.706 | | E(DIHE)=581.391 E(IMPR)=47.731 E(VDW )=1748.950 E(ELEC)=-27441.375 | | E(HARM)=17.095 E(CDIH)=1.150 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24119.484 grad(E)=0.372 E(BOND)=649.348 E(ANGL)=221.490 | | E(DIHE)=581.513 E(IMPR)=48.306 E(VDW )=1748.766 E(ELEC)=-27444.137 | | E(HARM)=17.738 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=56.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24119.485 grad(E)=0.361 E(BOND)=649.308 E(ANGL)=221.490 | | E(DIHE)=581.510 E(IMPR)=48.289 E(VDW )=1748.770 E(ELEC)=-27444.056 | | E(HARM)=17.719 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=56.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24120.157 grad(E)=0.380 E(BOND)=650.010 E(ANGL)=221.820 | | E(DIHE)=581.702 E(IMPR)=48.822 E(VDW )=1748.417 E(ELEC)=-27446.548 | | E(HARM)=18.261 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=56.067 | | 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 | ------------------------------------------------------------------------------- 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] : -19.77873 -6.87952 5.39301 velocity [A/ps] : -0.01306 -0.01328 -0.02254 ang. mom. [amu A/ps] : -41616.65729 -35545.05211 39017.77717 kin. ener. [Kcal/mol] : 0.29811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77873 -6.87952 5.39301 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22400.418 E(kin)=1738.001 temperature=99.909 | | Etotal =-24138.419 grad(E)=0.421 E(BOND)=650.010 E(ANGL)=221.820 | | E(DIHE)=581.702 E(IMPR)=48.822 E(VDW )=1748.417 E(ELEC)=-27446.548 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=56.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20338.665 E(kin)=1413.491 temperature=81.254 | | Etotal =-21752.156 grad(E)=16.910 E(BOND)=1292.643 E(ANGL)=685.216 | | E(DIHE)=597.981 E(IMPR)=72.836 E(VDW )=1763.530 E(ELEC)=-26664.471 | | E(HARM)=436.406 E(CDIH)=4.859 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21203.911 E(kin)=1402.318 temperature=80.612 | | Etotal =-22606.229 grad(E)=13.103 E(BOND)=995.587 E(ANGL)=525.480 | | E(DIHE)=588.621 E(IMPR)=62.046 E(VDW )=1800.737 E(ELEC)=-26996.320 | | E(HARM)=355.224 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=58.964 | | 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)=657.181 E(kin)=175.782 temperature=10.105 | | Etotal =575.356 grad(E)=2.548 E(BOND)=108.862 E(ANGL)=105.496 | | E(DIHE)=5.549 E(IMPR)=6.952 E(VDW )=48.090 E(ELEC)=313.279 | | E(HARM)=145.131 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=1.954 | | 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 781852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20684.455 E(kin)=1772.040 temperature=101.866 | | Etotal =-22456.494 grad(E)=15.346 E(BOND)=982.973 E(ANGL)=631.232 | | E(DIHE)=615.428 E(IMPR)=67.153 E(VDW )=1863.699 E(ELEC)=-27066.308 | | E(HARM)=382.579 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=61.627 | | 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)=-20435.405 E(kin)=1809.902 temperature=104.042 | | Etotal =-22245.307 grad(E)=14.919 E(BOND)=1070.052 E(ANGL)=619.633 | | E(DIHE)=608.529 E(IMPR)=72.197 E(VDW )=1779.390 E(ELEC)=-26883.926 | | E(HARM)=421.588 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=62.982 | | 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)=163.366 E(kin)=154.405 temperature=8.876 | | Etotal =232.626 grad(E)=1.825 E(BOND)=99.164 E(ANGL)=80.277 | | E(DIHE)=4.618 E(IMPR)=2.454 E(VDW )=43.439 E(ELEC)=154.948 | | E(HARM)=36.776 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=1.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20819.658 E(kin)=1606.110 temperature=92.327 | | Etotal =-22425.768 grad(E)=14.011 E(BOND)=1032.819 E(ANGL)=572.557 | | E(DIHE)=598.575 E(IMPR)=67.122 E(VDW )=1790.063 E(ELEC)=-26940.123 | | E(HARM)=388.406 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=60.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=613.953 E(kin)=262.490 temperature=15.089 | | Etotal =474.490 grad(E)=2.395 E(BOND)=110.582 E(ANGL)=104.896 | | E(DIHE)=11.186 E(IMPR)=7.276 E(VDW )=47.050 E(ELEC)=253.445 | | E(HARM)=110.945 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=2.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20549.559 E(kin)=1781.391 temperature=102.403 | | Etotal =-22330.951 grad(E)=14.083 E(BOND)=1001.822 E(ANGL)=564.311 | | E(DIHE)=615.093 E(IMPR)=66.019 E(VDW )=1822.300 E(ELEC)=-26865.344 | | E(HARM)=395.971 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=65.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20615.831 E(kin)=1717.851 temperature=98.751 | | Etotal =-22333.682 grad(E)=14.521 E(BOND)=1058.430 E(ANGL)=591.172 | | E(DIHE)=616.251 E(IMPR)=63.819 E(VDW )=1832.298 E(ELEC)=-26963.855 | | E(HARM)=403.895 E(CDIH)=4.380 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.755 E(kin)=107.362 temperature=6.172 | | Etotal =112.164 grad(E)=1.395 E(BOND)=82.707 E(ANGL)=50.195 | | E(DIHE)=0.877 E(IMPR)=1.140 E(VDW )=14.363 E(ELEC)=43.467 | | E(HARM)=14.904 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=2.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20751.716 E(kin)=1643.357 temperature=94.468 | | Etotal =-22395.072 grad(E)=14.181 E(BOND)=1041.356 E(ANGL)=578.762 | | E(DIHE)=604.467 E(IMPR)=66.021 E(VDW )=1804.142 E(ELEC)=-26948.034 | | E(HARM)=393.569 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=60.625 | | 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 150 steps ----------------------- | E(kin)+E(total)=511.257 E(kin)=229.240 temperature=13.178 | | Etotal =395.186 grad(E)=2.129 E(BOND)=102.851 E(ANGL)=90.842 | | E(DIHE)=12.374 E(IMPR)=6.176 E(VDW )=44.056 E(ELEC)=208.753 | | E(HARM)=91.287 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=2.754 | | 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 781572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20637.823 E(kin)=1729.070 temperature=99.395 | | Etotal =-22366.893 grad(E)=14.535 E(BOND)=1055.155 E(ANGL)=565.850 | | E(DIHE)=602.950 E(IMPR)=68.289 E(VDW )=1801.875 E(ELEC)=-26913.945 | | E(HARM)=391.334 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=57.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20583.314 E(kin)=1755.206 temperature=100.898 | | Etotal =-22338.519 grad(E)=14.598 E(BOND)=1041.234 E(ANGL)=587.217 | | E(DIHE)=609.434 E(IMPR)=70.160 E(VDW )=1812.151 E(ELEC)=-26926.591 | | E(HARM)=401.988 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=62.035 | | 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)=19.483 E(kin)=72.225 temperature=4.152 | | Etotal =71.485 grad(E)=0.733 E(BOND)=68.613 E(ANGL)=25.956 | | E(DIHE)=3.138 E(IMPR)=1.730 E(VDW )=12.903 E(ELEC)=44.998 | | E(HARM)=9.308 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=2.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20709.615 E(kin)=1671.319 temperature=96.076 | | Etotal =-22380.934 grad(E)=14.285 E(BOND)=1041.326 E(ANGL)=580.875 | | E(DIHE)=605.709 E(IMPR)=67.055 E(VDW )=1806.144 E(ELEC)=-26942.673 | | E(HARM)=395.674 E(CDIH)=3.978 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=448.832 E(kin)=207.516 temperature=11.929 | | Etotal =344.973 grad(E)=1.888 E(BOND)=95.450 E(ANGL)=79.819 | | E(DIHE)=11.042 E(IMPR)=5.707 E(VDW )=38.851 E(ELEC)=182.417 | | E(HARM)=79.277 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=2.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77877 -6.88030 5.39441 velocity [A/ps] : -0.00975 0.03010 0.03220 ang. mom. [amu A/ps] : 53731.20220 -64615.20458 89369.75335 kin. ener. [Kcal/mol] : 0.71079 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] : -19.77877 -6.88030 5.39441 velocity [A/ps] : -0.02758 -0.00325 -0.01662 ang. mom. [amu A/ps] :-195023.65575 103116.85159 49107.46481 kin. ener. [Kcal/mol] : 0.36520 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77877 -6.88030 5.39441 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19249.948 E(kin)=3508.280 temperature=201.673 | | Etotal =-22758.228 grad(E)=14.179 E(BOND)=1055.155 E(ANGL)=565.850 | | E(DIHE)=602.950 E(IMPR)=68.289 E(VDW )=1801.875 E(ELEC)=-26913.945 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=57.472 | | 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 781466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16749.826 E(kin)=3227.358 temperature=185.524 | | Etotal =-19977.184 grad(E)=22.800 E(BOND)=1725.440 E(ANGL)=1054.509 | | E(DIHE)=612.161 E(IMPR)=85.125 E(VDW )=1751.811 E(ELEC)=-26084.416 | | E(HARM)=806.604 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=67.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17776.907 E(kin)=3066.712 temperature=176.290 | | Etotal =-20843.620 grad(E)=20.337 E(BOND)=1473.104 E(ANGL)=916.183 | | E(DIHE)=609.545 E(IMPR)=76.591 E(VDW )=1798.764 E(ELEC)=-26470.314 | | E(HARM)=681.871 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=64.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=822.254 E(kin)=214.045 temperature=12.304 | | Etotal =708.818 grad(E)=1.775 E(BOND)=122.480 E(ANGL)=117.360 | | E(DIHE)=3.330 E(IMPR)=6.332 E(VDW )=62.442 E(ELEC)=311.468 | | E(HARM)=266.996 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=3.768 | | 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 781757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17003.950 E(kin)=3547.703 temperature=203.939 | | Etotal =-20551.653 grad(E)=22.199 E(BOND)=1526.351 E(ANGL)=1057.280 | | E(DIHE)=618.387 E(IMPR)=76.055 E(VDW )=1921.962 E(ELEC)=-26573.379 | | E(HARM)=747.565 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=69.211 | | 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)=-16793.516 E(kin)=3530.933 temperature=202.975 | | Etotal =-20324.449 grad(E)=21.993 E(BOND)=1606.029 E(ANGL)=1018.977 | | E(DIHE)=619.245 E(IMPR)=83.011 E(VDW )=1829.144 E(ELEC)=-26327.774 | | E(HARM)=772.207 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=67.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.244 E(kin)=129.884 temperature=7.466 | | Etotal =194.852 grad(E)=1.002 E(BOND)=86.145 E(ANGL)=68.052 | | E(DIHE)=5.010 E(IMPR)=4.941 E(VDW )=59.580 E(ELEC)=159.075 | | E(HARM)=26.467 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=4.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17285.212 E(kin)=3298.823 temperature=189.633 | | Etotal =-20584.035 grad(E)=21.165 E(BOND)=1539.566 E(ANGL)=967.580 | | E(DIHE)=614.395 E(IMPR)=79.801 E(VDW )=1813.954 E(ELEC)=-26399.044 | | E(HARM)=727.039 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=66.271 | | 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 100 steps ----------------------- | E(kin)+E(total)=766.753 E(kin)=291.921 temperature=16.781 | | Etotal =581.016 grad(E)=1.662 E(BOND)=125.014 E(ANGL)=108.829 | | E(DIHE)=6.451 E(IMPR)=6.524 E(VDW )=62.890 E(ELEC)=257.368 | | E(HARM)=195.023 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=4.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16870.284 E(kin)=3355.597 temperature=192.896 | | Etotal =-20225.881 grad(E)=22.410 E(BOND)=1638.883 E(ANGL)=1037.482 | | E(DIHE)=618.529 E(IMPR)=83.529 E(VDW )=1816.530 E(ELEC)=-26252.755 | | E(HARM)=756.153 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=67.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16975.138 E(kin)=3451.347 temperature=198.400 | | Etotal =-20426.486 grad(E)=21.722 E(BOND)=1591.121 E(ANGL)=1012.638 | | E(DIHE)=620.025 E(IMPR)=80.432 E(VDW )=1841.858 E(ELEC)=-26404.089 | | E(HARM)=759.999 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=64.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.050 E(kin)=95.498 temperature=5.490 | | Etotal =114.619 grad(E)=0.880 E(BOND)=83.055 E(ANGL)=57.147 | | E(DIHE)=1.873 E(IMPR)=1.482 E(VDW )=33.571 E(ELEC)=84.002 | | E(HARM)=6.595 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=3.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17181.854 E(kin)=3349.664 temperature=192.555 | | Etotal =-20531.518 grad(E)=21.351 E(BOND)=1556.751 E(ANGL)=982.599 | | E(DIHE)=616.272 E(IMPR)=80.011 E(VDW )=1823.256 E(ELEC)=-26400.726 | | E(HARM)=738.026 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=65.805 | | 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 150 steps ----------------------- | E(kin)+E(total)=643.564 E(kin)=254.993 temperature=14.658 | | Etotal =484.715 grad(E)=1.473 E(BOND)=115.364 E(ANGL)=97.137 | | E(DIHE)=5.996 E(IMPR)=5.403 E(VDW )=56.440 E(ELEC)=215.677 | | E(HARM)=160.037 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=4.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17041.019 E(kin)=3737.953 temperature=214.876 | | Etotal =-20778.971 grad(E)=20.044 E(BOND)=1398.485 E(ANGL)=919.601 | | E(DIHE)=613.672 E(IMPR)=76.649 E(VDW )=1820.615 E(ELEC)=-26393.030 | | E(HARM)=710.016 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=72.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16904.982 E(kin)=3516.980 temperature=202.173 | | Etotal =-20421.961 grad(E)=21.759 E(BOND)=1575.470 E(ANGL)=997.427 | | E(DIHE)=615.016 E(IMPR)=80.156 E(VDW )=1847.661 E(ELEC)=-26356.521 | | E(HARM)=743.681 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=68.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.899 E(kin)=83.700 temperature=4.812 | | Etotal =113.161 grad(E)=0.768 E(BOND)=76.631 E(ANGL)=42.061 | | E(DIHE)=2.922 E(IMPR)=3.116 E(VDW )=19.584 E(ELEC)=94.919 | | E(HARM)=9.009 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=2.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17112.636 E(kin)=3391.493 temperature=194.960 | | Etotal =-20504.129 grad(E)=21.453 E(BOND)=1561.431 E(ANGL)=986.306 | | E(DIHE)=615.958 E(IMPR)=80.047 E(VDW )=1829.357 E(ELEC)=-26389.674 | | E(HARM)=739.440 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=66.377 | | 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 200 steps ----------------------- | E(kin)+E(total)=570.682 E(kin)=236.150 temperature=13.575 | | Etotal =426.220 grad(E)=1.344 E(BOND)=107.310 E(ANGL)=86.950 | | E(DIHE)=5.422 E(IMPR)=4.932 E(VDW )=50.957 E(ELEC)=193.665 | | E(HARM)=138.691 E(CDIH)=1.981 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77885 -6.87792 5.39341 velocity [A/ps] : 0.00511 -0.03639 -0.01922 ang. mom. [amu A/ps] : -51864.31845 -93403.28649-148750.05737 kin. ener. [Kcal/mol] : 0.59977 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] : -19.77885 -6.87792 5.39341 velocity [A/ps] : 0.00558 -0.01099 0.01354 ang. mom. [amu A/ps] : 136617.90160 89664.39004 14644.28758 kin. ener. [Kcal/mol] : 0.11690 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77885 -6.87792 5.39341 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16191.834 E(kin)=5297.153 temperature=304.506 | | Etotal =-21488.987 grad(E)=19.571 E(BOND)=1398.485 E(ANGL)=919.601 | | E(DIHE)=613.672 E(IMPR)=76.649 E(VDW )=1820.615 E(ELEC)=-26393.030 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=72.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13030.424 E(kin)=4964.126 temperature=285.362 | | Etotal =-17994.550 grad(E)=27.497 E(BOND)=2343.792 E(ANGL)=1425.428 | | E(DIHE)=627.462 E(IMPR)=97.655 E(VDW )=1749.207 E(ELEC)=-25555.552 | | E(HARM)=1225.240 E(CDIH)=15.614 E(NCS )=0.000 E(NOE )=76.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14342.906 E(kin)=4695.266 temperature=269.907 | | Etotal =-19038.172 grad(E)=25.267 E(BOND)=1973.432 E(ANGL)=1286.388 | | E(DIHE)=618.757 E(IMPR)=88.956 E(VDW )=1840.777 E(ELEC)=-25949.254 | | E(HARM)=1018.910 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=75.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1058.799 E(kin)=263.834 temperature=15.166 | | Etotal =921.153 grad(E)=1.667 E(BOND)=165.033 E(ANGL)=130.248 | | E(DIHE)=6.075 E(IMPR)=7.639 E(VDW )=70.894 E(ELEC)=340.526 | | E(HARM)=413.987 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=8.259 | | 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 780754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13317.231 E(kin)=5271.298 temperature=303.020 | | Etotal =-18588.530 grad(E)=27.115 E(BOND)=2128.731 E(ANGL)=1440.331 | | E(DIHE)=626.457 E(IMPR)=96.729 E(VDW )=1872.391 E(ELEC)=-25931.199 | | E(HARM)=1102.422 E(CDIH)=8.208 E(NCS )=0.000 E(NOE )=67.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13072.445 E(kin)=5275.596 temperature=303.267 | | Etotal =-18348.041 grad(E)=26.987 E(BOND)=2155.425 E(ANGL)=1414.342 | | E(DIHE)=628.282 E(IMPR)=100.756 E(VDW )=1820.963 E(ELEC)=-25687.955 | | E(HARM)=1140.149 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=72.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.900 E(kin)=117.549 temperature=6.757 | | Etotal =196.989 grad(E)=0.711 E(BOND)=113.608 E(ANGL)=58.261 | | E(DIHE)=3.553 E(IMPR)=2.388 E(VDW )=34.744 E(ELEC)=159.059 | | E(HARM)=26.951 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=6.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13707.675 E(kin)=4985.431 temperature=286.587 | | Etotal =-18693.106 grad(E)=26.127 E(BOND)=2064.429 E(ANGL)=1350.365 | | E(DIHE)=623.519 E(IMPR)=94.856 E(VDW )=1830.870 E(ELEC)=-25818.604 | | E(HARM)=1079.529 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=73.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=986.278 E(kin)=354.836 temperature=20.398 | | Etotal =750.156 grad(E)=1.543 E(BOND)=168.380 E(ANGL)=119.467 | | E(DIHE)=6.888 E(IMPR)=8.175 E(VDW )=56.698 E(ELEC)=296.139 | | E(HARM)=299.551 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=7.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13159.493 E(kin)=5171.991 temperature=297.311 | | Etotal =-18331.485 grad(E)=27.143 E(BOND)=2077.038 E(ANGL)=1457.860 | | E(DIHE)=633.268 E(IMPR)=101.129 E(VDW )=1837.401 E(ELEC)=-25693.977 | | E(HARM)=1169.228 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=80.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13281.804 E(kin)=5189.056 temperature=298.292 | | Etotal =-18470.861 grad(E)=26.710 E(BOND)=2114.081 E(ANGL)=1397.255 | | E(DIHE)=631.546 E(IMPR)=96.246 E(VDW )=1882.110 E(ELEC)=-25815.414 | | E(HARM)=1139.478 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=75.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.314 E(kin)=92.470 temperature=5.316 | | Etotal =121.322 grad(E)=0.660 E(BOND)=110.675 E(ANGL)=52.096 | | E(DIHE)=2.855 E(IMPR)=2.662 E(VDW )=23.146 E(ELEC)=74.523 | | E(HARM)=27.289 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=7.545 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13565.718 E(kin)=5053.306 temperature=290.489 | | Etotal =-18619.024 grad(E)=26.321 E(BOND)=2080.980 E(ANGL)=1365.995 | | E(DIHE)=626.195 E(IMPR)=95.319 E(VDW )=1847.950 E(ELEC)=-25817.541 | | E(HARM)=1099.512 E(CDIH)=8.058 E(NCS )=0.000 E(NOE )=74.508 | | 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 150 steps ----------------------- | E(kin)+E(total)=830.904 E(kin)=309.844 temperature=17.811 | | Etotal =625.331 grad(E)=1.345 E(BOND)=153.402 E(ANGL)=104.442 | | E(DIHE)=6.976 E(IMPR)=6.881 E(VDW )=53.900 E(ELEC)=245.599 | | E(HARM)=246.713 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=7.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13359.314 E(kin)=5454.228 temperature=313.536 | | Etotal =-18813.541 grad(E)=25.465 E(BOND)=1993.361 E(ANGL)=1271.580 | | E(DIHE)=631.495 E(IMPR)=87.333 E(VDW )=1875.972 E(ELEC)=-25811.301 | | E(HARM)=1079.614 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=52.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13209.200 E(kin)=5258.091 temperature=302.261 | | Etotal =-18467.290 grad(E)=26.808 E(BOND)=2118.755 E(ANGL)=1390.952 | | E(DIHE)=632.487 E(IMPR)=92.839 E(VDW )=1874.441 E(ELEC)=-25792.443 | | E(HARM)=1131.064 E(CDIH)=9.293 E(NCS )=0.000 E(NOE )=75.322 | | 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)=54.948 E(kin)=90.569 temperature=5.206 | | Etotal =121.202 grad(E)=0.645 E(BOND)=105.525 E(ANGL)=50.167 | | E(DIHE)=1.627 E(IMPR)=3.777 E(VDW )=26.994 E(ELEC)=101.870 | | E(HARM)=26.972 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=7.753 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13476.589 E(kin)=5104.502 temperature=293.432 | | Etotal =-18581.091 grad(E)=26.443 E(BOND)=2090.423 E(ANGL)=1372.234 | | E(DIHE)=627.768 E(IMPR)=94.699 E(VDW )=1854.573 E(ELEC)=-25811.267 | | E(HARM)=1107.400 E(CDIH)=8.367 E(NCS )=0.000 E(NOE )=74.711 | | 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 200 steps ----------------------- | E(kin)+E(total)=736.470 E(kin)=286.210 temperature=16.453 | | Etotal =548.879 grad(E)=1.227 E(BOND)=143.877 E(ANGL)=94.483 | | E(DIHE)=6.677 E(IMPR)=6.343 E(VDW )=49.926 E(ELEC)=218.979 | | E(HARM)=214.520 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=7.681 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77551 -6.87947 5.39335 velocity [A/ps] : 0.02456 -0.00740 0.01117 ang. mom. [amu A/ps] : -23218.87211 24033.28361 46461.04849 kin. ener. [Kcal/mol] : 0.27294 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] : -19.77551 -6.87947 5.39335 velocity [A/ps] : -0.03900 0.04931 -0.04897 ang. mom. [amu A/ps] : 219279.80230 56114.87975 -58774.78680 kin. ener. [Kcal/mol] : 2.21427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77551 -6.87947 5.39335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12942.689 E(kin)=6950.467 temperature=399.547 | | Etotal =-19893.156 grad(E)=24.951 E(BOND)=1993.361 E(ANGL)=1271.580 | | E(DIHE)=631.495 E(IMPR)=87.333 E(VDW )=1875.972 E(ELEC)=-25811.301 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=52.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9210.533 E(kin)=6672.033 temperature=383.541 | | Etotal =-15882.566 grad(E)=32.570 E(BOND)=2917.650 E(ANGL)=1921.433 | | E(DIHE)=645.649 E(IMPR)=111.292 E(VDW )=1652.169 E(ELEC)=-24860.337 | | E(HARM)=1631.956 E(CDIH)=20.689 E(NCS )=0.000 E(NOE )=76.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10772.490 E(kin)=6343.201 temperature=364.638 | | Etotal =-17115.690 grad(E)=29.950 E(BOND)=2512.096 E(ANGL)=1700.423 | | E(DIHE)=641.682 E(IMPR)=98.320 E(VDW )=1847.685 E(ELEC)=-25335.426 | | E(HARM)=1332.575 E(CDIH)=10.423 E(NCS )=0.000 E(NOE )=76.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1252.615 E(kin)=314.419 temperature=18.074 | | Etotal =1098.335 grad(E)=1.697 E(BOND)=180.833 E(ANGL)=168.603 | | E(DIHE)=4.465 E(IMPR)=8.254 E(VDW )=122.808 E(ELEC)=373.683 | | E(HARM)=554.972 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=9.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9516.212 E(kin)=7078.322 temperature=406.897 | | Etotal =-16594.534 grad(E)=31.716 E(BOND)=2716.841 E(ANGL)=1851.547 | | E(DIHE)=643.271 E(IMPR)=110.812 E(VDW )=1919.133 E(ELEC)=-25365.114 | | E(HARM)=1442.853 E(CDIH)=9.400 E(NCS )=0.000 E(NOE )=76.723 | | 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)=-9272.326 E(kin)=7019.119 temperature=403.493 | | Etotal =-16291.446 grad(E)=31.652 E(BOND)=2742.202 E(ANGL)=1848.541 | | E(DIHE)=647.029 E(IMPR)=110.896 E(VDW )=1785.797 E(ELEC)=-24979.447 | | E(HARM)=1465.185 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=76.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.138 E(kin)=130.574 temperature=7.506 | | Etotal =208.771 grad(E)=0.805 E(BOND)=120.594 E(ANGL)=77.032 | | E(DIHE)=3.728 E(IMPR)=1.787 E(VDW )=77.909 E(ELEC)=197.839 | | E(HARM)=50.832 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=6.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10022.408 E(kin)=6681.160 temperature=384.066 | | Etotal =-16703.568 grad(E)=30.801 E(BOND)=2627.149 E(ANGL)=1774.482 | | E(DIHE)=644.356 E(IMPR)=104.608 E(VDW )=1816.741 E(ELEC)=-25157.437 | | E(HARM)=1398.880 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=76.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1164.709 E(kin)=414.935 temperature=23.852 | | Etotal =891.519 grad(E)=1.577 E(BOND)=191.987 E(ANGL)=150.549 | | E(DIHE)=4.906 E(IMPR)=8.672 E(VDW )=107.393 E(ELEC)=347.951 | | E(HARM)=399.607 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=8.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9439.958 E(kin)=6772.273 temperature=389.303 | | Etotal =-16212.231 grad(E)=31.776 E(BOND)=2733.441 E(ANGL)=1852.465 | | E(DIHE)=643.319 E(IMPR)=106.056 E(VDW )=1869.449 E(ELEC)=-25045.480 | | E(HARM)=1535.442 E(CDIH)=12.967 E(NCS )=0.000 E(NOE )=80.109 | | 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)=-9556.969 E(kin)=6937.073 temperature=398.777 | | Etotal =-16494.043 grad(E)=31.301 E(BOND)=2692.498 E(ANGL)=1813.118 | | E(DIHE)=642.298 E(IMPR)=110.033 E(VDW )=1889.666 E(ELEC)=-25221.158 | | E(HARM)=1490.270 E(CDIH)=12.610 E(NCS )=0.000 E(NOE )=76.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.920 E(kin)=113.094 temperature=6.501 | | Etotal =131.984 grad(E)=0.746 E(BOND)=109.181 E(ANGL)=59.392 | | E(DIHE)=2.771 E(IMPR)=3.140 E(VDW )=26.722 E(ELEC)=92.185 | | E(HARM)=23.708 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=6.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9867.262 E(kin)=6766.464 temperature=388.970 | | Etotal =-16633.726 grad(E)=30.968 E(BOND)=2648.932 E(ANGL)=1787.360 | | E(DIHE)=643.670 E(IMPR)=106.416 E(VDW )=1841.049 E(ELEC)=-25178.677 | | E(HARM)=1429.343 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=76.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=976.309 E(kin)=365.510 temperature=21.011 | | Etotal =738.535 grad(E)=1.378 E(BOND)=171.742 E(ANGL)=128.909 | | E(DIHE)=4.421 E(IMPR)=7.743 E(VDW )=95.439 E(ELEC)=290.600 | | E(HARM)=329.394 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=7.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9604.251 E(kin)=7306.125 temperature=419.992 | | Etotal =-16910.376 grad(E)=30.047 E(BOND)=2463.118 E(ANGL)=1700.529 | | E(DIHE)=631.820 E(IMPR)=95.630 E(VDW )=1863.576 E(ELEC)=-25130.666 | | E(HARM)=1371.592 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=85.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9445.546 E(kin)=6998.547 temperature=402.311 | | Etotal =-16444.094 grad(E)=31.404 E(BOND)=2694.306 E(ANGL)=1820.529 | | E(DIHE)=634.905 E(IMPR)=104.048 E(VDW )=1856.820 E(ELEC)=-25141.364 | | E(HARM)=1493.234 E(CDIH)=12.492 E(NCS )=0.000 E(NOE )=80.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.774 E(kin)=94.067 temperature=5.407 | | Etotal =132.451 grad(E)=0.573 E(BOND)=111.941 E(ANGL)=54.775 | | E(DIHE)=2.803 E(IMPR)=4.253 E(VDW )=22.587 E(ELEC)=84.380 | | E(HARM)=48.227 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=3.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9761.833 E(kin)=6824.485 temperature=392.305 | | Etotal =-16586.318 grad(E)=31.077 E(BOND)=2660.275 E(ANGL)=1795.653 | | E(DIHE)=641.479 E(IMPR)=105.824 E(VDW )=1844.992 E(ELEC)=-25169.349 | | E(HARM)=1445.316 E(CDIH)=11.934 E(NCS )=0.000 E(NOE )=77.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=865.502 E(kin)=335.425 temperature=19.282 | | Etotal =648.231 grad(E)=1.242 E(BOND)=160.125 E(ANGL)=115.843 | | E(DIHE)=5.570 E(IMPR)=7.109 E(VDW )=83.700 E(ELEC)=255.690 | | E(HARM)=287.614 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=7.056 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77713 -6.87994 5.39608 velocity [A/ps] : -0.03494 0.01364 0.00786 ang. mom. [amu A/ps] : -24064.57398 6769.02503 91608.85275 kin. ener. [Kcal/mol] : 0.51217 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] : -19.77713 -6.87994 5.39608 velocity [A/ps] : -0.02164 0.03811 0.01538 ang. mom. [amu A/ps] : -24076.99286-192048.15615-275598.91218 kin. ener. [Kcal/mol] : 0.75209 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77713 -6.87994 5.39608 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9705.387 E(kin)=8576.581 temperature=493.024 | | Etotal =-18281.968 grad(E)=29.532 E(BOND)=2463.118 E(ANGL)=1700.529 | | E(DIHE)=631.820 E(IMPR)=95.630 E(VDW )=1863.576 E(ELEC)=-25130.666 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=85.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5412.595 E(kin)=8351.147 temperature=480.065 | | Etotal =-13763.742 grad(E)=35.981 E(BOND)=3312.677 E(ANGL)=2255.261 | | E(DIHE)=643.673 E(IMPR)=124.538 E(VDW )=1694.806 E(ELEC)=-24032.129 | | E(HARM)=2130.009 E(CDIH)=11.548 E(NCS )=0.000 E(NOE )=95.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7311.106 E(kin)=7987.339 temperature=459.151 | | Etotal =-15298.445 grad(E)=33.582 E(BOND)=2976.511 E(ANGL)=2068.237 | | E(DIHE)=638.458 E(IMPR)=108.728 E(VDW )=1848.682 E(ELEC)=-24630.938 | | E(HARM)=1597.889 E(CDIH)=12.968 E(NCS )=0.000 E(NOE )=81.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1419.391 E(kin)=298.379 temperature=17.152 | | Etotal =1288.058 grad(E)=1.581 E(BOND)=201.847 E(ANGL)=157.682 | | E(DIHE)=4.711 E(IMPR)=9.434 E(VDW )=145.957 E(ELEC)=424.601 | | E(HARM)=681.600 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=8.316 | | 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 780297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5672.532 E(kin)=8740.602 temperature=502.453 | | Etotal =-14413.135 grad(E)=35.574 E(BOND)=3247.832 E(ANGL)=2372.817 | | E(DIHE)=644.434 E(IMPR)=128.481 E(VDW )=1865.673 E(ELEC)=-24553.706 | | E(HARM)=1777.560 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=89.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5396.116 E(kin)=8752.405 temperature=503.131 | | Etotal =-14148.521 grad(E)=35.570 E(BOND)=3257.676 E(ANGL)=2280.630 | | E(DIHE)=650.433 E(IMPR)=127.043 E(VDW )=1750.198 E(ELEC)=-24178.073 | | E(HARM)=1866.696 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=82.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.207 E(kin)=134.218 temperature=7.716 | | Etotal =233.040 grad(E)=0.605 E(BOND)=101.544 E(ANGL)=60.421 | | E(DIHE)=4.702 E(IMPR)=1.850 E(VDW )=54.191 E(ELEC)=158.933 | | E(HARM)=118.820 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=7.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6353.611 E(kin)=8369.872 temperature=481.141 | | Etotal =-14723.483 grad(E)=34.576 E(BOND)=3117.094 E(ANGL)=2174.433 | | E(DIHE)=644.446 E(IMPR)=117.885 E(VDW )=1799.440 E(ELEC)=-24404.506 | | E(HARM)=1732.293 E(CDIH)=13.610 E(NCS )=0.000 E(NOE )=81.822 | | 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 100 steps ----------------------- | E(kin)+E(total)=1391.865 E(kin)=447.050 temperature=25.699 | | Etotal =1089.624 grad(E)=1.556 E(BOND)=212.814 E(ANGL)=159.796 | | E(DIHE)=7.616 E(IMPR)=11.405 E(VDW )=120.602 E(ELEC)=392.485 | | E(HARM)=507.359 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=7.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5683.064 E(kin)=8615.872 temperature=495.283 | | Etotal =-14298.936 grad(E)=35.519 E(BOND)=3264.087 E(ANGL)=2286.320 | | E(DIHE)=648.608 E(IMPR)=129.329 E(VDW )=1900.992 E(ELEC)=-24519.883 | | E(HARM)=1891.836 E(CDIH)=16.467 E(NCS )=0.000 E(NOE )=83.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5719.631 E(kin)=8694.948 temperature=499.828 | | Etotal =-14414.579 grad(E)=35.238 E(BOND)=3209.254 E(ANGL)=2249.000 | | E(DIHE)=647.570 E(IMPR)=118.754 E(VDW )=1864.060 E(ELEC)=-24454.015 | | E(HARM)=1851.748 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=86.787 | | 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)=36.577 E(kin)=83.144 temperature=4.780 | | Etotal =89.310 grad(E)=0.506 E(BOND)=78.071 E(ANGL)=67.599 | | E(DIHE)=4.117 E(IMPR)=5.577 E(VDW )=48.129 E(ELEC)=80.408 | | E(HARM)=30.658 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=4.385 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6142.284 E(kin)=8478.231 temperature=487.370 | | Etotal =-14620.515 grad(E)=34.797 E(BOND)=3147.814 E(ANGL)=2199.289 | | E(DIHE)=645.487 E(IMPR)=118.175 E(VDW )=1820.980 E(ELEC)=-24421.009 | | E(HARM)=1772.111 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=83.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1175.283 E(kin)=398.778 temperature=22.924 | | Etotal =902.986 grad(E)=1.340 E(BOND)=184.696 E(ANGL)=140.649 | | E(DIHE)=6.818 E(IMPR)=9.862 E(VDW )=106.755 E(ELEC)=324.648 | | E(HARM)=418.441 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=7.298 | | 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 780317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5852.658 E(kin)=9046.024 temperature=520.010 | | Etotal =-14898.682 grad(E)=33.506 E(BOND)=2920.077 E(ANGL)=2164.492 | | E(DIHE)=661.344 E(IMPR)=114.802 E(VDW )=1787.261 E(ELEC)=-24344.776 | | E(HARM)=1692.408 E(CDIH)=15.294 E(NCS )=0.000 E(NOE )=90.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5717.699 E(kin)=8735.850 temperature=502.180 | | Etotal =-14453.549 grad(E)=35.142 E(BOND)=3186.519 E(ANGL)=2237.859 | | E(DIHE)=658.210 E(IMPR)=123.360 E(VDW )=1817.071 E(ELEC)=-24443.903 | | E(HARM)=1869.955 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=83.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.129 E(kin)=98.106 temperature=5.640 | | Etotal =125.176 grad(E)=0.663 E(BOND)=98.838 E(ANGL)=68.615 | | E(DIHE)=2.893 E(IMPR)=5.191 E(VDW )=38.394 E(ELEC)=69.448 | | E(HARM)=80.964 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=5.625 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6036.138 E(kin)=8542.635 temperature=491.073 | | Etotal =-14578.773 grad(E)=34.883 E(BOND)=3157.490 E(ANGL)=2208.931 | | E(DIHE)=648.668 E(IMPR)=119.471 E(VDW )=1820.003 E(ELEC)=-24426.732 | | E(HARM)=1796.572 E(CDIH)=13.245 E(NCS )=0.000 E(NOE )=83.579 | | 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)=1034.553 E(kin)=366.221 temperature=21.052 | | Etotal =787.834 grad(E)=1.216 E(BOND)=168.248 E(ANGL)=127.642 | | E(DIHE)=8.204 E(IMPR)=9.204 E(VDW )=94.440 E(ELEC)=283.463 | | E(HARM)=367.088 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=6.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : -0.03157 -0.00176 0.01668 ang. mom. [amu A/ps] : -23578.88880 -83131.62919 -70262.91369 kin. ener. [Kcal/mol] : 0.44563 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : -0.00215 -0.04399 0.06437 ang. mom. [amu A/ps] :-130896.37382 -55680.82225 86855.92482 kin. ener. [Kcal/mol] : 2.12103 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/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 14914 exclusions, 5043 interactions(1-4) and 9871 GB exclusions NBONDS: found 779766 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)=-6664.957 E(kin)=8603.445 temperature=494.568 | | Etotal =-15268.402 grad(E)=33.029 E(BOND)=2920.077 E(ANGL)=2164.492 | | E(DIHE)=1984.032 E(IMPR)=114.802 E(VDW )=1787.261 E(ELEC)=-24344.776 | | E(HARM)=0.000 E(CDIH)=15.294 E(NCS )=0.000 E(NOE )=90.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5200.163 E(kin)=8470.473 temperature=486.924 | | Etotal =-13670.636 grad(E)=34.773 E(BOND)=3087.650 E(ANGL)=2518.729 | | E(DIHE)=1816.745 E(IMPR)=153.051 E(VDW )=1395.424 E(ELEC)=-22772.833 | | E(HARM)=0.000 E(CDIH)=17.629 E(NCS )=0.000 E(NOE )=112.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5941.048 E(kin)=8513.905 temperature=489.421 | | Etotal =-14454.953 grad(E)=33.964 E(BOND)=3094.013 E(ANGL)=2330.411 | | E(DIHE)=1860.679 E(IMPR)=143.041 E(VDW )=1752.684 E(ELEC)=-23742.210 | | E(HARM)=0.000 E(CDIH)=15.956 E(NCS )=0.000 E(NOE )=90.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=431.594 E(kin)=81.879 temperature=4.707 | | Etotal =445.712 grad(E)=0.462 E(BOND)=98.381 E(ANGL)=98.129 | | E(DIHE)=45.666 E(IMPR)=9.341 E(VDW )=175.696 E(ELEC)=517.669 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=9.066 | | 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 777343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4438.474 E(kin)=8584.884 temperature=493.501 | | Etotal =-13023.358 grad(E)=35.496 E(BOND)=3152.556 E(ANGL)=2615.724 | | E(DIHE)=1854.730 E(IMPR)=173.831 E(VDW )=768.883 E(ELEC)=-21712.996 | | E(HARM)=0.000 E(CDIH)=16.745 E(NCS )=0.000 E(NOE )=107.170 | | 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)=-4803.232 E(kin)=8609.921 temperature=494.941 | | Etotal =-13413.153 grad(E)=34.904 E(BOND)=3178.050 E(ANGL)=2503.613 | | E(DIHE)=1838.053 E(IMPR)=164.949 E(VDW )=958.095 E(ELEC)=-22170.425 | | E(HARM)=0.000 E(CDIH)=14.127 E(NCS )=0.000 E(NOE )=100.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=213.829 E(kin)=60.026 temperature=3.451 | | Etotal =224.466 grad(E)=0.274 E(BOND)=87.738 E(ANGL)=42.331 | | E(DIHE)=16.322 E(IMPR)=11.528 E(VDW )=160.609 E(ELEC)=311.082 | | E(HARM)=0.000 E(CDIH)=3.912 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5372.140 E(kin)=8561.913 temperature=492.181 | | Etotal =-13934.053 grad(E)=34.434 E(BOND)=3136.031 E(ANGL)=2417.012 | | E(DIHE)=1849.366 E(IMPR)=153.995 E(VDW )=1355.390 E(ELEC)=-22956.318 | | E(HARM)=0.000 E(CDIH)=15.042 E(NCS )=0.000 E(NOE )=95.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=663.064 E(kin)=86.362 temperature=4.964 | | Etotal =629.173 grad(E)=0.604 E(BOND)=102.244 E(ANGL)=114.936 | | E(DIHE)=36.109 E(IMPR)=15.168 E(VDW )=431.480 E(ELEC)=894.429 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=10.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4008.794 E(kin)=8687.748 temperature=499.414 | | Etotal =-12696.541 grad(E)=35.631 E(BOND)=3232.163 E(ANGL)=2597.506 | | E(DIHE)=1882.478 E(IMPR)=174.263 E(VDW )=562.516 E(ELEC)=-21263.578 | | E(HARM)=0.000 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=106.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4150.349 E(kin)=8647.402 temperature=497.095 | | Etotal =-12797.752 grad(E)=35.499 E(BOND)=3245.048 E(ANGL)=2619.715 | | E(DIHE)=1869.720 E(IMPR)=177.589 E(VDW )=631.132 E(ELEC)=-21453.072 | | E(HARM)=0.000 E(CDIH)=16.811 E(NCS )=0.000 E(NOE )=95.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.610 E(kin)=71.106 temperature=4.088 | | Etotal =107.502 grad(E)=0.264 E(BOND)=102.515 E(ANGL)=37.628 | | E(DIHE)=11.496 E(IMPR)=3.296 E(VDW )=57.405 E(ELEC)=143.371 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=9.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4964.877 E(kin)=8590.409 temperature=493.819 | | Etotal =-13555.286 grad(E)=34.789 E(BOND)=3172.370 E(ANGL)=2484.580 | | E(DIHE)=1856.151 E(IMPR)=161.860 E(VDW )=1113.970 E(ELEC)=-22455.236 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=95.387 | | 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 150 steps ----------------------- | E(kin)+E(total)=793.523 E(kin)=91.004 temperature=5.231 | | Etotal =744.773 grad(E)=0.720 E(BOND)=114.514 E(ANGL)=135.682 | | E(DIHE)=31.707 E(IMPR)=16.754 E(VDW )=491.713 E(ELEC)=1020.957 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=10.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3943.694 E(kin)=8651.244 temperature=497.316 | | Etotal =-12594.939 grad(E)=35.868 E(BOND)=3266.215 E(ANGL)=2654.435 | | E(DIHE)=1854.364 E(IMPR)=177.853 E(VDW )=706.292 E(ELEC)=-21369.617 | | E(HARM)=0.000 E(CDIH)=24.181 E(NCS )=0.000 E(NOE )=91.338 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3966.495 E(kin)=8690.771 temperature=499.588 | | Etotal =-12657.266 grad(E)=35.706 E(BOND)=3276.934 E(ANGL)=2638.457 | | E(DIHE)=1868.785 E(IMPR)=180.150 E(VDW )=636.612 E(ELEC)=-21371.720 | | E(HARM)=0.000 E(CDIH)=19.030 E(NCS )=0.000 E(NOE )=94.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.581 E(kin)=55.479 temperature=3.189 | | Etotal =58.403 grad(E)=0.212 E(BOND)=76.403 E(ANGL)=49.436 | | E(DIHE)=13.492 E(IMPR)=5.649 E(VDW )=46.553 E(ELEC)=42.675 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=10.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4715.281 E(kin)=8615.500 temperature=495.261 | | Etotal =-13330.781 grad(E)=35.018 E(BOND)=3198.511 E(ANGL)=2523.049 | | E(DIHE)=1859.309 E(IMPR)=166.432 E(VDW )=994.631 E(ELEC)=-22184.357 | | E(HARM)=0.000 E(CDIH)=16.481 E(NCS )=0.000 E(NOE )=95.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=812.036 E(kin)=94.177 temperature=5.414 | | Etotal =753.708 grad(E)=0.747 E(BOND)=115.518 E(ANGL)=137.324 | | E(DIHE)=28.800 E(IMPR)=16.770 E(VDW )=473.924 E(ELEC)=1001.172 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=10.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3965.839 E(kin)=8753.458 temperature=503.192 | | Etotal =-12719.297 grad(E)=35.247 E(BOND)=3193.961 E(ANGL)=2634.696 | | E(DIHE)=1857.877 E(IMPR)=170.440 E(VDW )=519.832 E(ELEC)=-21185.106 | | E(HARM)=0.000 E(CDIH)=12.397 E(NCS )=0.000 E(NOE )=76.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3923.698 E(kin)=8701.160 temperature=500.185 | | Etotal =-12624.858 grad(E)=35.698 E(BOND)=3269.911 E(ANGL)=2636.149 | | E(DIHE)=1859.634 E(IMPR)=178.207 E(VDW )=656.586 E(ELEC)=-21335.069 | | E(HARM)=0.000 E(CDIH)=18.296 E(NCS )=0.000 E(NOE )=91.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.171 E(kin)=62.168 temperature=3.574 | | Etotal =68.691 grad(E)=0.217 E(BOND)=74.748 E(ANGL)=39.454 | | E(DIHE)=16.642 E(IMPR)=6.681 E(VDW )=79.115 E(ELEC)=108.467 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=10.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4556.965 E(kin)=8632.632 temperature=496.246 | | Etotal =-13189.596 grad(E)=35.154 E(BOND)=3212.791 E(ANGL)=2545.669 | | E(DIHE)=1859.374 E(IMPR)=168.787 E(VDW )=927.022 E(ELEC)=-22014.499 | | E(HARM)=0.000 E(CDIH)=16.844 E(NCS )=0.000 E(NOE )=94.415 | | 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 250 steps ----------------------- | E(kin)+E(total)=792.499 E(kin)=95.092 temperature=5.466 | | Etotal =731.530 grad(E)=0.728 E(BOND)=112.288 E(ANGL)=132.077 | | E(DIHE)=26.814 E(IMPR)=16.003 E(VDW )=446.339 E(ELEC)=958.977 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=10.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3761.111 E(kin)=8587.599 temperature=493.657 | | Etotal =-12348.710 grad(E)=36.225 E(BOND)=3351.801 E(ANGL)=2642.541 | | E(DIHE)=1847.163 E(IMPR)=192.038 E(VDW )=606.731 E(ELEC)=-21101.336 | | E(HARM)=0.000 E(CDIH)=24.526 E(NCS )=0.000 E(NOE )=87.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3840.449 E(kin)=8670.566 temperature=498.427 | | Etotal =-12511.015 grad(E)=35.838 E(BOND)=3284.715 E(ANGL)=2632.701 | | E(DIHE)=1866.631 E(IMPR)=183.053 E(VDW )=557.310 E(ELEC)=-21147.862 | | E(HARM)=0.000 E(CDIH)=19.680 E(NCS )=0.000 E(NOE )=92.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.942 E(kin)=57.020 temperature=3.278 | | Etotal =75.495 grad(E)=0.279 E(BOND)=77.301 E(ANGL)=45.513 | | E(DIHE)=10.400 E(IMPR)=8.337 E(VDW )=15.513 E(ELEC)=76.721 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=8.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4437.545 E(kin)=8638.954 temperature=496.609 | | Etotal =-13076.499 grad(E)=35.268 E(BOND)=3224.779 E(ANGL)=2560.174 | | E(DIHE)=1860.584 E(IMPR)=171.165 E(VDW )=865.403 E(ELEC)=-21870.060 | | E(HARM)=0.000 E(CDIH)=17.317 E(NCS )=0.000 E(NOE )=94.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=771.585 E(kin)=90.979 temperature=5.230 | | Etotal =714.739 grad(E)=0.721 E(BOND)=110.552 E(ANGL)=126.231 | | E(DIHE)=24.990 E(IMPR)=15.914 E(VDW )=430.163 E(ELEC)=933.627 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=10.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3753.575 E(kin)=8700.451 temperature=500.145 | | Etotal =-12454.026 grad(E)=35.773 E(BOND)=3251.398 E(ANGL)=2731.612 | | E(DIHE)=1847.959 E(IMPR)=192.331 E(VDW )=527.259 E(ELEC)=-21113.331 | | E(HARM)=0.000 E(CDIH)=22.473 E(NCS )=0.000 E(NOE )=86.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3737.595 E(kin)=8697.922 temperature=499.999 | | Etotal =-12435.517 grad(E)=35.960 E(BOND)=3292.171 E(ANGL)=2652.608 | | E(DIHE)=1854.387 E(IMPR)=191.112 E(VDW )=586.079 E(ELEC)=-21126.168 | | E(HARM)=0.000 E(CDIH)=19.126 E(NCS )=0.000 E(NOE )=95.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.465 E(kin)=52.568 temperature=3.022 | | Etotal =59.815 grad(E)=0.247 E(BOND)=77.426 E(ANGL)=47.509 | | E(DIHE)=6.563 E(IMPR)=7.398 E(VDW )=46.808 E(ELEC)=83.772 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=7.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4337.552 E(kin)=8647.378 temperature=497.094 | | Etotal =-12984.931 grad(E)=35.367 E(BOND)=3234.406 E(ANGL)=2573.379 | | E(DIHE)=1859.699 E(IMPR)=174.014 E(VDW )=825.500 E(ELEC)=-21763.790 | | E(HARM)=0.000 E(CDIH)=17.575 E(NCS )=0.000 E(NOE )=94.286 | | 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 350 steps ----------------------- | E(kin)+E(total)=755.285 E(kin)=88.967 temperature=5.114 | | Etotal =699.066 grad(E)=0.716 E(BOND)=109.033 E(ANGL)=122.583 | | E(DIHE)=23.369 E(IMPR)=16.542 E(VDW )=410.454 E(ELEC)=903.271 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=9.715 | | 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 742835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3793.870 E(kin)=8604.946 temperature=494.655 | | Etotal =-12398.816 grad(E)=36.031 E(BOND)=3373.845 E(ANGL)=2687.002 | | E(DIHE)=1832.660 E(IMPR)=184.417 E(VDW )=668.294 E(ELEC)=-21269.678 | | E(HARM)=0.000 E(CDIH)=20.457 E(NCS )=0.000 E(NOE )=104.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3790.208 E(kin)=8702.408 temperature=500.257 | | Etotal =-12492.615 grad(E)=35.840 E(BOND)=3262.401 E(ANGL)=2631.921 | | E(DIHE)=1839.580 E(IMPR)=181.953 E(VDW )=569.372 E(ELEC)=-21094.537 | | E(HARM)=0.000 E(CDIH)=20.408 E(NCS )=0.000 E(NOE )=96.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.795 E(kin)=54.205 temperature=3.116 | | Etotal =56.746 grad(E)=0.289 E(BOND)=79.564 E(ANGL)=43.500 | | E(DIHE)=8.901 E(IMPR)=8.560 E(VDW )=45.244 E(ELEC)=60.720 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=7.946 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4269.134 E(kin)=8654.257 temperature=497.489 | | Etotal =-12923.391 grad(E)=35.426 E(BOND)=3237.905 E(ANGL)=2580.697 | | E(DIHE)=1857.184 E(IMPR)=175.007 E(VDW )=793.484 E(ELEC)=-21680.133 | | E(HARM)=0.000 E(CDIH)=17.929 E(NCS )=0.000 E(NOE )=94.536 | | 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 400 steps ----------------------- | E(kin)+E(total)=729.397 E(kin)=87.317 temperature=5.019 | | Etotal =674.180 grad(E)=0.695 E(BOND)=106.204 E(ANGL)=117.301 | | E(DIHE)=23.066 E(IMPR)=15.983 E(VDW )=393.503 E(ELEC)=873.705 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=9.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3834.170 E(kin)=8651.199 temperature=497.313 | | Etotal =-12485.369 grad(E)=36.056 E(BOND)=3332.252 E(ANGL)=2611.037 | | E(DIHE)=1863.033 E(IMPR)=180.537 E(VDW )=573.053 E(ELEC)=-21146.220 | | E(HARM)=0.000 E(CDIH)=15.154 E(NCS )=0.000 E(NOE )=85.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3844.056 E(kin)=8704.375 temperature=500.370 | | Etotal =-12548.431 grad(E)=35.762 E(BOND)=3261.041 E(ANGL)=2626.891 | | E(DIHE)=1849.341 E(IMPR)=188.651 E(VDW )=607.075 E(ELEC)=-21195.916 | | E(HARM)=0.000 E(CDIH)=22.622 E(NCS )=0.000 E(NOE )=91.863 | | 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)=51.612 E(kin)=60.611 temperature=3.484 | | Etotal =72.430 grad(E)=0.285 E(BOND)=95.012 E(ANGL)=29.739 | | E(DIHE)=11.447 E(IMPR)=7.115 E(VDW )=49.416 E(ELEC)=79.151 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=10.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4221.903 E(kin)=8659.825 temperature=497.809 | | Etotal =-12881.729 grad(E)=35.464 E(BOND)=3240.476 E(ANGL)=2585.830 | | E(DIHE)=1856.312 E(IMPR)=176.523 E(VDW )=772.772 E(ELEC)=-21626.331 | | E(HARM)=0.000 E(CDIH)=18.451 E(NCS )=0.000 E(NOE )=94.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=700.748 E(kin)=86.217 temperature=4.956 | | Etotal =646.905 grad(E)=0.671 E(BOND)=105.270 E(ANGL)=111.981 | | E(DIHE)=22.216 E(IMPR)=15.846 E(VDW )=375.956 E(ELEC)=838.091 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=9.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3629.208 E(kin)=8575.496 temperature=492.962 | | Etotal =-12204.705 grad(E)=36.273 E(BOND)=3362.664 E(ANGL)=2682.540 | | E(DIHE)=1876.287 E(IMPR)=177.650 E(VDW )=592.010 E(ELEC)=-21020.557 | | E(HARM)=0.000 E(CDIH)=15.147 E(NCS )=0.000 E(NOE )=109.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3753.468 E(kin)=8671.794 temperature=498.497 | | Etotal =-12425.262 grad(E)=35.785 E(BOND)=3257.781 E(ANGL)=2623.145 | | E(DIHE)=1869.288 E(IMPR)=184.466 E(VDW )=608.649 E(ELEC)=-21086.004 | | E(HARM)=0.000 E(CDIH)=19.500 E(NCS )=0.000 E(NOE )=97.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.078 E(kin)=47.028 temperature=2.703 | | Etotal =86.229 grad(E)=0.280 E(BOND)=69.823 E(ANGL)=46.261 | | E(DIHE)=9.847 E(IMPR)=5.345 E(VDW )=24.085 E(ELEC)=68.269 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=11.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4175.060 E(kin)=8661.022 temperature=497.878 | | Etotal =-12836.082 grad(E)=35.496 E(BOND)=3242.207 E(ANGL)=2589.561 | | E(DIHE)=1857.610 E(IMPR)=177.317 E(VDW )=756.359 E(ELEC)=-21572.298 | | E(HARM)=0.000 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=94.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=679.763 E(kin)=83.211 temperature=4.783 | | Etotal =629.391 grad(E)=0.649 E(BOND)=102.412 E(ANGL)=107.820 | | E(DIHE)=21.658 E(IMPR)=15.314 E(VDW )=360.126 E(ELEC)=811.726 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=9.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3595.852 E(kin)=8675.433 temperature=498.706 | | Etotal =-12271.286 grad(E)=36.062 E(BOND)=3329.476 E(ANGL)=2637.256 | | E(DIHE)=1838.848 E(IMPR)=177.348 E(VDW )=622.959 E(ELEC)=-21008.103 | | E(HARM)=0.000 E(CDIH)=21.663 E(NCS )=0.000 E(NOE )=109.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3648.653 E(kin)=8696.506 temperature=499.918 | | Etotal =-12345.159 grad(E)=35.850 E(BOND)=3275.312 E(ANGL)=2640.004 | | E(DIHE)=1854.007 E(IMPR)=188.838 E(VDW )=600.497 E(ELEC)=-21027.297 | | E(HARM)=0.000 E(CDIH)=21.790 E(NCS )=0.000 E(NOE )=101.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.969 E(kin)=55.491 temperature=3.190 | | Etotal =61.136 grad(E)=0.282 E(BOND)=77.827 E(ANGL)=47.810 | | E(DIHE)=14.799 E(IMPR)=5.090 E(VDW )=31.537 E(ELEC)=69.655 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=7.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4127.205 E(kin)=8664.248 temperature=498.064 | | Etotal =-12791.453 grad(E)=35.528 E(BOND)=3245.216 E(ANGL)=2594.147 | | E(DIHE)=1857.282 E(IMPR)=178.364 E(VDW )=742.190 E(ELEC)=-21522.753 | | E(HARM)=0.000 E(CDIH)=18.850 E(NCS )=0.000 E(NOE )=95.250 | | 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 550 steps ----------------------- | E(kin)+E(total)=665.627 E(kin)=81.723 temperature=4.698 | | Etotal =616.748 grad(E)=0.633 E(BOND)=100.876 E(ANGL)=104.816 | | E(DIHE)=21.152 E(IMPR)=15.051 E(VDW )=346.409 E(ELEC)=789.929 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=9.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3632.312 E(kin)=8705.239 temperature=500.420 | | Etotal =-12337.551 grad(E)=35.825 E(BOND)=3328.722 E(ANGL)=2595.250 | | E(DIHE)=1843.320 E(IMPR)=175.040 E(VDW )=666.651 E(ELEC)=-21069.260 | | E(HARM)=0.000 E(CDIH)=16.934 E(NCS )=0.000 E(NOE )=105.792 | | 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)=-3577.562 E(kin)=8702.436 temperature=500.259 | | Etotal =-12279.997 grad(E)=35.863 E(BOND)=3277.883 E(ANGL)=2627.248 | | E(DIHE)=1845.446 E(IMPR)=176.624 E(VDW )=599.882 E(ELEC)=-20914.913 | | E(HARM)=0.000 E(CDIH)=18.612 E(NCS )=0.000 E(NOE )=89.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.087 E(kin)=51.877 temperature=2.982 | | Etotal =61.573 grad(E)=0.256 E(BOND)=79.999 E(ANGL)=47.655 | | E(DIHE)=6.656 E(IMPR)=5.709 E(VDW )=48.869 E(ELEC)=73.795 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=10.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4081.401 E(kin)=8667.430 temperature=498.246 | | Etotal =-12748.832 grad(E)=35.556 E(BOND)=3247.938 E(ANGL)=2596.905 | | E(DIHE)=1856.296 E(IMPR)=178.219 E(VDW )=730.331 E(ELEC)=-21472.099 | | E(HARM)=0.000 E(CDIH)=18.830 E(NCS )=0.000 E(NOE )=94.748 | | 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 600 steps ----------------------- | E(kin)+E(total)=655.215 E(kin)=80.360 temperature=4.620 | | Etotal =607.436 grad(E)=0.618 E(BOND)=99.713 E(ANGL)=101.704 | | E(DIHE)=20.604 E(IMPR)=14.512 E(VDW )=334.283 E(ELEC)=775.026 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=10.066 | | 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 739804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3593.445 E(kin)=8747.870 temperature=502.871 | | Etotal =-12341.316 grad(E)=35.432 E(BOND)=3209.483 E(ANGL)=2630.962 | | E(DIHE)=1842.045 E(IMPR)=180.322 E(VDW )=550.787 E(ELEC)=-20889.760 | | E(HARM)=0.000 E(CDIH)=29.132 E(NCS )=0.000 E(NOE )=105.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3664.428 E(kin)=8692.326 temperature=499.678 | | Etotal =-12356.753 grad(E)=35.795 E(BOND)=3258.526 E(ANGL)=2614.628 | | E(DIHE)=1836.499 E(IMPR)=184.977 E(VDW )=587.043 E(ELEC)=-20960.529 | | E(HARM)=0.000 E(CDIH)=23.373 E(NCS )=0.000 E(NOE )=98.729 | | 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)=34.777 E(kin)=57.751 temperature=3.320 | | Etotal =68.163 grad(E)=0.259 E(BOND)=67.770 E(ANGL)=43.212 | | E(DIHE)=10.365 E(IMPR)=4.891 E(VDW )=26.917 E(ELEC)=55.221 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=10.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4049.326 E(kin)=8669.345 temperature=498.357 | | Etotal =-12718.672 grad(E)=35.574 E(BOND)=3248.753 E(ANGL)=2598.268 | | E(DIHE)=1854.773 E(IMPR)=178.739 E(VDW )=719.309 E(ELEC)=-21432.748 | | E(HARM)=0.000 E(CDIH)=19.179 E(NCS )=0.000 E(NOE )=95.054 | | 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 650 steps ----------------------- | E(kin)+E(total)=639.313 E(kin)=79.130 temperature=4.549 | | Etotal =593.185 grad(E)=0.601 E(BOND)=97.669 E(ANGL)=98.560 | | E(DIHE)=20.687 E(IMPR)=14.124 E(VDW )=323.516 E(ELEC)=757.151 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=10.142 | | 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 739942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3700.776 E(kin)=8688.005 temperature=499.429 | | Etotal =-12388.781 grad(E)=35.622 E(BOND)=3232.150 E(ANGL)=2557.029 | | E(DIHE)=1864.218 E(IMPR)=189.381 E(VDW )=603.342 E(ELEC)=-20961.013 | | E(HARM)=0.000 E(CDIH)=32.349 E(NCS )=0.000 E(NOE )=93.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3680.994 E(kin)=8711.106 temperature=500.757 | | Etotal =-12392.101 grad(E)=35.807 E(BOND)=3268.005 E(ANGL)=2592.854 | | E(DIHE)=1848.799 E(IMPR)=179.457 E(VDW )=546.827 E(ELEC)=-20954.574 | | E(HARM)=0.000 E(CDIH)=23.451 E(NCS )=0.000 E(NOE )=103.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.600 E(kin)=46.296 temperature=2.661 | | Etotal =40.260 grad(E)=0.170 E(BOND)=56.911 E(ANGL)=37.000 | | E(DIHE)=10.741 E(IMPR)=4.785 E(VDW )=44.352 E(ELEC)=60.893 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=6.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4023.017 E(kin)=8672.328 temperature=498.528 | | Etotal =-12695.345 grad(E)=35.591 E(BOND)=3250.128 E(ANGL)=2597.882 | | E(DIHE)=1854.346 E(IMPR)=178.791 E(VDW )=706.989 E(ELEC)=-21398.593 | | E(HARM)=0.000 E(CDIH)=19.484 E(NCS )=0.000 E(NOE )=95.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=623.375 E(kin)=77.994 temperature=4.483 | | Etotal =577.862 grad(E)=0.584 E(BOND)=95.466 E(ANGL)=95.498 | | E(DIHE)=20.199 E(IMPR)=13.671 E(VDW )=315.120 E(ELEC)=740.108 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=10.125 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3631.270 E(kin)=8678.020 temperature=498.855 | | Etotal =-12309.290 grad(E)=36.146 E(BOND)=3219.657 E(ANGL)=2649.221 | | E(DIHE)=1828.138 E(IMPR)=182.827 E(VDW )=640.685 E(ELEC)=-20955.180 | | E(HARM)=0.000 E(CDIH)=27.653 E(NCS )=0.000 E(NOE )=97.708 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3637.046 E(kin)=8691.017 temperature=499.602 | | Etotal =-12328.063 grad(E)=35.880 E(BOND)=3253.726 E(ANGL)=2624.999 | | E(DIHE)=1828.394 E(IMPR)=185.947 E(VDW )=571.661 E(ELEC)=-20906.589 | | E(HARM)=0.000 E(CDIH)=21.475 E(NCS )=0.000 E(NOE )=92.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.261 E(kin)=41.475 temperature=2.384 | | Etotal =41.493 grad(E)=0.145 E(BOND)=79.974 E(ANGL)=39.605 | | E(DIHE)=12.975 E(IMPR)=3.478 E(VDW )=42.870 E(ELEC)=66.756 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=5.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3997.286 E(kin)=8673.574 temperature=498.600 | | Etotal =-12670.860 grad(E)=35.610 E(BOND)=3250.368 E(ANGL)=2599.689 | | E(DIHE)=1852.616 E(IMPR)=179.268 E(VDW )=697.967 E(ELEC)=-21365.792 | | E(HARM)=0.000 E(CDIH)=19.617 E(NCS )=0.000 E(NOE )=95.407 | | 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 750 steps ----------------------- | E(kin)+E(total)=609.929 E(kin)=76.249 temperature=4.383 | | Etotal =565.837 grad(E)=0.570 E(BOND)=94.516 E(ANGL)=93.071 | | E(DIHE)=20.831 E(IMPR)=13.358 E(VDW )=306.501 E(ELEC)=725.673 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=9.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3584.112 E(kin)=8669.907 temperature=498.389 | | Etotal =-12254.019 grad(E)=36.101 E(BOND)=3209.010 E(ANGL)=2691.534 | | E(DIHE)=1890.998 E(IMPR)=194.825 E(VDW )=618.679 E(ELEC)=-20969.323 | | E(HARM)=0.000 E(CDIH)=19.771 E(NCS )=0.000 E(NOE )=90.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3673.153 E(kin)=8691.811 temperature=499.648 | | Etotal =-12364.964 grad(E)=35.785 E(BOND)=3246.972 E(ANGL)=2627.891 | | E(DIHE)=1844.262 E(IMPR)=197.864 E(VDW )=592.822 E(ELEC)=-20988.317 | | E(HARM)=0.000 E(CDIH)=18.303 E(NCS )=0.000 E(NOE )=95.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.745 E(kin)=52.140 temperature=2.997 | | Etotal =72.097 grad(E)=0.173 E(BOND)=76.999 E(ANGL)=33.136 | | E(DIHE)=15.265 E(IMPR)=12.424 E(VDW )=38.992 E(ELEC)=64.236 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=6.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3977.027 E(kin)=8674.714 temperature=498.665 | | Etotal =-12651.741 grad(E)=35.621 E(BOND)=3250.156 E(ANGL)=2601.452 | | E(DIHE)=1852.094 E(IMPR)=180.430 E(VDW )=691.395 E(ELEC)=-21342.200 | | E(HARM)=0.000 E(CDIH)=19.535 E(NCS )=0.000 E(NOE )=95.397 | | 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 800 steps ----------------------- | E(kin)+E(total)=595.865 E(kin)=75.100 temperature=4.317 | | Etotal =553.144 grad(E)=0.555 E(BOND)=93.521 E(ANGL)=90.753 | | E(DIHE)=20.626 E(IMPR)=14.043 E(VDW )=298.017 E(ELEC)=708.728 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=9.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3764.688 E(kin)=8680.892 temperature=499.020 | | Etotal =-12445.580 grad(E)=35.517 E(BOND)=3131.595 E(ANGL)=2668.821 | | E(DIHE)=1815.240 E(IMPR)=189.561 E(VDW )=660.106 E(ELEC)=-21039.079 | | E(HARM)=0.000 E(CDIH)=25.200 E(NCS )=0.000 E(NOE )=102.975 | | 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)=-3706.108 E(kin)=8718.686 temperature=501.193 | | Etotal =-12424.794 grad(E)=35.760 E(BOND)=3240.818 E(ANGL)=2618.091 | | E(DIHE)=1837.487 E(IMPR)=189.578 E(VDW )=640.576 E(ELEC)=-21067.052 | | E(HARM)=0.000 E(CDIH)=23.436 E(NCS )=0.000 E(NOE )=92.272 | | 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 50 steps ----------------------- | E(kin)+E(total)=64.959 E(kin)=54.650 temperature=3.142 | | Etotal =71.652 grad(E)=0.286 E(BOND)=78.581 E(ANGL)=42.150 | | E(DIHE)=21.168 E(IMPR)=5.483 E(VDW )=13.407 E(ELEC)=59.961 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=8.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3961.091 E(kin)=8677.301 temperature=498.814 | | Etotal =-12638.391 grad(E)=35.629 E(BOND)=3249.606 E(ANGL)=2602.431 | | E(DIHE)=1851.235 E(IMPR)=180.968 E(VDW )=688.406 E(ELEC)=-21326.015 | | E(HARM)=0.000 E(CDIH)=19.764 E(NCS )=0.000 E(NOE )=95.213 | | 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 850 steps ----------------------- | E(kin)+E(total)=581.791 E(kin)=74.773 temperature=4.298 | | Etotal =539.558 grad(E)=0.544 E(BOND)=92.735 E(ANGL)=88.721 | | E(DIHE)=20.943 E(IMPR)=13.856 E(VDW )=289.384 E(ELEC)=690.762 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=9.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3773.371 E(kin)=8576.587 temperature=493.024 | | Etotal =-12349.957 grad(E)=36.043 E(BOND)=3147.019 E(ANGL)=2676.660 | | E(DIHE)=1832.573 E(IMPR)=187.151 E(VDW )=599.595 E(ELEC)=-20895.292 | | E(HARM)=0.000 E(CDIH)=16.057 E(NCS )=0.000 E(NOE )=86.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3794.164 E(kin)=8699.145 temperature=500.070 | | Etotal =-12493.309 grad(E)=35.688 E(BOND)=3218.331 E(ANGL)=2596.786 | | E(DIHE)=1823.469 E(IMPR)=189.125 E(VDW )=631.332 E(ELEC)=-21072.787 | | E(HARM)=0.000 E(CDIH)=23.630 E(NCS )=0.000 E(NOE )=96.806 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.297 E(kin)=45.453 temperature=2.613 | | Etotal =48.766 grad(E)=0.168 E(BOND)=66.261 E(ANGL)=43.844 | | E(DIHE)=7.524 E(IMPR)=3.895 E(VDW )=40.822 E(ELEC)=77.669 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=10.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3951.817 E(kin)=8678.514 temperature=498.884 | | Etotal =-12630.331 grad(E)=35.633 E(BOND)=3247.869 E(ANGL)=2602.117 | | E(DIHE)=1849.692 E(IMPR)=181.421 E(VDW )=685.235 E(ELEC)=-21311.947 | | E(HARM)=0.000 E(CDIH)=19.979 E(NCS )=0.000 E(NOE )=95.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=566.727 E(kin)=73.622 temperature=4.232 | | Etotal =525.534 grad(E)=0.531 E(BOND)=91.746 E(ANGL)=86.848 | | E(DIHE)=21.397 E(IMPR)=13.626 E(VDW )=281.699 E(ELEC)=674.050 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=9.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3650.673 E(kin)=8708.385 temperature=500.601 | | Etotal =-12359.058 grad(E)=35.584 E(BOND)=3152.411 E(ANGL)=2622.096 | | E(DIHE)=1832.449 E(IMPR)=180.294 E(VDW )=623.988 E(ELEC)=-20883.717 | | E(HARM)=0.000 E(CDIH)=20.611 E(NCS )=0.000 E(NOE )=92.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3663.298 E(kin)=8684.859 temperature=499.248 | | Etotal =-12348.157 grad(E)=35.766 E(BOND)=3238.107 E(ANGL)=2627.612 | | E(DIHE)=1828.845 E(IMPR)=186.827 E(VDW )=598.504 E(ELEC)=-20936.219 | | E(HARM)=0.000 E(CDIH)=22.995 E(NCS )=0.000 E(NOE )=85.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.099 E(kin)=65.695 temperature=3.776 | | Etotal =65.036 grad(E)=0.347 E(BOND)=83.829 E(ANGL)=41.861 | | E(DIHE)=4.799 E(IMPR)=4.808 E(VDW )=22.459 E(ELEC)=54.499 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3936.632 E(kin)=8678.848 temperature=498.903 | | Etotal =-12615.480 grad(E)=35.640 E(BOND)=3247.355 E(ANGL)=2603.459 | | E(DIHE)=1848.595 E(IMPR)=181.706 E(VDW )=680.670 E(ELEC)=-21292.172 | | E(HARM)=0.000 E(CDIH)=20.138 E(NCS )=0.000 E(NOE )=94.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=555.434 E(kin)=73.240 temperature=4.210 | | Etotal =515.600 grad(E)=0.523 E(BOND)=91.372 E(ANGL)=85.266 | | E(DIHE)=21.368 E(IMPR)=13.363 E(VDW )=274.917 E(ELEC)=661.533 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=9.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3705.948 E(kin)=8778.784 temperature=504.648 | | Etotal =-12484.732 grad(E)=35.217 E(BOND)=3166.251 E(ANGL)=2543.298 | | E(DIHE)=1821.797 E(IMPR)=190.663 E(VDW )=625.420 E(ELEC)=-20943.209 | | E(HARM)=0.000 E(CDIH)=21.358 E(NCS )=0.000 E(NOE )=89.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3664.864 E(kin)=8705.882 temperature=500.457 | | Etotal =-12370.746 grad(E)=35.727 E(BOND)=3236.756 E(ANGL)=2600.042 | | E(DIHE)=1821.265 E(IMPR)=186.065 E(VDW )=631.337 E(ELEC)=-20966.418 | | E(HARM)=0.000 E(CDIH)=21.811 E(NCS )=0.000 E(NOE )=98.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.366 E(kin)=48.295 temperature=2.776 | | Etotal =56.667 grad(E)=0.322 E(BOND)=78.305 E(ANGL)=47.792 | | E(DIHE)=5.978 E(IMPR)=2.943 E(VDW )=19.637 E(ELEC)=53.037 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=6.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3923.044 E(kin)=8680.200 temperature=498.980 | | Etotal =-12603.243 grad(E)=35.644 E(BOND)=3246.825 E(ANGL)=2603.288 | | E(DIHE)=1847.229 E(IMPR)=181.924 E(VDW )=678.204 E(ELEC)=-21275.884 | | E(HARM)=0.000 E(CDIH)=20.222 E(NCS )=0.000 E(NOE )=94.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=544.632 E(kin)=72.437 temperature=4.164 | | Etotal =505.526 grad(E)=0.516 E(BOND)=90.793 E(ANGL)=83.794 | | E(DIHE)=21.704 E(IMPR)=13.076 E(VDW )=268.208 E(ELEC)=648.788 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=9.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3747.060 E(kin)=8708.220 temperature=500.591 | | Etotal =-12455.280 grad(E)=35.231 E(BOND)=3103.778 E(ANGL)=2541.411 | | E(DIHE)=1808.658 E(IMPR)=194.159 E(VDW )=641.477 E(ELEC)=-20842.758 | | E(HARM)=0.000 E(CDIH)=19.792 E(NCS )=0.000 E(NOE )=78.204 | | 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)=-3763.730 E(kin)=8701.704 temperature=500.217 | | Etotal =-12465.434 grad(E)=35.614 E(BOND)=3228.595 E(ANGL)=2589.951 | | E(DIHE)=1820.285 E(IMPR)=188.705 E(VDW )=622.280 E(ELEC)=-21022.818 | | E(HARM)=0.000 E(CDIH)=19.487 E(NCS )=0.000 E(NOE )=88.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.105 E(kin)=58.552 temperature=3.366 | | Etotal =72.103 grad(E)=0.394 E(BOND)=84.643 E(ANGL)=59.166 | | E(DIHE)=8.630 E(IMPR)=5.801 E(VDW )=26.432 E(ELEC)=97.375 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=7.159 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3915.457 E(kin)=8681.224 temperature=499.039 | | Etotal =-12596.681 grad(E)=35.643 E(BOND)=3245.957 E(ANGL)=2602.653 | | E(DIHE)=1845.946 E(IMPR)=182.247 E(VDW )=675.541 E(ELEC)=-21263.833 | | E(HARM)=0.000 E(CDIH)=20.187 E(NCS )=0.000 E(NOE )=94.622 | | 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 1050 steps ----------------------- | E(kin)+E(total)=532.683 E(kin)=71.983 temperature=4.138 | | Etotal =494.465 grad(E)=0.511 E(BOND)=90.593 E(ANGL)=82.837 | | E(DIHE)=22.025 E(IMPR)=12.904 E(VDW )=262.078 E(ELEC)=635.797 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=9.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3669.698 E(kin)=8771.544 temperature=504.231 | | Etotal =-12441.242 grad(E)=35.484 E(BOND)=3195.714 E(ANGL)=2583.935 | | E(DIHE)=1820.275 E(IMPR)=199.063 E(VDW )=536.031 E(ELEC)=-20885.206 | | E(HARM)=0.000 E(CDIH)=17.531 E(NCS )=0.000 E(NOE )=91.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3672.486 E(kin)=8690.442 temperature=499.569 | | Etotal =-12362.928 grad(E)=35.648 E(BOND)=3224.027 E(ANGL)=2602.653 | | E(DIHE)=1821.544 E(IMPR)=193.927 E(VDW )=631.593 E(ELEC)=-20946.786 | | E(HARM)=0.000 E(CDIH)=21.391 E(NCS )=0.000 E(NOE )=88.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.907 E(kin)=54.184 temperature=3.115 | | Etotal =54.000 grad(E)=0.385 E(BOND)=78.809 E(ANGL)=45.761 | | E(DIHE)=9.781 E(IMPR)=4.904 E(VDW )=40.933 E(ELEC)=73.657 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=8.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3904.413 E(kin)=8681.643 temperature=499.063 | | Etotal =-12586.056 grad(E)=35.643 E(BOND)=3244.960 E(ANGL)=2602.653 | | E(DIHE)=1844.836 E(IMPR)=182.778 E(VDW )=673.543 E(ELEC)=-21249.422 | | E(HARM)=0.000 E(CDIH)=20.241 E(NCS )=0.000 E(NOE )=94.354 | | 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 1100 steps ----------------------- | E(kin)+E(total)=522.907 E(kin)=71.296 temperature=4.098 | | Etotal =485.681 grad(E)=0.506 E(BOND)=90.206 E(ANGL)=81.518 | | E(DIHE)=22.209 E(IMPR)=12.883 E(VDW )=256.365 E(ELEC)=624.877 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=9.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3643.775 E(kin)=8738.239 temperature=502.317 | | Etotal =-12382.015 grad(E)=35.649 E(BOND)=3212.881 E(ANGL)=2589.443 | | E(DIHE)=1818.319 E(IMPR)=193.645 E(VDW )=642.753 E(ELEC)=-20960.207 | | E(HARM)=0.000 E(CDIH)=22.102 E(NCS )=0.000 E(NOE )=99.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3662.310 E(kin)=8695.221 temperature=499.844 | | Etotal =-12357.532 grad(E)=35.675 E(BOND)=3231.108 E(ANGL)=2601.740 | | E(DIHE)=1816.412 E(IMPR)=187.100 E(VDW )=674.331 E(ELEC)=-20994.986 | | E(HARM)=0.000 E(CDIH)=21.660 E(NCS )=0.000 E(NOE )=105.103 | | 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)=63.392 E(kin)=79.739 temperature=4.584 | | Etotal =94.671 grad(E)=0.301 E(BOND)=69.918 E(ANGL)=52.199 | | E(DIHE)=8.660 E(IMPR)=6.981 E(VDW )=84.886 E(ELEC)=64.414 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=7.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3893.887 E(kin)=8682.233 temperature=499.097 | | Etotal =-12576.120 grad(E)=35.644 E(BOND)=3244.358 E(ANGL)=2602.613 | | E(DIHE)=1843.601 E(IMPR)=182.966 E(VDW )=673.577 E(ELEC)=-21238.359 | | E(HARM)=0.000 E(CDIH)=20.303 E(NCS )=0.000 E(NOE )=94.822 | | 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 1150 steps ----------------------- | E(kin)+E(total)=513.961 E(kin)=71.737 temperature=4.124 | | Etotal =477.694 grad(E)=0.498 E(BOND)=89.465 E(ANGL)=80.466 | | E(DIHE)=22.553 E(IMPR)=12.714 E(VDW )=251.354 E(ELEC)=613.487 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=9.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3638.627 E(kin)=8732.473 temperature=501.985 | | Etotal =-12371.100 grad(E)=35.596 E(BOND)=3181.913 E(ANGL)=2603.894 | | E(DIHE)=1797.675 E(IMPR)=205.774 E(VDW )=614.793 E(ELEC)=-20897.059 | | E(HARM)=0.000 E(CDIH)=21.580 E(NCS )=0.000 E(NOE )=100.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3685.648 E(kin)=8697.484 temperature=499.974 | | Etotal =-12383.131 grad(E)=35.590 E(BOND)=3216.431 E(ANGL)=2595.132 | | E(DIHE)=1807.575 E(IMPR)=194.300 E(VDW )=671.211 E(ELEC)=-20986.612 | | E(HARM)=0.000 E(CDIH)=19.390 E(NCS )=0.000 E(NOE )=99.441 | | 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)=30.646 E(kin)=55.018 temperature=3.163 | | Etotal =60.264 grad(E)=0.281 E(BOND)=71.417 E(ANGL)=46.861 | | E(DIHE)=7.633 E(IMPR)=6.686 E(VDW )=22.347 E(ELEC)=64.668 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=11.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3885.210 E(kin)=8682.869 temperature=499.134 | | Etotal =-12568.079 grad(E)=35.642 E(BOND)=3243.194 E(ANGL)=2602.302 | | E(DIHE)=1842.099 E(IMPR)=183.438 E(VDW )=673.479 E(ELEC)=-21227.870 | | E(HARM)=0.000 E(CDIH)=20.265 E(NCS )=0.000 E(NOE )=95.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=504.896 E(kin)=71.185 temperature=4.092 | | Etotal =469.385 grad(E)=0.491 E(BOND)=88.961 E(ANGL)=79.364 | | E(DIHE)=23.274 E(IMPR)=12.724 E(VDW )=246.104 E(ELEC)=602.818 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=10.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3619.284 E(kin)=8617.523 temperature=495.378 | | Etotal =-12236.808 grad(E)=35.713 E(BOND)=3268.653 E(ANGL)=2627.610 | | E(DIHE)=1840.221 E(IMPR)=200.435 E(VDW )=633.947 E(ELEC)=-20917.458 | | E(HARM)=0.000 E(CDIH)=21.227 E(NCS )=0.000 E(NOE )=88.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3672.984 E(kin)=8693.130 temperature=499.724 | | Etotal =-12366.115 grad(E)=35.562 E(BOND)=3208.119 E(ANGL)=2609.737 | | E(DIHE)=1809.940 E(IMPR)=197.241 E(VDW )=601.688 E(ELEC)=-20907.732 | | E(HARM)=0.000 E(CDIH)=23.074 E(NCS )=0.000 E(NOE )=91.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.094 E(kin)=50.299 temperature=2.891 | | Etotal =57.164 grad(E)=0.200 E(BOND)=76.540 E(ANGL)=23.888 | | E(DIHE)=10.437 E(IMPR)=5.133 E(VDW )=36.366 E(ELEC)=65.257 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=8.162 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3876.721 E(kin)=8683.279 temperature=499.158 | | Etotal =-12560.000 grad(E)=35.639 E(BOND)=3241.791 E(ANGL)=2602.599 | | E(DIHE)=1840.813 E(IMPR)=183.990 E(VDW )=670.607 E(ELEC)=-21215.064 | | E(HARM)=0.000 E(CDIH)=20.377 E(NCS )=0.000 E(NOE )=94.886 | | 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 1250 steps ----------------------- | E(kin)+E(total)=496.467 E(kin)=70.497 temperature=4.053 | | Etotal =461.742 grad(E)=0.483 E(BOND)=88.764 E(ANGL)=77.921 | | E(DIHE)=23.751 E(IMPR)=12.798 E(VDW )=241.651 E(ELEC)=594.104 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=9.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3633.443 E(kin)=8668.453 temperature=498.305 | | Etotal =-12301.896 grad(E)=35.550 E(BOND)=3335.571 E(ANGL)=2621.069 | | E(DIHE)=1807.800 E(IMPR)=190.658 E(VDW )=509.623 E(ELEC)=-20887.728 | | E(HARM)=0.000 E(CDIH)=18.511 E(NCS )=0.000 E(NOE )=102.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3611.651 E(kin)=8699.929 temperature=500.115 | | Etotal =-12311.579 grad(E)=35.644 E(BOND)=3216.807 E(ANGL)=2657.433 | | E(DIHE)=1810.699 E(IMPR)=194.881 E(VDW )=578.303 E(ELEC)=-20880.899 | | E(HARM)=0.000 E(CDIH)=21.813 E(NCS )=0.000 E(NOE )=89.385 | | 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)=34.575 E(kin)=40.145 temperature=2.308 | | Etotal =49.109 grad(E)=0.123 E(BOND)=70.878 E(ANGL)=35.777 | | E(DIHE)=10.357 E(IMPR)=4.943 E(VDW )=40.870 E(ELEC)=57.695 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=9.120 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3866.526 E(kin)=8683.919 temperature=499.194 | | Etotal =-12550.446 grad(E)=35.639 E(BOND)=3240.830 E(ANGL)=2604.708 | | E(DIHE)=1839.655 E(IMPR)=184.409 E(VDW )=667.057 E(ELEC)=-21202.212 | | E(HARM)=0.000 E(CDIH)=20.433 E(NCS )=0.000 E(NOE )=94.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=489.535 E(kin)=69.648 temperature=4.004 | | Etotal =455.391 grad(E)=0.475 E(BOND)=88.274 E(ANGL)=77.451 | | E(DIHE)=24.085 E(IMPR)=12.760 E(VDW )=237.758 E(ELEC)=586.210 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=10.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3679.918 E(kin)=8750.024 temperature=502.994 | | Etotal =-12429.942 grad(E)=35.625 E(BOND)=3316.412 E(ANGL)=2540.276 | | E(DIHE)=1796.912 E(IMPR)=188.264 E(VDW )=546.205 E(ELEC)=-20939.848 | | E(HARM)=0.000 E(CDIH)=19.450 E(NCS )=0.000 E(NOE )=102.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3645.103 E(kin)=8707.035 temperature=500.523 | | Etotal =-12352.138 grad(E)=35.594 E(BOND)=3225.320 E(ANGL)=2610.196 | | E(DIHE)=1802.636 E(IMPR)=187.213 E(VDW )=551.269 E(ELEC)=-20841.803 | | E(HARM)=0.000 E(CDIH)=19.419 E(NCS )=0.000 E(NOE )=93.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.966 E(kin)=42.736 temperature=2.457 | | Etotal =45.410 grad(E)=0.208 E(BOND)=69.646 E(ANGL)=43.946 | | E(DIHE)=6.280 E(IMPR)=6.072 E(VDW )=16.659 E(ELEC)=46.337 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=9.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3858.325 E(kin)=8684.776 temperature=499.244 | | Etotal =-12543.101 grad(E)=35.637 E(BOND)=3240.256 E(ANGL)=2604.911 | | E(DIHE)=1838.284 E(IMPR)=184.513 E(VDW )=662.768 E(ELEC)=-21188.863 | | E(HARM)=0.000 E(CDIH)=20.395 E(NCS )=0.000 E(NOE )=94.635 | | 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 1350 steps ----------------------- | E(kin)+E(total)=482.210 E(kin)=68.978 temperature=3.965 | | Etotal =448.530 grad(E)=0.468 E(BOND)=87.704 E(ANGL)=76.479 | | E(DIHE)=24.676 E(IMPR)=12.587 E(VDW )=234.358 E(ELEC)=579.333 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=9.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3658.835 E(kin)=8706.531 temperature=500.494 | | Etotal =-12365.366 grad(E)=35.590 E(BOND)=3263.365 E(ANGL)=2560.287 | | E(DIHE)=1799.691 E(IMPR)=187.171 E(VDW )=560.576 E(ELEC)=-20838.606 | | E(HARM)=0.000 E(CDIH)=25.819 E(NCS )=0.000 E(NOE )=76.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3705.541 E(kin)=8694.662 temperature=499.812 | | Etotal =-12400.203 grad(E)=35.463 E(BOND)=3194.357 E(ANGL)=2581.848 | | E(DIHE)=1796.578 E(IMPR)=184.053 E(VDW )=588.580 E(ELEC)=-20866.330 | | E(HARM)=0.000 E(CDIH)=21.432 E(NCS )=0.000 E(NOE )=99.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.603 E(kin)=54.773 temperature=3.149 | | Etotal =61.868 grad(E)=0.210 E(BOND)=65.329 E(ANGL)=62.067 | | E(DIHE)=6.376 E(IMPR)=5.881 E(VDW )=36.024 E(ELEC)=52.778 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=15.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3852.869 E(kin)=8685.129 temperature=499.264 | | Etotal =-12537.997 grad(E)=35.631 E(BOND)=3238.617 E(ANGL)=2604.088 | | E(DIHE)=1836.794 E(IMPR)=184.496 E(VDW )=660.119 E(ELEC)=-21177.344 | | E(HARM)=0.000 E(CDIH)=20.432 E(NCS )=0.000 E(NOE )=94.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=474.414 E(kin)=68.546 temperature=3.940 | | Etotal =441.400 grad(E)=0.462 E(BOND)=87.420 E(ANGL)=76.132 | | E(DIHE)=25.466 E(IMPR)=12.411 E(VDW )=230.647 E(ELEC)=572.121 | | E(HARM)=0.000 E(CDIH)=5.575 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 | ------------------------------------------------------------------------------- NBONDS: found 749387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3647.883 E(kin)=8766.517 temperature=503.942 | | Etotal =-12414.400 grad(E)=35.286 E(BOND)=3199.650 E(ANGL)=2540.886 | | E(DIHE)=1821.801 E(IMPR)=190.806 E(VDW )=567.024 E(ELEC)=-20844.405 | | E(HARM)=0.000 E(CDIH)=13.137 E(NCS )=0.000 E(NOE )=96.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3679.507 E(kin)=8697.532 temperature=499.977 | | Etotal =-12377.039 grad(E)=35.461 E(BOND)=3187.791 E(ANGL)=2598.358 | | E(DIHE)=1803.355 E(IMPR)=186.685 E(VDW )=553.074 E(ELEC)=-20817.956 | | E(HARM)=0.000 E(CDIH)=20.577 E(NCS )=0.000 E(NOE )=91.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.797 E(kin)=39.183 temperature=2.252 | | Etotal =43.802 grad(E)=0.246 E(BOND)=74.667 E(ANGL)=37.852 | | E(DIHE)=10.646 E(IMPR)=3.977 E(VDW )=46.015 E(ELEC)=65.679 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=7.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3846.891 E(kin)=8685.556 temperature=499.288 | | Etotal =-12532.447 grad(E)=35.625 E(BOND)=3236.864 E(ANGL)=2603.890 | | E(DIHE)=1835.641 E(IMPR)=184.572 E(VDW )=656.428 E(ELEC)=-21164.952 | | E(HARM)=0.000 E(CDIH)=20.437 E(NCS )=0.000 E(NOE )=94.673 | | 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 1450 steps ----------------------- | E(kin)+E(total)=467.248 E(kin)=67.783 temperature=3.897 | | Etotal =434.792 grad(E)=0.457 E(BOND)=87.504 E(ANGL)=75.144 | | E(DIHE)=25.832 E(IMPR)=12.224 E(VDW )=227.635 E(ELEC)=566.113 | | E(HARM)=0.000 E(CDIH)=5.549 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 | ------------------------------------------------------------------------------- NBONDS: found 749734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3454.527 E(kin)=8666.596 temperature=498.198 | | Etotal =-12121.123 grad(E)=35.761 E(BOND)=3283.651 E(ANGL)=2641.345 | | E(DIHE)=1816.269 E(IMPR)=194.168 E(VDW )=463.501 E(ELEC)=-20616.834 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=87.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3592.059 E(kin)=8672.797 temperature=498.555 | | Etotal =-12264.856 grad(E)=35.557 E(BOND)=3201.750 E(ANGL)=2570.992 | | E(DIHE)=1811.559 E(IMPR)=190.168 E(VDW )=493.638 E(ELEC)=-20646.898 | | E(HARM)=0.000 E(CDIH)=19.247 E(NCS )=0.000 E(NOE )=94.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.034 E(kin)=43.830 temperature=2.520 | | Etotal =90.179 grad(E)=0.236 E(BOND)=68.355 E(ANGL)=32.092 | | E(DIHE)=5.379 E(IMPR)=5.387 E(VDW )=27.276 E(ELEC)=61.638 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=13.421 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3838.396 E(kin)=8685.131 temperature=499.264 | | Etotal =-12523.527 grad(E)=35.623 E(BOND)=3235.694 E(ANGL)=2602.794 | | E(DIHE)=1834.838 E(IMPR)=184.758 E(VDW )=651.001 E(ELEC)=-21147.683 | | E(HARM)=0.000 E(CDIH)=20.397 E(NCS )=0.000 E(NOE )=94.673 | | 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 1500 steps ----------------------- | E(kin)+E(total)=461.838 E(kin)=67.162 temperature=3.861 | | Etotal =430.489 grad(E)=0.452 E(BOND)=87.162 E(ANGL)=74.348 | | E(DIHE)=25.782 E(IMPR)=12.100 E(VDW )=225.764 E(ELEC)=564.425 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=10.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3471.679 E(kin)=8658.573 temperature=497.737 | | Etotal =-12130.252 grad(E)=36.067 E(BOND)=3334.638 E(ANGL)=2552.645 | | E(DIHE)=1826.715 E(IMPR)=183.177 E(VDW )=502.952 E(ELEC)=-20635.089 | | E(HARM)=0.000 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=91.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3466.355 E(kin)=8701.021 temperature=500.177 | | Etotal =-12167.376 grad(E)=35.726 E(BOND)=3236.685 E(ANGL)=2579.923 | | E(DIHE)=1815.169 E(IMPR)=184.360 E(VDW )=505.549 E(ELEC)=-20601.536 | | E(HARM)=0.000 E(CDIH)=18.933 E(NCS )=0.000 E(NOE )=93.541 | | 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)=27.277 E(kin)=54.035 temperature=3.106 | | Etotal =55.596 grad(E)=0.180 E(BOND)=61.926 E(ANGL)=34.944 | | E(DIHE)=8.028 E(IMPR)=5.919 E(VDW )=29.389 E(ELEC)=61.271 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=8.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3826.395 E(kin)=8685.644 temperature=499.293 | | Etotal =-12512.039 grad(E)=35.626 E(BOND)=3235.725 E(ANGL)=2602.056 | | E(DIHE)=1834.204 E(IMPR)=184.745 E(VDW )=646.309 E(ELEC)=-21130.066 | | E(HARM)=0.000 E(CDIH)=20.350 E(NCS )=0.000 E(NOE )=94.637 | | 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 1550 steps ----------------------- | E(kin)+E(total)=459.085 E(kin)=66.837 temperature=3.842 | | Etotal =428.255 grad(E)=0.446 E(BOND)=86.463 E(ANGL)=73.519 | | E(DIHE)=25.640 E(IMPR)=11.951 E(VDW )=223.637 E(ELEC)=563.677 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=10.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3681.386 E(kin)=8639.021 temperature=496.613 | | Etotal =-12320.407 grad(E)=35.427 E(BOND)=3296.109 E(ANGL)=2625.226 | | E(DIHE)=1824.576 E(IMPR)=191.176 E(VDW )=528.819 E(ELEC)=-20910.049 | | E(HARM)=0.000 E(CDIH)=16.319 E(NCS )=0.000 E(NOE )=107.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3611.661 E(kin)=8720.781 temperature=501.313 | | Etotal =-12332.442 grad(E)=35.615 E(BOND)=3219.480 E(ANGL)=2569.941 | | E(DIHE)=1813.009 E(IMPR)=194.200 E(VDW )=514.051 E(ELEC)=-20757.799 | | E(HARM)=0.000 E(CDIH)=20.538 E(NCS )=0.000 E(NOE )=94.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.271 E(kin)=53.934 temperature=3.100 | | Etotal =87.027 grad(E)=0.237 E(BOND)=65.134 E(ANGL)=47.838 | | E(DIHE)=9.103 E(IMPR)=5.523 E(VDW )=22.907 E(ELEC)=97.877 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=11.238 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3819.685 E(kin)=8686.742 temperature=499.357 | | Etotal =-12506.426 grad(E)=35.626 E(BOND)=3235.218 E(ANGL)=2601.052 | | E(DIHE)=1833.542 E(IMPR)=185.041 E(VDW )=642.176 E(ELEC)=-21118.432 | | E(HARM)=0.000 E(CDIH)=20.356 E(NCS )=0.000 E(NOE )=94.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=453.647 E(kin)=66.753 temperature=3.837 | | Etotal =422.947 grad(E)=0.441 E(BOND)=85.923 E(ANGL)=73.068 | | E(DIHE)=25.555 E(IMPR)=11.917 E(VDW )=221.352 E(ELEC)=558.836 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3625.279 E(kin)=8636.789 temperature=496.485 | | Etotal =-12262.068 grad(E)=35.568 E(BOND)=3238.811 E(ANGL)=2590.442 | | E(DIHE)=1805.899 E(IMPR)=195.436 E(VDW )=473.946 E(ELEC)=-20690.915 | | E(HARM)=0.000 E(CDIH)=22.170 E(NCS )=0.000 E(NOE )=102.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3638.145 E(kin)=8691.822 temperature=499.649 | | Etotal =-12329.967 grad(E)=35.532 E(BOND)=3194.509 E(ANGL)=2554.432 | | E(DIHE)=1816.917 E(IMPR)=198.822 E(VDW )=496.227 E(ELEC)=-20700.867 | | E(HARM)=0.000 E(CDIH)=21.334 E(NCS )=0.000 E(NOE )=88.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.413 E(kin)=50.096 temperature=2.880 | | Etotal =51.562 grad(E)=0.133 E(BOND)=62.378 E(ANGL)=39.497 | | E(DIHE)=5.650 E(IMPR)=10.987 E(VDW )=46.541 E(ELEC)=78.415 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=8.124 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3814.183 E(kin)=8686.896 temperature=499.365 | | Etotal =-12501.079 grad(E)=35.623 E(BOND)=3233.984 E(ANGL)=2599.639 | | E(DIHE)=1833.038 E(IMPR)=185.459 E(VDW )=637.754 E(ELEC)=-21105.779 | | E(HARM)=0.000 E(CDIH)=20.386 E(NCS )=0.000 E(NOE )=94.440 | | 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 1650 steps ----------------------- | E(kin)+E(total)=447.825 E(kin)=66.315 temperature=3.812 | | Etotal =417.683 grad(E)=0.435 E(BOND)=85.590 E(ANGL)=72.720 | | E(DIHE)=25.345 E(IMPR)=12.123 E(VDW )=219.553 E(ELEC)=555.107 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=10.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3591.747 E(kin)=8737.424 temperature=502.270 | | Etotal =-12329.171 grad(E)=35.570 E(BOND)=3198.063 E(ANGL)=2627.943 | | E(DIHE)=1796.819 E(IMPR)=205.255 E(VDW )=531.397 E(ELEC)=-20800.282 | | E(HARM)=0.000 E(CDIH)=19.259 E(NCS )=0.000 E(NOE )=92.375 | | 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)=-3572.459 E(kin)=8696.909 temperature=499.941 | | Etotal =-12269.368 grad(E)=35.576 E(BOND)=3215.842 E(ANGL)=2588.240 | | E(DIHE)=1802.213 E(IMPR)=193.069 E(VDW )=521.994 E(ELEC)=-20709.660 | | E(HARM)=0.000 E(CDIH)=21.296 E(NCS )=0.000 E(NOE )=97.637 | | 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)=21.851 E(kin)=50.952 temperature=2.929 | | Etotal =50.083 grad(E)=0.180 E(BOND)=71.628 E(ANGL)=49.709 | | E(DIHE)=7.023 E(IMPR)=6.315 E(VDW )=35.787 E(ELEC)=83.727 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=6.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3807.074 E(kin)=8687.190 temperature=499.382 | | Etotal =-12494.264 grad(E)=35.622 E(BOND)=3233.451 E(ANGL)=2599.304 | | E(DIHE)=1832.131 E(IMPR)=185.682 E(VDW )=634.349 E(ELEC)=-21094.128 | | E(HARM)=0.000 E(CDIH)=20.412 E(NCS )=0.000 E(NOE )=94.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=443.093 E(kin)=65.936 temperature=3.790 | | Etotal =413.442 grad(E)=0.430 E(BOND)=85.267 E(ANGL)=72.174 | | E(DIHE)=25.535 E(IMPR)=12.061 E(VDW )=217.269 E(ELEC)=551.150 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=10.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3666.400 E(kin)=8603.271 temperature=494.558 | | Etotal =-12269.671 grad(E)=35.787 E(BOND)=3167.876 E(ANGL)=2589.978 | | E(DIHE)=1817.350 E(IMPR)=196.165 E(VDW )=546.510 E(ELEC)=-20705.721 | | E(HARM)=0.000 E(CDIH)=28.854 E(NCS )=0.000 E(NOE )=89.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3670.909 E(kin)=8704.644 temperature=500.386 | | Etotal =-12375.553 grad(E)=35.415 E(BOND)=3178.943 E(ANGL)=2609.655 | | E(DIHE)=1808.563 E(IMPR)=198.818 E(VDW )=535.771 E(ELEC)=-20828.130 | | E(HARM)=0.000 E(CDIH)=23.085 E(NCS )=0.000 E(NOE )=97.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.262 E(kin)=52.189 temperature=3.000 | | Etotal =46.741 grad(E)=0.231 E(BOND)=61.983 E(ANGL)=46.629 | | E(DIHE)=8.096 E(IMPR)=4.680 E(VDW )=21.010 E(ELEC)=47.839 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=4.460 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3803.183 E(kin)=8687.689 temperature=499.411 | | Etotal =-12490.872 grad(E)=35.616 E(BOND)=3231.893 E(ANGL)=2599.600 | | E(DIHE)=1831.458 E(IMPR)=186.058 E(VDW )=631.532 E(ELEC)=-21086.528 | | E(HARM)=0.000 E(CDIH)=20.489 E(NCS )=0.000 E(NOE )=94.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=437.322 E(kin)=65.648 temperature=3.774 | | Etotal =408.049 grad(E)=0.427 E(BOND)=85.177 E(ANGL)=71.592 | | E(DIHE)=25.509 E(IMPR)=12.113 E(VDW )=214.801 E(ELEC)=545.084 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=10.128 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3645.969 E(kin)=8775.788 temperature=504.475 | | Etotal =-12421.757 grad(E)=35.049 E(BOND)=3150.421 E(ANGL)=2502.789 | | E(DIHE)=1816.351 E(IMPR)=185.847 E(VDW )=472.261 E(ELEC)=-20663.042 | | E(HARM)=0.000 E(CDIH)=24.916 E(NCS )=0.000 E(NOE )=88.701 | | 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)=-3593.921 E(kin)=8697.907 temperature=499.998 | | Etotal =-12291.828 grad(E)=35.510 E(BOND)=3190.654 E(ANGL)=2565.372 | | E(DIHE)=1806.727 E(IMPR)=189.154 E(VDW )=567.039 E(ELEC)=-20718.452 | | E(HARM)=0.000 E(CDIH)=22.260 E(NCS )=0.000 E(NOE )=85.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.756 E(kin)=56.477 temperature=3.247 | | Etotal =61.213 grad(E)=0.340 E(BOND)=75.534 E(ANGL)=48.008 | | E(DIHE)=12.499 E(IMPR)=5.747 E(VDW )=35.671 E(ELEC)=46.021 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=2.612 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3797.371 E(kin)=8687.973 temperature=499.427 | | Etotal =-12485.343 grad(E)=35.613 E(BOND)=3230.748 E(ANGL)=2598.649 | | E(DIHE)=1830.771 E(IMPR)=186.144 E(VDW )=629.741 E(ELEC)=-21076.304 | | E(HARM)=0.000 E(CDIH)=20.538 E(NCS )=0.000 E(NOE )=94.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=432.597 E(kin)=65.432 temperature=3.761 | | Etotal =403.798 grad(E)=0.425 E(BOND)=85.193 E(ANGL)=71.265 | | E(DIHE)=25.563 E(IMPR)=11.992 E(VDW )=212.145 E(ELEC)=540.907 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=10.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3633.636 E(kin)=8721.404 temperature=501.349 | | Etotal =-12355.039 grad(E)=35.021 E(BOND)=3190.619 E(ANGL)=2493.085 | | E(DIHE)=1804.183 E(IMPR)=182.104 E(VDW )=511.827 E(ELEC)=-20639.909 | | E(HARM)=0.000 E(CDIH)=20.626 E(NCS )=0.000 E(NOE )=82.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3604.514 E(kin)=8695.296 temperature=499.848 | | Etotal =-12299.811 grad(E)=35.489 E(BOND)=3185.458 E(ANGL)=2556.963 | | E(DIHE)=1808.175 E(IMPR)=189.271 E(VDW )=467.697 E(ELEC)=-20619.140 | | E(HARM)=0.000 E(CDIH)=22.264 E(NCS )=0.000 E(NOE )=89.500 | | 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)=29.236 E(kin)=54.210 temperature=3.116 | | Etotal =56.232 grad(E)=0.269 E(BOND)=66.102 E(ANGL)=41.933 | | E(DIHE)=5.012 E(IMPR)=4.271 E(VDW )=29.380 E(ELEC)=37.563 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=5.370 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3792.158 E(kin)=8688.171 temperature=499.439 | | Etotal =-12480.329 grad(E)=35.609 E(BOND)=3229.524 E(ANGL)=2597.522 | | E(DIHE)=1830.160 E(IMPR)=186.228 E(VDW )=625.361 E(ELEC)=-21063.948 | | E(HARM)=0.000 E(CDIH)=20.585 E(NCS )=0.000 E(NOE )=94.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=427.883 E(kin)=65.165 temperature=3.746 | | Etotal =399.546 grad(E)=0.422 E(BOND)=85.052 E(ANGL)=70.955 | | E(DIHE)=25.494 E(IMPR)=11.861 E(VDW )=210.957 E(ELEC)=538.709 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=10.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3690.810 E(kin)=8758.215 temperature=503.465 | | Etotal =-12449.026 grad(E)=35.114 E(BOND)=3130.011 E(ANGL)=2590.545 | | E(DIHE)=1788.211 E(IMPR)=183.073 E(VDW )=658.250 E(ELEC)=-20898.143 | | E(HARM)=0.000 E(CDIH)=22.559 E(NCS )=0.000 E(NOE )=76.468 | | 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)=-3633.602 E(kin)=8706.330 temperature=500.483 | | Etotal =-12339.932 grad(E)=35.503 E(BOND)=3198.105 E(ANGL)=2567.213 | | E(DIHE)=1794.750 E(IMPR)=187.181 E(VDW )=525.829 E(ELEC)=-20724.106 | | E(HARM)=0.000 E(CDIH)=19.720 E(NCS )=0.000 E(NOE )=91.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.178 E(kin)=62.164 temperature=3.573 | | Etotal =71.230 grad(E)=0.357 E(BOND)=60.606 E(ANGL)=45.433 | | E(DIHE)=11.806 E(IMPR)=6.932 E(VDW )=67.334 E(ELEC)=114.550 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=7.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3787.986 E(kin)=8688.649 temperature=499.466 | | Etotal =-12476.634 grad(E)=35.607 E(BOND)=3228.697 E(ANGL)=2596.725 | | E(DIHE)=1829.228 E(IMPR)=186.253 E(VDW )=622.742 E(ELEC)=-21055.005 | | E(HARM)=0.000 E(CDIH)=20.562 E(NCS )=0.000 E(NOE )=94.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=423.010 E(kin)=65.153 temperature=3.745 | | Etotal =395.063 grad(E)=0.421 E(BOND)=84.649 E(ANGL)=70.569 | | E(DIHE)=25.858 E(IMPR)=11.759 E(VDW )=209.057 E(ELEC)=534.673 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=9.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3749.275 E(kin)=8792.383 temperature=505.429 | | Etotal =-12541.658 grad(E)=35.089 E(BOND)=3075.482 E(ANGL)=2464.514 | | E(DIHE)=1811.420 E(IMPR)=192.642 E(VDW )=522.167 E(ELEC)=-20727.280 | | E(HARM)=0.000 E(CDIH)=20.580 E(NCS )=0.000 E(NOE )=98.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3703.881 E(kin)=8706.301 temperature=500.481 | | Etotal =-12410.182 grad(E)=35.445 E(BOND)=3184.027 E(ANGL)=2524.151 | | E(DIHE)=1800.098 E(IMPR)=188.684 E(VDW )=610.055 E(ELEC)=-20825.601 | | E(HARM)=0.000 E(CDIH)=21.272 E(NCS )=0.000 E(NOE )=87.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.642 E(kin)=48.818 temperature=2.806 | | Etotal =54.200 grad(E)=0.329 E(BOND)=59.869 E(ANGL)=50.865 | | E(DIHE)=9.910 E(IMPR)=5.174 E(VDW )=39.157 E(ELEC)=53.309 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=10.630 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3785.829 E(kin)=8689.101 temperature=499.492 | | Etotal =-12474.930 grad(E)=35.603 E(BOND)=3227.551 E(ANGL)=2594.864 | | E(DIHE)=1828.481 E(IMPR)=186.316 E(VDW )=622.417 E(ELEC)=-21049.123 | | E(HARM)=0.000 E(CDIH)=20.580 E(NCS )=0.000 E(NOE )=93.983 | | 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 1950 steps ----------------------- | E(kin)+E(total)=417.770 E(kin)=64.845 temperature=3.728 | | Etotal =390.203 grad(E)=0.420 E(BOND)=84.400 E(ANGL)=71.065 | | E(DIHE)=25.985 E(IMPR)=11.643 E(VDW )=206.465 E(ELEC)=529.086 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=10.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3624.466 E(kin)=8650.851 temperature=497.293 | | Etotal =-12275.317 grad(E)=35.884 E(BOND)=3159.841 E(ANGL)=2615.427 | | E(DIHE)=1810.362 E(IMPR)=185.203 E(VDW )=484.458 E(ELEC)=-20636.582 | | E(HARM)=0.000 E(CDIH)=19.495 E(NCS )=0.000 E(NOE )=86.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3640.640 E(kin)=8681.088 temperature=499.032 | | Etotal =-12321.728 grad(E)=35.526 E(BOND)=3196.601 E(ANGL)=2526.851 | | E(DIHE)=1807.315 E(IMPR)=193.106 E(VDW )=499.331 E(ELEC)=-20656.077 | | E(HARM)=0.000 E(CDIH)=18.999 E(NCS )=0.000 E(NOE )=92.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.216 E(kin)=64.839 temperature=3.727 | | Etotal =73.346 grad(E)=0.406 E(BOND)=59.097 E(ANGL)=51.387 | | E(DIHE)=5.890 E(IMPR)=4.576 E(VDW )=15.492 E(ELEC)=58.891 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=8.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3782.199 E(kin)=8688.901 temperature=499.481 | | Etotal =-12471.100 grad(E)=35.601 E(BOND)=3226.778 E(ANGL)=2593.164 | | E(DIHE)=1827.952 E(IMPR)=186.485 E(VDW )=619.340 E(ELEC)=-21039.297 | | E(HARM)=0.000 E(CDIH)=20.541 E(NCS )=0.000 E(NOE )=93.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=413.233 E(kin)=64.857 temperature=3.728 | | Etotal =386.210 grad(E)=0.419 E(BOND)=84.000 E(ANGL)=71.433 | | E(DIHE)=25.886 E(IMPR)=11.568 E(VDW )=204.786 E(ELEC)=526.105 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=10.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00834 -0.03901 -0.00018 ang. mom. [amu A/ps] :-207448.50715 101651.63299 -43185.56251 kin. ener. [Kcal/mol] : 0.55480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/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 14914 exclusions, 5043 interactions(1-4) and 9871 GB exclusions NBONDS: found 754797 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)=-699.463 E(kin)=8804.566 temperature=506.130 | | Etotal =-9504.029 grad(E)=45.420 E(BOND)=4585.136 E(ANGL)=2680.430 | | E(DIHE)=3017.270 E(IMPR)=259.284 E(VDW )=484.458 E(ELEC)=-20636.582 | | E(HARM)=0.000 E(CDIH)=19.495 E(NCS )=0.000 E(NOE )=86.480 | | 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 754706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2306.280 E(kin)=8675.003 temperature=498.682 | | Etotal =-10981.284 grad(E)=39.770 E(BOND)=3347.516 E(ANGL)=2453.368 | | E(DIHE)=2887.528 E(IMPR)=225.799 E(VDW )=634.273 E(ELEC)=-20656.950 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=113.134 | | 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)=-1970.025 E(kin)=8882.215 temperature=510.593 | | Etotal =-10852.240 grad(E)=39.766 E(BOND)=3430.465 E(ANGL)=2534.282 | | E(DIHE)=2923.778 E(IMPR)=248.110 E(VDW )=523.923 E(ELEC)=-20640.626 | | E(HARM)=0.000 E(CDIH)=25.027 E(NCS )=0.000 E(NOE )=102.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=383.716 E(kin)=264.180 temperature=15.186 | | Etotal =216.810 grad(E)=1.043 E(BOND)=152.385 E(ANGL)=103.353 | | E(DIHE)=32.228 E(IMPR)=12.084 E(VDW )=37.679 E(ELEC)=45.329 | | E(HARM)=0.000 E(CDIH)=5.313 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 | ------------------------------------------------------------------------------- NBONDS: found 754763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2314.085 E(kin)=8720.028 temperature=501.270 | | Etotal =-11034.113 grad(E)=38.864 E(BOND)=3276.584 E(ANGL)=2461.223 | | E(DIHE)=2910.509 E(IMPR)=219.025 E(VDW )=635.126 E(ELEC)=-20649.346 | | E(HARM)=0.000 E(CDIH)=18.083 E(NCS )=0.000 E(NOE )=94.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2308.873 E(kin)=8697.912 temperature=499.999 | | Etotal =-11006.784 grad(E)=39.194 E(BOND)=3348.488 E(ANGL)=2489.015 | | E(DIHE)=2878.220 E(IMPR)=231.489 E(VDW )=634.114 E(ELEC)=-20716.841 | | E(HARM)=0.000 E(CDIH)=24.445 E(NCS )=0.000 E(NOE )=104.284 | | 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)=27.600 E(kin)=71.487 temperature=4.109 | | Etotal =73.903 grad(E)=0.339 E(BOND)=75.185 E(ANGL)=34.500 | | E(DIHE)=16.039 E(IMPR)=8.785 E(VDW )=25.175 E(ELEC)=52.590 | | E(HARM)=0.000 E(CDIH)=5.949 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2139.449 E(kin)=8790.063 temperature=505.296 | | Etotal =-10929.512 grad(E)=39.480 E(BOND)=3389.477 E(ANGL)=2511.649 | | E(DIHE)=2900.999 E(IMPR)=239.800 E(VDW )=579.019 E(ELEC)=-20678.733 | | E(HARM)=0.000 E(CDIH)=24.736 E(NCS )=0.000 E(NOE )=103.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=320.475 E(kin)=214.343 temperature=12.321 | | Etotal =179.458 grad(E)=0.826 E(BOND)=126.953 E(ANGL)=80.302 | | E(DIHE)=34.159 E(IMPR)=13.441 E(VDW )=63.736 E(ELEC)=62.148 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=9.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2273.128 E(kin)=8767.078 temperature=503.975 | | Etotal =-11040.206 grad(E)=38.765 E(BOND)=3217.794 E(ANGL)=2493.488 | | E(DIHE)=2874.418 E(IMPR)=220.714 E(VDW )=498.727 E(ELEC)=-20468.298 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=103.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2367.809 E(kin)=8694.019 temperature=499.775 | | Etotal =-11061.828 grad(E)=38.972 E(BOND)=3302.625 E(ANGL)=2497.193 | | E(DIHE)=2886.499 E(IMPR)=215.530 E(VDW )=488.763 E(ELEC)=-20576.856 | | E(HARM)=0.000 E(CDIH)=24.882 E(NCS )=0.000 E(NOE )=99.536 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.267 E(kin)=73.487 temperature=4.224 | | Etotal =79.814 grad(E)=0.182 E(BOND)=71.082 E(ANGL)=31.180 | | E(DIHE)=10.730 E(IMPR)=7.887 E(VDW )=53.890 E(ELEC)=77.000 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=9.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2215.569 E(kin)=8758.048 temperature=503.456 | | Etotal =-10973.617 grad(E)=39.311 E(BOND)=3360.526 E(ANGL)=2506.830 | | E(DIHE)=2896.166 E(IMPR)=231.710 E(VDW )=548.933 E(ELEC)=-20644.774 | | E(HARM)=0.000 E(CDIH)=24.785 E(NCS )=0.000 E(NOE )=102.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=283.852 E(kin)=185.684 temperature=10.674 | | Etotal =165.783 grad(E)=0.724 E(BOND)=118.766 E(ANGL)=68.333 | | E(DIHE)=29.377 E(IMPR)=16.494 E(VDW )=74.071 E(ELEC)=82.811 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=9.550 | | 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 753251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2309.026 E(kin)=8660.230 temperature=497.833 | | Etotal =-10969.256 grad(E)=39.145 E(BOND)=3294.946 E(ANGL)=2480.277 | | E(DIHE)=2892.175 E(IMPR)=230.105 E(VDW )=487.557 E(ELEC)=-20474.997 | | E(HARM)=0.000 E(CDIH)=27.131 E(NCS )=0.000 E(NOE )=93.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2326.371 E(kin)=8701.760 temperature=500.220 | | Etotal =-11028.131 grad(E)=38.948 E(BOND)=3306.885 E(ANGL)=2495.201 | | E(DIHE)=2876.726 E(IMPR)=225.326 E(VDW )=531.916 E(ELEC)=-20589.631 | | E(HARM)=0.000 E(CDIH)=19.787 E(NCS )=0.000 E(NOE )=105.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.907 E(kin)=56.546 temperature=3.251 | | Etotal =64.549 grad(E)=0.238 E(BOND)=56.364 E(ANGL)=31.849 | | E(DIHE)=11.288 E(IMPR)=7.619 E(VDW )=24.511 E(ELEC)=52.148 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=10.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2243.269 E(kin)=8743.976 temperature=502.647 | | Etotal =-10987.246 grad(E)=39.220 E(BOND)=3347.116 E(ANGL)=2503.923 | | E(DIHE)=2891.306 E(IMPR)=230.114 E(VDW )=544.679 E(ELEC)=-20630.988 | | E(HARM)=0.000 E(CDIH)=23.535 E(NCS )=0.000 E(NOE )=103.070 | | 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)=251.255 E(kin)=165.083 temperature=9.490 | | Etotal =149.037 grad(E)=0.657 E(BOND)=109.145 E(ANGL)=61.490 | | E(DIHE)=27.385 E(IMPR)=15.040 E(VDW )=65.722 E(ELEC)=79.958 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=9.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.07610 -0.00469 0.03242 ang. mom. [amu A/ps] : 22561.76433 179689.36637 167198.44544 kin. ener. [Kcal/mol] : 2.39347 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2717.521 E(kin)=8164.008 temperature=469.307 | | Etotal =-10881.529 grad(E)=38.477 E(BOND)=3223.235 E(ANGL)=2547.673 | | E(DIHE)=2892.175 E(IMPR)=322.146 E(VDW )=487.557 E(ELEC)=-20474.997 | | E(HARM)=0.000 E(CDIH)=27.131 E(NCS )=0.000 E(NOE )=93.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3126.088 E(kin)=8419.153 temperature=483.974 | | Etotal =-11545.241 grad(E)=36.312 E(BOND)=2816.638 E(ANGL)=2364.204 | | E(DIHE)=2854.904 E(IMPR)=260.187 E(VDW )=480.738 E(ELEC)=-20437.176 | | E(HARM)=0.000 E(CDIH)=17.556 E(NCS )=0.000 E(NOE )=97.708 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3005.176 E(kin)=8314.961 temperature=477.985 | | Etotal =-11320.137 grad(E)=36.792 E(BOND)=2969.425 E(ANGL)=2374.325 | | E(DIHE)=2873.399 E(IMPR)=273.675 E(VDW )=533.877 E(ELEC)=-20461.616 | | E(HARM)=0.000 E(CDIH)=16.257 E(NCS )=0.000 E(NOE )=100.521 | | 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)=86.760 E(kin)=96.110 temperature=5.525 | | Etotal =92.174 grad(E)=0.499 E(BOND)=79.249 E(ANGL)=49.392 | | E(DIHE)=11.255 E(IMPR)=12.829 E(VDW )=24.159 E(ELEC)=51.309 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=10.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3162.010 E(kin)=8336.583 temperature=479.228 | | Etotal =-11498.593 grad(E)=36.710 E(BOND)=2881.250 E(ANGL)=2294.793 | | E(DIHE)=2890.274 E(IMPR)=261.338 E(VDW )=585.828 E(ELEC)=-20539.192 | | E(HARM)=0.000 E(CDIH)=21.222 E(NCS )=0.000 E(NOE )=105.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3169.035 E(kin)=8267.011 temperature=475.228 | | Etotal =-11436.046 grad(E)=36.588 E(BOND)=2948.111 E(ANGL)=2359.075 | | E(DIHE)=2871.484 E(IMPR)=263.261 E(VDW )=507.559 E(ELEC)=-20506.736 | | E(HARM)=0.000 E(CDIH)=19.095 E(NCS )=0.000 E(NOE )=102.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.783 E(kin)=52.211 temperature=3.001 | | Etotal =50.306 grad(E)=0.144 E(BOND)=44.692 E(ANGL)=33.159 | | E(DIHE)=12.919 E(IMPR)=10.420 E(VDW )=45.770 E(ELEC)=41.185 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=8.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3087.105 E(kin)=8290.986 temperature=476.607 | | Etotal =-11378.091 grad(E)=36.690 E(BOND)=2958.768 E(ANGL)=2366.700 | | E(DIHE)=2872.442 E(IMPR)=268.468 E(VDW )=520.718 E(ELEC)=-20484.176 | | E(HARM)=0.000 E(CDIH)=17.676 E(NCS )=0.000 E(NOE )=101.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.505 E(kin)=80.972 temperature=4.655 | | Etotal =94.192 grad(E)=0.381 E(BOND)=65.211 E(ANGL)=42.751 | | E(DIHE)=12.153 E(IMPR)=12.795 E(VDW )=38.890 E(ELEC)=51.705 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=9.315 | | 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 751021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3332.210 E(kin)=8272.800 temperature=475.561 | | Etotal =-11605.010 grad(E)=36.368 E(BOND)=2888.532 E(ANGL)=2282.022 | | E(DIHE)=2859.633 E(IMPR)=254.535 E(VDW )=586.877 E(ELEC)=-20607.303 | | E(HARM)=0.000 E(CDIH)=18.365 E(NCS )=0.000 E(NOE )=112.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3234.377 E(kin)=8282.980 temperature=476.146 | | Etotal =-11517.357 grad(E)=36.471 E(BOND)=2941.141 E(ANGL)=2303.763 | | E(DIHE)=2859.961 E(IMPR)=260.645 E(VDW )=588.481 E(ELEC)=-20595.767 | | E(HARM)=0.000 E(CDIH)=18.628 E(NCS )=0.000 E(NOE )=105.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.214 E(kin)=50.124 temperature=2.881 | | Etotal =72.537 grad(E)=0.310 E(BOND)=50.074 E(ANGL)=38.784 | | E(DIHE)=12.416 E(IMPR)=12.084 E(VDW )=13.472 E(ELEC)=46.078 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=7.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3136.196 E(kin)=8288.317 temperature=476.453 | | Etotal =-11424.513 grad(E)=36.617 E(BOND)=2952.892 E(ANGL)=2345.721 | | E(DIHE)=2868.281 E(IMPR)=265.860 E(VDW )=543.306 E(ELEC)=-20521.373 | | E(HARM)=0.000 E(CDIH)=17.994 E(NCS )=0.000 E(NOE )=102.806 | | 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)=112.180 E(kin)=72.268 temperature=4.154 | | Etotal =109.447 grad(E)=0.374 E(BOND)=61.154 E(ANGL)=50.991 | | E(DIHE)=13.582 E(IMPR)=13.092 E(VDW )=45.707 E(ELEC)=72.507 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=9.098 | | 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 750109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3129.294 E(kin)=8327.248 temperature=478.691 | | Etotal =-11456.542 grad(E)=35.899 E(BOND)=2874.768 E(ANGL)=2320.439 | | E(DIHE)=2899.311 E(IMPR)=258.515 E(VDW )=574.460 E(ELEC)=-20486.108 | | E(HARM)=0.000 E(CDIH)=13.727 E(NCS )=0.000 E(NOE )=88.345 | | 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)=-3199.891 E(kin)=8237.868 temperature=473.553 | | Etotal =-11437.759 grad(E)=36.450 E(BOND)=2930.275 E(ANGL)=2319.307 | | E(DIHE)=2889.971 E(IMPR)=262.839 E(VDW )=553.058 E(ELEC)=-20510.151 | | E(HARM)=0.000 E(CDIH)=18.721 E(NCS )=0.000 E(NOE )=98.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.401 E(kin)=76.818 temperature=4.416 | | Etotal =95.236 grad(E)=0.580 E(BOND)=51.995 E(ANGL)=49.691 | | E(DIHE)=15.141 E(IMPR)=6.443 E(VDW )=32.225 E(ELEC)=50.372 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3152.120 E(kin)=8275.705 temperature=475.728 | | Etotal =-11427.824 grad(E)=36.575 E(BOND)=2947.238 E(ANGL)=2339.117 | | E(DIHE)=2873.704 E(IMPR)=265.105 E(VDW )=545.744 E(ELEC)=-20518.568 | | E(HARM)=0.000 E(CDIH)=18.175 E(NCS )=0.000 E(NOE )=101.660 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.786 E(kin)=76.612 temperature=4.404 | | Etotal =106.228 grad(E)=0.441 E(BOND)=59.805 E(ANGL)=51.944 | | E(DIHE)=16.848 E(IMPR)=11.860 E(VDW )=42.946 E(ELEC)=67.829 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=9.020 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00824 -0.00048 -0.02700 ang. mom. [amu A/ps] : -73220.87673 -21668.66676 -70249.94363 kin. ener. [Kcal/mol] : 0.27805 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3385.548 E(kin)=7961.918 temperature=457.690 | | Etotal =-11347.466 grad(E)=35.450 E(BOND)=2820.522 E(ANGL)=2380.356 | | E(DIHE)=2899.311 E(IMPR)=361.921 E(VDW )=574.460 E(ELEC)=-20486.108 | | E(HARM)=0.000 E(CDIH)=13.727 E(NCS )=0.000 E(NOE )=88.345 | | 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 748527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3997.811 E(kin)=7794.436 temperature=448.062 | | Etotal =-11792.247 grad(E)=34.620 E(BOND)=2773.714 E(ANGL)=2177.696 | | E(DIHE)=2845.515 E(IMPR)=275.222 E(VDW )=565.568 E(ELEC)=-20557.932 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=115.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3768.722 E(kin)=7899.854 temperature=454.122 | | Etotal =-11668.576 grad(E)=34.338 E(BOND)=2742.219 E(ANGL)=2210.965 | | E(DIHE)=2867.959 E(IMPR)=313.738 E(VDW )=544.838 E(ELEC)=-20464.958 | | E(HARM)=0.000 E(CDIH)=17.541 E(NCS )=0.000 E(NOE )=99.122 | | 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)=148.070 E(kin)=59.920 temperature=3.444 | | Etotal =123.986 grad(E)=0.278 E(BOND)=38.332 E(ANGL)=41.425 | | E(DIHE)=18.869 E(IMPR)=15.161 E(VDW )=17.460 E(ELEC)=71.941 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=6.498 | | 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 748338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3978.650 E(kin)=7799.697 temperature=448.365 | | Etotal =-11778.347 grad(E)=34.371 E(BOND)=2760.754 E(ANGL)=2201.576 | | E(DIHE)=2874.988 E(IMPR)=279.330 E(VDW )=500.202 E(ELEC)=-20508.061 | | E(HARM)=0.000 E(CDIH)=15.328 E(NCS )=0.000 E(NOE )=97.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3992.350 E(kin)=7825.365 temperature=449.840 | | Etotal =-11817.715 grad(E)=34.089 E(BOND)=2710.989 E(ANGL)=2190.157 | | E(DIHE)=2856.394 E(IMPR)=293.787 E(VDW )=527.842 E(ELEC)=-20516.509 | | E(HARM)=0.000 E(CDIH)=16.155 E(NCS )=0.000 E(NOE )=103.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.432 E(kin)=49.043 temperature=2.819 | | Etotal =53.725 grad(E)=0.255 E(BOND)=33.915 E(ANGL)=31.336 | | E(DIHE)=7.247 E(IMPR)=12.751 E(VDW )=50.606 E(ELEC)=36.518 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=8.845 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3880.536 E(kin)=7862.610 temperature=451.981 | | Etotal =-11743.146 grad(E)=34.213 E(BOND)=2726.604 E(ANGL)=2200.561 | | E(DIHE)=2862.176 E(IMPR)=303.762 E(VDW )=536.340 E(ELEC)=-20490.734 | | E(HARM)=0.000 E(CDIH)=16.848 E(NCS )=0.000 E(NOE )=101.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.496 E(kin)=66.219 temperature=3.807 | | Etotal =121.203 grad(E)=0.294 E(BOND)=39.416 E(ANGL)=38.173 | | E(DIHE)=15.418 E(IMPR)=17.197 E(VDW )=38.796 E(ELEC)=62.601 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=8.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4018.556 E(kin)=7871.538 temperature=452.495 | | Etotal =-11890.094 grad(E)=33.877 E(BOND)=2663.253 E(ANGL)=2124.371 | | E(DIHE)=2866.420 E(IMPR)=279.119 E(VDW )=505.134 E(ELEC)=-20449.026 | | E(HARM)=0.000 E(CDIH)=8.487 E(NCS )=0.000 E(NOE )=112.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3988.210 E(kin)=7833.693 temperature=450.319 | | Etotal =-11821.902 grad(E)=34.125 E(BOND)=2713.947 E(ANGL)=2151.330 | | E(DIHE)=2868.980 E(IMPR)=287.604 E(VDW )=522.614 E(ELEC)=-20485.530 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=105.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.213 E(kin)=47.263 temperature=2.717 | | Etotal =49.664 grad(E)=0.280 E(BOND)=32.750 E(ANGL)=32.987 | | E(DIHE)=8.942 E(IMPR)=7.860 E(VDW )=30.507 E(ELEC)=33.110 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=8.177 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3916.427 E(kin)=7852.971 temperature=451.427 | | Etotal =-11769.398 grad(E)=34.184 E(BOND)=2722.385 E(ANGL)=2184.151 | | E(DIHE)=2864.444 E(IMPR)=298.376 E(VDW )=531.765 E(ELEC)=-20488.999 | | E(HARM)=0.000 E(CDIH)=15.642 E(NCS )=0.000 E(NOE )=102.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.257 E(kin)=62.078 temperature=3.569 | | Etotal =109.517 grad(E)=0.293 E(BOND)=37.800 E(ANGL)=43.276 | | E(DIHE)=13.979 E(IMPR)=16.606 E(VDW )=36.817 E(ELEC)=54.627 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=8.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4066.811 E(kin)=7795.096 temperature=448.100 | | Etotal =-11861.907 grad(E)=33.977 E(BOND)=2743.570 E(ANGL)=2171.472 | | E(DIHE)=2870.554 E(IMPR)=288.392 E(VDW )=476.863 E(ELEC)=-20516.821 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=93.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4039.619 E(kin)=7832.207 temperature=450.234 | | Etotal =-11871.826 grad(E)=34.092 E(BOND)=2702.194 E(ANGL)=2160.250 | | E(DIHE)=2870.600 E(IMPR)=289.525 E(VDW )=482.818 E(ELEC)=-20496.039 | | E(HARM)=0.000 E(CDIH)=14.735 E(NCS )=0.000 E(NOE )=104.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.443 E(kin)=50.806 temperature=2.921 | | Etotal =56.035 grad(E)=0.270 E(BOND)=36.785 E(ANGL)=37.574 | | E(DIHE)=4.761 E(IMPR)=5.846 E(VDW )=16.112 E(ELEC)=34.551 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=6.323 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3947.225 E(kin)=7847.780 temperature=451.129 | | Etotal =-11795.005 grad(E)=34.161 E(BOND)=2717.337 E(ANGL)=2178.176 | | E(DIHE)=2865.983 E(IMPR)=296.163 E(VDW )=519.528 E(ELEC)=-20490.759 | | E(HARM)=0.000 E(CDIH)=15.415 E(NCS )=0.000 E(NOE )=103.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.224 E(kin)=60.137 temperature=3.457 | | Etotal =108.386 grad(E)=0.290 E(BOND)=38.553 E(ANGL)=43.182 | | E(DIHE)=12.623 E(IMPR)=15.168 E(VDW )=39.125 E(ELEC)=50.456 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=7.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : -0.08902 0.00792 -0.03257 ang. mom. [amu A/ps] :-165755.82192-198096.67158 332139.17627 kin. ener. [Kcal/mol] : 3.15493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4338.894 E(kin)=7395.597 temperature=425.135 | | Etotal =-11734.492 grad(E)=33.632 E(BOND)=2695.818 E(ANGL)=2231.283 | | E(DIHE)=2870.554 E(IMPR)=403.749 E(VDW )=476.863 E(ELEC)=-20516.821 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=93.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4775.318 E(kin)=7484.237 temperature=430.231 | | Etotal =-12259.555 grad(E)=32.475 E(BOND)=2480.454 E(ANGL)=2002.765 | | E(DIHE)=2875.984 E(IMPR)=329.488 E(VDW )=476.496 E(ELEC)=-20550.513 | | E(HARM)=0.000 E(CDIH)=12.888 E(NCS )=0.000 E(NOE )=112.882 | | 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)=-4661.503 E(kin)=7447.570 temperature=428.123 | | Etotal =-12109.073 grad(E)=32.890 E(BOND)=2539.976 E(ANGL)=2077.317 | | E(DIHE)=2877.242 E(IMPR)=335.845 E(VDW )=478.147 E(ELEC)=-20530.265 | | E(HARM)=0.000 E(CDIH)=15.915 E(NCS )=0.000 E(NOE )=96.749 | | 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)=111.733 E(kin)=79.217 temperature=4.554 | | Etotal =80.027 grad(E)=0.242 E(BOND)=67.040 E(ANGL)=52.025 | | E(DIHE)=8.607 E(IMPR)=21.086 E(VDW )=19.543 E(ELEC)=19.365 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=11.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4931.307 E(kin)=7417.890 temperature=426.417 | | Etotal =-12349.197 grad(E)=32.437 E(BOND)=2513.845 E(ANGL)=2048.567 | | E(DIHE)=2876.367 E(IMPR)=304.666 E(VDW )=560.962 E(ELEC)=-20765.254 | | E(HARM)=0.000 E(CDIH)=20.223 E(NCS )=0.000 E(NOE )=91.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4883.973 E(kin)=7410.749 temperature=426.006 | | Etotal =-12294.721 grad(E)=32.625 E(BOND)=2525.300 E(ANGL)=2017.597 | | E(DIHE)=2876.515 E(IMPR)=300.061 E(VDW )=521.031 E(ELEC)=-20649.836 | | E(HARM)=0.000 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=100.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.295 E(kin)=53.079 temperature=3.051 | | Etotal =50.940 grad(E)=0.211 E(BOND)=48.903 E(ANGL)=40.909 | | E(DIHE)=5.561 E(IMPR)=9.072 E(VDW )=22.428 E(ELEC)=48.977 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=6.827 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4772.738 E(kin)=7429.159 temperature=427.065 | | Etotal =-12201.897 grad(E)=32.758 E(BOND)=2532.638 E(ANGL)=2047.457 | | E(DIHE)=2876.879 E(IMPR)=317.953 E(VDW )=499.589 E(ELEC)=-20590.051 | | E(HARM)=0.000 E(CDIH)=15.079 E(NCS )=0.000 E(NOE )=98.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.576 E(kin)=69.895 temperature=4.018 | | Etotal =114.525 grad(E)=0.263 E(BOND)=59.134 E(ANGL)=55.513 | | E(DIHE)=7.255 E(IMPR)=24.158 E(VDW )=30.037 E(ELEC)=70.436 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=9.739 | | 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 747776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4973.413 E(kin)=7390.973 temperature=424.869 | | Etotal =-12364.386 grad(E)=32.387 E(BOND)=2455.335 E(ANGL)=2098.889 | | E(DIHE)=2865.527 E(IMPR)=310.322 E(VDW )=505.774 E(ELEC)=-20719.965 | | E(HARM)=0.000 E(CDIH)=7.958 E(NCS )=0.000 E(NOE )=111.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4952.166 E(kin)=7397.800 temperature=425.262 | | Etotal =-12349.965 grad(E)=32.531 E(BOND)=2523.521 E(ANGL)=2041.372 | | E(DIHE)=2866.470 E(IMPR)=306.543 E(VDW )=561.071 E(ELEC)=-20772.012 | | E(HARM)=0.000 E(CDIH)=16.593 E(NCS )=0.000 E(NOE )=106.476 | | 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)=20.541 E(kin)=47.530 temperature=2.732 | | Etotal =48.119 grad(E)=0.234 E(BOND)=38.681 E(ANGL)=41.417 | | E(DIHE)=8.721 E(IMPR)=8.971 E(VDW )=27.238 E(ELEC)=26.709 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=9.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4832.547 E(kin)=7418.706 temperature=426.464 | | Etotal =-12251.253 grad(E)=32.682 E(BOND)=2529.599 E(ANGL)=2045.429 | | E(DIHE)=2873.409 E(IMPR)=314.150 E(VDW )=520.083 E(ELEC)=-20650.704 | | E(HARM)=0.000 E(CDIH)=15.583 E(NCS )=0.000 E(NOE )=101.198 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.765 E(kin)=65.026 temperature=3.738 | | Etotal =119.949 grad(E)=0.275 E(BOND)=53.370 E(ANGL)=51.327 | | E(DIHE)=9.193 E(IMPR)=21.091 E(VDW )=41.095 E(ELEC)=104.417 | | E(HARM)=0.000 E(CDIH)=3.926 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 | ------------------------------------------------------------------------------- NBONDS: found 747868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4914.750 E(kin)=7433.714 temperature=427.326 | | Etotal =-12348.465 grad(E)=32.720 E(BOND)=2499.289 E(ANGL)=2070.100 | | E(DIHE)=2881.115 E(IMPR)=286.211 E(VDW )=490.287 E(ELEC)=-20671.364 | | E(HARM)=0.000 E(CDIH)=13.567 E(NCS )=0.000 E(NOE )=82.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4923.098 E(kin)=7389.112 temperature=424.762 | | Etotal =-12312.210 grad(E)=32.499 E(BOND)=2512.016 E(ANGL)=2029.319 | | E(DIHE)=2854.200 E(IMPR)=302.477 E(VDW )=500.953 E(ELEC)=-20623.185 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=96.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.199 E(kin)=51.854 temperature=2.981 | | Etotal =60.655 grad(E)=0.246 E(BOND)=32.022 E(ANGL)=36.425 | | E(DIHE)=12.432 E(IMPR)=7.365 E(VDW )=26.795 E(ELEC)=44.510 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=9.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4855.185 E(kin)=7411.307 temperature=426.038 | | Etotal =-12266.492 grad(E)=32.636 E(BOND)=2525.203 E(ANGL)=2041.401 | | E(DIHE)=2868.607 E(IMPR)=311.232 E(VDW )=515.301 E(ELEC)=-20643.825 | | E(HARM)=0.000 E(CDIH)=15.588 E(NCS )=0.000 E(NOE )=100.001 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.517 E(kin)=63.307 temperature=3.639 | | Etotal =111.388 grad(E)=0.280 E(BOND)=49.504 E(ANGL)=48.541 | | E(DIHE)=13.085 E(IMPR)=19.306 E(VDW )=38.919 E(ELEC)=93.886 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=10.326 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : -0.00660 0.00549 0.04799 ang. mom. [amu A/ps] : 144745.61148-149467.86369 157387.80532 kin. ener. [Kcal/mol] : 0.82878 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5202.650 E(kin)=7016.051 temperature=403.317 | | Etotal =-12218.701 grad(E)=32.476 E(BOND)=2456.937 E(ANGL)=2127.731 | | E(DIHE)=2881.115 E(IMPR)=400.695 E(VDW )=490.287 E(ELEC)=-20671.364 | | E(HARM)=0.000 E(CDIH)=13.567 E(NCS )=0.000 E(NOE )=82.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5732.159 E(kin)=6986.842 temperature=401.638 | | Etotal =-12719.000 grad(E)=31.266 E(BOND)=2332.717 E(ANGL)=1907.001 | | E(DIHE)=2855.396 E(IMPR)=329.556 E(VDW )=514.054 E(ELEC)=-20810.265 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=138.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5510.161 E(kin)=7022.120 temperature=403.666 | | Etotal =-12532.280 grad(E)=31.822 E(BOND)=2395.700 E(ANGL)=1957.230 | | E(DIHE)=2857.792 E(IMPR)=351.206 E(VDW )=448.260 E(ELEC)=-20658.814 | | E(HARM)=0.000 E(CDIH)=14.213 E(NCS )=0.000 E(NOE )=102.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.901 E(kin)=53.991 temperature=3.104 | | Etotal =139.298 grad(E)=0.303 E(BOND)=47.187 E(ANGL)=56.725 | | E(DIHE)=14.086 E(IMPR)=21.136 E(VDW )=27.680 E(ELEC)=78.665 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=11.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5739.966 E(kin)=6915.918 temperature=397.561 | | Etotal =-12655.884 grad(E)=31.532 E(BOND)=2417.394 E(ANGL)=1949.977 | | E(DIHE)=2853.730 E(IMPR)=342.002 E(VDW )=525.232 E(ELEC)=-20853.164 | | E(HARM)=0.000 E(CDIH)=13.068 E(NCS )=0.000 E(NOE )=95.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5731.542 E(kin)=6957.447 temperature=399.948 | | Etotal =-12688.988 grad(E)=31.582 E(BOND)=2370.328 E(ANGL)=1928.850 | | E(DIHE)=2855.943 E(IMPR)=322.635 E(VDW )=560.450 E(ELEC)=-20843.983 | | E(HARM)=0.000 E(CDIH)=12.716 E(NCS )=0.000 E(NOE )=104.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.544 E(kin)=43.155 temperature=2.481 | | Etotal =44.427 grad(E)=0.280 E(BOND)=36.712 E(ANGL)=35.798 | | E(DIHE)=4.748 E(IMPR)=18.786 E(VDW )=30.516 E(ELEC)=33.845 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=13.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5620.851 E(kin)=6989.783 temperature=401.807 | | Etotal =-12610.634 grad(E)=31.702 E(BOND)=2383.014 E(ANGL)=1943.040 | | E(DIHE)=2856.867 E(IMPR)=336.920 E(VDW )=504.355 E(ELEC)=-20751.399 | | E(HARM)=0.000 E(CDIH)=13.465 E(NCS )=0.000 E(NOE )=103.103 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.555 E(kin)=58.603 temperature=3.369 | | Etotal =129.723 grad(E)=0.315 E(BOND)=44.138 E(ANGL)=49.507 | | E(DIHE)=10.551 E(IMPR)=24.574 E(VDW )=63.209 E(ELEC)=110.629 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=12.550 | | 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 747561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5749.522 E(kin)=6989.163 temperature=401.771 | | Etotal =-12738.685 grad(E)=31.423 E(BOND)=2408.528 E(ANGL)=1908.275 | | E(DIHE)=2860.073 E(IMPR)=327.032 E(VDW )=578.976 E(ELEC)=-20935.365 | | E(HARM)=0.000 E(CDIH)=9.780 E(NCS )=0.000 E(NOE )=104.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5795.884 E(kin)=6961.302 temperature=400.170 | | Etotal =-12757.186 grad(E)=31.470 E(BOND)=2364.811 E(ANGL)=1923.215 | | E(DIHE)=2857.219 E(IMPR)=318.405 E(VDW )=548.655 E(ELEC)=-20883.743 | | E(HARM)=0.000 E(CDIH)=11.320 E(NCS )=0.000 E(NOE )=102.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.942 E(kin)=41.250 temperature=2.371 | | Etotal =51.728 grad(E)=0.192 E(BOND)=35.097 E(ANGL)=25.797 | | E(DIHE)=6.469 E(IMPR)=13.355 E(VDW )=47.519 E(ELEC)=36.479 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=7.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5679.195 E(kin)=6980.289 temperature=401.261 | | Etotal =-12659.485 grad(E)=31.625 E(BOND)=2376.946 E(ANGL)=1936.432 | | E(DIHE)=2856.985 E(IMPR)=330.748 E(VDW )=519.122 E(ELEC)=-20795.513 | | E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=103.046 | | 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)=151.853 E(kin)=55.109 temperature=3.168 | | Etotal =129.936 grad(E)=0.301 E(BOND)=42.225 E(ANGL)=44.081 | | E(DIHE)=9.391 E(IMPR)=23.200 E(VDW )=62.068 E(ELEC)=111.781 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=11.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5841.226 E(kin)=6950.920 temperature=399.573 | | Etotal =-12792.146 grad(E)=31.378 E(BOND)=2349.469 E(ANGL)=1938.247 | | E(DIHE)=2853.375 E(IMPR)=315.980 E(VDW )=545.226 E(ELEC)=-20901.993 | | E(HARM)=0.000 E(CDIH)=13.110 E(NCS )=0.000 E(NOE )=94.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5805.953 E(kin)=6969.144 temperature=400.621 | | Etotal =-12775.097 grad(E)=31.450 E(BOND)=2358.303 E(ANGL)=1929.077 | | E(DIHE)=2861.710 E(IMPR)=338.612 E(VDW )=526.064 E(ELEC)=-20902.723 | | E(HARM)=0.000 E(CDIH)=13.532 E(NCS )=0.000 E(NOE )=100.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.310 E(kin)=33.619 temperature=1.933 | | Etotal =37.510 grad(E)=0.154 E(BOND)=40.153 E(ANGL)=29.025 | | E(DIHE)=6.449 E(IMPR)=18.690 E(VDW )=24.821 E(ELEC)=26.653 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5710.885 E(kin)=6977.503 temperature=401.101 | | Etotal =-12688.388 grad(E)=31.581 E(BOND)=2372.285 E(ANGL)=1934.593 | | E(DIHE)=2858.166 E(IMPR)=332.714 E(VDW )=520.857 E(ELEC)=-20822.316 | | E(HARM)=0.000 E(CDIH)=12.945 E(NCS )=0.000 E(NOE )=102.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.156 E(kin)=50.829 temperature=2.922 | | Etotal =124.581 grad(E)=0.282 E(BOND)=42.491 E(ANGL)=40.965 | | E(DIHE)=8.985 E(IMPR)=22.419 E(VDW )=55.248 E(ELEC)=108.185 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=10.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.02830 -0.05288 0.02324 ang. mom. [amu A/ps] : -25888.82633-354816.62680-184601.79736 kin. ener. [Kcal/mol] : 1.44284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6147.688 E(kin)=6500.114 temperature=373.658 | | Etotal =-12647.801 grad(E)=31.227 E(BOND)=2309.709 E(ANGL)=1995.959 | | E(DIHE)=2853.375 E(IMPR)=442.373 E(VDW )=545.226 E(ELEC)=-20901.993 | | E(HARM)=0.000 E(CDIH)=13.110 E(NCS )=0.000 E(NOE )=94.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6703.724 E(kin)=6550.094 temperature=376.532 | | Etotal =-13253.817 grad(E)=30.243 E(BOND)=2263.347 E(ANGL)=1834.856 | | E(DIHE)=2858.719 E(IMPR)=322.423 E(VDW )=620.551 E(ELEC)=-21253.014 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=93.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6442.052 E(kin)=6592.612 temperature=378.976 | | Etotal =-13034.664 grad(E)=30.455 E(BOND)=2268.849 E(ANGL)=1863.777 | | E(DIHE)=2865.109 E(IMPR)=357.620 E(VDW )=569.299 E(ELEC)=-21075.254 | | E(HARM)=0.000 E(CDIH)=12.430 E(NCS )=0.000 E(NOE )=103.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.216 E(kin)=44.984 temperature=2.586 | | Etotal =166.522 grad(E)=0.324 E(BOND)=51.621 E(ANGL)=38.130 | | E(DIHE)=7.424 E(IMPR)=25.121 E(VDW )=20.545 E(ELEC)=108.726 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=6.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6729.641 E(kin)=6541.327 temperature=376.028 | | Etotal =-13270.968 grad(E)=30.222 E(BOND)=2301.307 E(ANGL)=1834.505 | | E(DIHE)=2854.819 E(IMPR)=316.574 E(VDW )=676.524 E(ELEC)=-21369.472 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=103.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6679.605 E(kin)=6526.235 temperature=375.160 | | Etotal =-13205.840 grad(E)=30.210 E(BOND)=2239.735 E(ANGL)=1815.028 | | E(DIHE)=2867.356 E(IMPR)=324.138 E(VDW )=667.422 E(ELEC)=-21232.800 | | E(HARM)=0.000 E(CDIH)=12.885 E(NCS )=0.000 E(NOE )=100.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.673 E(kin)=40.058 temperature=2.303 | | Etotal =44.832 grad(E)=0.218 E(BOND)=38.070 E(ANGL)=29.649 | | E(DIHE)=7.010 E(IMPR)=8.893 E(VDW )=16.278 E(ELEC)=44.225 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=4.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6560.828 E(kin)=6559.423 temperature=377.068 | | Etotal =-13120.252 grad(E)=30.332 E(BOND)=2254.292 E(ANGL)=1839.402 | | E(DIHE)=2866.232 E(IMPR)=340.879 E(VDW )=618.361 E(ELEC)=-21154.027 | | E(HARM)=0.000 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=101.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.113 E(kin)=53.996 temperature=3.104 | | Etotal =148.980 grad(E)=0.302 E(BOND)=47.633 E(ANGL)=41.960 | | E(DIHE)=7.307 E(IMPR)=25.206 E(VDW )=52.446 E(ELEC)=114.428 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=5.452 | | 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 752954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6930.988 E(kin)=6580.264 temperature=378.266 | | Etotal =-13511.252 grad(E)=29.661 E(BOND)=2169.089 E(ANGL)=1774.620 | | E(DIHE)=2860.264 E(IMPR)=313.241 E(VDW )=700.033 E(ELEC)=-21455.521 | | E(HARM)=0.000 E(CDIH)=14.702 E(NCS )=0.000 E(NOE )=112.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6851.106 E(kin)=6548.660 temperature=376.449 | | Etotal =-13399.767 grad(E)=30.009 E(BOND)=2226.755 E(ANGL)=1766.313 | | E(DIHE)=2850.404 E(IMPR)=328.286 E(VDW )=717.098 E(ELEC)=-21406.098 | | E(HARM)=0.000 E(CDIH)=14.471 E(NCS )=0.000 E(NOE )=103.003 | | 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)=54.771 E(kin)=46.298 temperature=2.661 | | Etotal =62.569 grad(E)=0.192 E(BOND)=35.314 E(ANGL)=41.989 | | E(DIHE)=5.124 E(IMPR)=8.996 E(VDW )=18.107 E(ELEC)=42.457 | | E(HARM)=0.000 E(CDIH)=4.396 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)=-6657.588 E(kin)=6555.836 temperature=376.862 | | Etotal =-13213.423 grad(E)=30.225 E(BOND)=2245.113 E(ANGL)=1815.039 | | E(DIHE)=2860.956 E(IMPR)=336.682 E(VDW )=651.273 E(ELEC)=-21238.050 | | E(HARM)=0.000 E(CDIH)=13.262 E(NCS )=0.000 E(NOE )=102.301 | | 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 150 steps ----------------------- | E(kin)+E(total)=196.954 E(kin)=51.807 temperature=2.978 | | Etotal =182.930 grad(E)=0.310 E(BOND)=45.791 E(ANGL)=54.301 | | E(DIHE)=10.001 E(IMPR)=22.040 E(VDW )=64.105 E(ELEC)=153.134 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=5.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6941.315 E(kin)=6480.999 temperature=372.560 | | Etotal =-13422.314 grad(E)=30.103 E(BOND)=2242.699 E(ANGL)=1778.358 | | E(DIHE)=2864.460 E(IMPR)=328.887 E(VDW )=634.746 E(ELEC)=-21370.245 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=89.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6953.539 E(kin)=6522.880 temperature=374.967 | | Etotal =-13476.419 grad(E)=29.892 E(BOND)=2213.787 E(ANGL)=1769.144 | | E(DIHE)=2863.005 E(IMPR)=323.707 E(VDW )=711.933 E(ELEC)=-21465.443 | | E(HARM)=0.000 E(CDIH)=12.269 E(NCS )=0.000 E(NOE )=95.180 | | 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)=19.003 E(kin)=36.773 temperature=2.114 | | Etotal =38.948 grad(E)=0.170 E(BOND)=35.433 E(ANGL)=27.836 | | E(DIHE)=6.704 E(IMPR)=13.652 E(VDW )=32.831 E(ELEC)=48.384 | | E(HARM)=0.000 E(CDIH)=4.565 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6731.575 E(kin)=6547.597 temperature=376.388 | | Etotal =-13279.172 grad(E)=30.141 E(BOND)=2237.282 E(ANGL)=1803.565 | | E(DIHE)=2861.468 E(IMPR)=333.438 E(VDW )=666.438 E(ELEC)=-21294.899 | | E(HARM)=0.000 E(CDIH)=13.014 E(NCS )=0.000 E(NOE )=100.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.556 E(kin)=50.544 temperature=2.905 | | Etotal =196.076 grad(E)=0.317 E(BOND)=45.502 E(ANGL)=52.916 | | E(DIHE)=9.330 E(IMPR)=21.035 E(VDW )=63.573 E(ELEC)=166.937 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=6.468 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.02632 -0.03621 0.04739 ang. mom. [amu A/ps] :-108509.87802-112418.27663-185961.60026 kin. ener. [Kcal/mol] : 1.48186 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7116.899 E(kin)=6160.523 temperature=354.137 | | Etotal =-13277.422 grad(E)=30.026 E(BOND)=2204.500 E(ANGL)=1829.895 | | E(DIHE)=2864.460 E(IMPR)=460.441 E(VDW )=634.746 E(ELEC)=-21370.245 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=89.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7721.718 E(kin)=6195.310 temperature=356.137 | | Etotal =-13917.027 grad(E)=28.832 E(BOND)=2087.015 E(ANGL)=1649.939 | | E(DIHE)=2862.895 E(IMPR)=336.129 E(VDW )=606.769 E(ELEC)=-21571.154 | | E(HARM)=0.000 E(CDIH)=11.434 E(NCS )=0.000 E(NOE )=99.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7453.616 E(kin)=6163.244 temperature=354.294 | | Etotal =-13616.860 grad(E)=29.478 E(BOND)=2152.122 E(ANGL)=1737.330 | | E(DIHE)=2867.360 E(IMPR)=349.743 E(VDW )=606.100 E(ELEC)=-21436.951 | | E(HARM)=0.000 E(CDIH)=12.899 E(NCS )=0.000 E(NOE )=94.536 | | 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 50 steps ----------------------- | E(kin)+E(total)=156.573 E(kin)=42.528 temperature=2.445 | | Etotal =146.223 grad(E)=0.247 E(BOND)=37.483 E(ANGL)=39.170 | | E(DIHE)=10.033 E(IMPR)=27.374 E(VDW )=16.815 E(ELEC)=94.987 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=6.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7708.174 E(kin)=6057.862 temperature=348.236 | | Etotal =-13766.036 grad(E)=29.276 E(BOND)=2157.181 E(ANGL)=1686.949 | | E(DIHE)=2860.168 E(IMPR)=332.059 E(VDW )=704.032 E(ELEC)=-21642.173 | | E(HARM)=0.000 E(CDIH)=14.857 E(NCS )=0.000 E(NOE )=120.892 | | 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)=-7732.201 E(kin)=6084.020 temperature=349.739 | | Etotal =-13816.221 grad(E)=29.150 E(BOND)=2127.907 E(ANGL)=1697.127 | | E(DIHE)=2854.405 E(IMPR)=325.098 E(VDW )=712.634 E(ELEC)=-21646.639 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=102.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.726 E(kin)=36.597 temperature=2.104 | | Etotal =43.851 grad(E)=0.228 E(BOND)=32.023 E(ANGL)=33.438 | | E(DIHE)=6.194 E(IMPR)=12.282 E(VDW )=54.577 E(ELEC)=47.819 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=8.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7592.909 E(kin)=6123.632 temperature=352.016 | | Etotal =-13716.541 grad(E)=29.314 E(BOND)=2140.015 E(ANGL)=1717.229 | | E(DIHE)=2860.883 E(IMPR)=337.421 E(VDW )=659.367 E(ELEC)=-21541.795 | | E(HARM)=0.000 E(CDIH)=12.029 E(NCS )=0.000 E(NOE )=98.311 | | 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 100 steps ----------------------- | E(kin)+E(total)=178.789 E(kin)=56.064 temperature=3.223 | | Etotal =146.929 grad(E)=0.289 E(BOND)=36.903 E(ANGL)=41.596 | | E(DIHE)=10.558 E(IMPR)=24.534 E(VDW )=66.844 E(ELEC)=129.022 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=8.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7748.754 E(kin)=6054.205 temperature=348.025 | | Etotal =-13802.959 grad(E)=29.352 E(BOND)=2164.790 E(ANGL)=1725.639 | | E(DIHE)=2878.744 E(IMPR)=306.795 E(VDW )=770.284 E(ELEC)=-21758.521 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=102.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7727.213 E(kin)=6094.095 temperature=350.318 | | Etotal =-13821.308 grad(E)=29.124 E(BOND)=2125.552 E(ANGL)=1704.805 | | E(DIHE)=2862.010 E(IMPR)=328.957 E(VDW )=720.571 E(ELEC)=-21682.339 | | E(HARM)=0.000 E(CDIH)=11.434 E(NCS )=0.000 E(NOE )=107.701 | | 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)=22.883 E(kin)=38.393 temperature=2.207 | | Etotal =41.701 grad(E)=0.226 E(BOND)=30.902 E(ANGL)=30.000 | | E(DIHE)=12.148 E(IMPR)=14.963 E(VDW )=33.640 E(ELEC)=42.478 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=13.150 | | 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)=-7637.677 E(kin)=6113.786 temperature=351.450 | | Etotal =-13751.463 grad(E)=29.251 E(BOND)=2135.194 E(ANGL)=1713.087 | | E(DIHE)=2861.258 E(IMPR)=334.599 E(VDW )=679.769 E(ELEC)=-21588.643 | | E(HARM)=0.000 E(CDIH)=11.831 E(NCS )=0.000 E(NOE )=101.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.666 E(kin)=52.732 temperature=3.031 | | Etotal =131.951 grad(E)=0.284 E(BOND)=35.674 E(ANGL)=38.572 | | E(DIHE)=11.126 E(IMPR)=22.177 E(VDW )=64.718 E(ELEC)=126.842 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=11.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7840.748 E(kin)=6060.484 temperature=348.386 | | Etotal =-13901.232 grad(E)=29.139 E(BOND)=2150.932 E(ANGL)=1729.973 | | E(DIHE)=2840.501 E(IMPR)=376.266 E(VDW )=777.475 E(ELEC)=-21889.021 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=106.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7797.093 E(kin)=6100.411 temperature=350.682 | | Etotal =-13897.503 grad(E)=29.058 E(BOND)=2124.307 E(ANGL)=1708.360 | | E(DIHE)=2853.516 E(IMPR)=334.597 E(VDW )=738.358 E(ELEC)=-21768.531 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=101.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.733 E(kin)=28.971 temperature=1.665 | | Etotal =46.665 grad(E)=0.184 E(BOND)=28.834 E(ANGL)=29.179 | | E(DIHE)=13.388 E(IMPR)=20.942 E(VDW )=36.517 E(ELEC)=74.940 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=6.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7677.531 E(kin)=6110.442 temperature=351.258 | | Etotal =-13787.973 grad(E)=29.202 E(BOND)=2132.472 E(ANGL)=1711.906 | | E(DIHE)=2859.323 E(IMPR)=334.599 E(VDW )=694.416 E(ELEC)=-21633.615 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=101.516 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.819 E(kin)=48.258 temperature=2.774 | | Etotal =132.671 grad(E)=0.276 E(BOND)=34.418 E(ANGL)=36.509 | | E(DIHE)=12.202 E(IMPR)=21.875 E(VDW )=64.174 E(ELEC)=139.779 | | E(HARM)=0.000 E(CDIH)=3.116 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00251 0.00689 0.00715 ang. mom. [amu A/ps] : 115085.83139 -10206.15055 -29837.96391 kin. ener. [Kcal/mol] : 0.03658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8033.072 E(kin)=5699.694 temperature=327.646 | | Etotal =-13732.766 grad(E)=29.180 E(BOND)=2115.692 E(ANGL)=1783.172 | | E(DIHE)=2840.501 E(IMPR)=526.773 E(VDW )=777.475 E(ELEC)=-21889.021 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=106.246 | | 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 758446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8662.265 E(kin)=5684.297 temperature=326.761 | | Etotal =-14346.563 grad(E)=28.050 E(BOND)=2014.875 E(ANGL)=1629.391 | | E(DIHE)=2881.988 E(IMPR)=309.999 E(VDW )=810.707 E(ELEC)=-22104.173 | | E(HARM)=0.000 E(CDIH)=11.440 E(NCS )=0.000 E(NOE )=99.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8435.286 E(kin)=5730.254 temperature=329.403 | | Etotal =-14165.539 grad(E)=28.375 E(BOND)=2045.583 E(ANGL)=1644.351 | | E(DIHE)=2861.314 E(IMPR)=337.788 E(VDW )=776.456 E(ELEC)=-21945.285 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=103.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.469 E(kin)=56.479 temperature=3.247 | | Etotal =137.286 grad(E)=0.279 E(BOND)=34.475 E(ANGL)=45.478 | | E(DIHE)=12.805 E(IMPR)=48.533 E(VDW )=18.062 E(ELEC)=59.357 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=5.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8842.054 E(kin)=5609.796 temperature=322.479 | | Etotal =-14451.850 grad(E)=28.103 E(BOND)=2005.093 E(ANGL)=1609.469 | | E(DIHE)=2862.429 E(IMPR)=320.826 E(VDW )=995.221 E(ELEC)=-22358.861 | | E(HARM)=0.000 E(CDIH)=13.472 E(NCS )=0.000 E(NOE )=100.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8795.864 E(kin)=5673.964 temperature=326.167 | | Etotal =-14469.828 grad(E)=27.961 E(BOND)=2003.528 E(ANGL)=1603.393 | | E(DIHE)=2871.541 E(IMPR)=308.696 E(VDW )=863.100 E(ELEC)=-22232.373 | | E(HARM)=0.000 E(CDIH)=11.566 E(NCS )=0.000 E(NOE )=100.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.001 E(kin)=39.426 temperature=2.266 | | Etotal =56.012 grad(E)=0.128 E(BOND)=31.374 E(ANGL)=24.002 | | E(DIHE)=12.157 E(IMPR)=9.355 E(VDW )=75.239 E(ELEC)=89.415 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=8.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8615.575 E(kin)=5702.109 temperature=327.785 | | Etotal =-14317.684 grad(E)=28.168 E(BOND)=2024.555 E(ANGL)=1623.872 | | E(DIHE)=2866.427 E(IMPR)=323.242 E(VDW )=819.778 E(ELEC)=-22088.829 | | E(HARM)=0.000 E(CDIH)=10.993 E(NCS )=0.000 E(NOE )=102.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=222.423 E(kin)=56.252 temperature=3.234 | | Etotal =184.771 grad(E)=0.300 E(BOND)=39.097 E(ANGL)=41.732 | | E(DIHE)=13.492 E(IMPR)=37.856 E(VDW )=69.788 E(ELEC)=162.370 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=7.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8899.173 E(kin)=5693.653 temperature=327.299 | | Etotal =-14592.826 grad(E)=27.822 E(BOND)=1932.219 E(ANGL)=1632.946 | | E(DIHE)=2844.929 E(IMPR)=279.533 E(VDW )=895.424 E(ELEC)=-22291.500 | | E(HARM)=0.000 E(CDIH)=13.073 E(NCS )=0.000 E(NOE )=100.550 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8868.938 E(kin)=5662.171 temperature=325.489 | | Etotal =-14531.109 grad(E)=27.887 E(BOND)=2000.986 E(ANGL)=1582.497 | | E(DIHE)=2849.405 E(IMPR)=318.030 E(VDW )=959.284 E(ELEC)=-22355.895 | | E(HARM)=0.000 E(CDIH)=11.843 E(NCS )=0.000 E(NOE )=102.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.933 E(kin)=28.678 temperature=1.649 | | Etotal =47.068 grad(E)=0.107 E(BOND)=31.151 E(ANGL)=23.374 | | E(DIHE)=8.098 E(IMPR)=11.428 E(VDW )=58.518 E(ELEC)=45.206 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=7.987 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8700.029 E(kin)=5688.796 temperature=327.020 | | Etotal =-14388.825 grad(E)=28.074 E(BOND)=2016.699 E(ANGL)=1610.080 | | E(DIHE)=2860.753 E(IMPR)=321.505 E(VDW )=866.280 E(ELEC)=-22177.851 | | E(HARM)=0.000 E(CDIH)=11.277 E(NCS )=0.000 E(NOE )=102.431 | | 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 150 steps ----------------------- | E(kin)+E(total)=218.582 E(kin)=52.327 temperature=3.008 | | Etotal =183.360 grad(E)=0.286 E(BOND)=38.288 E(ANGL)=41.516 | | E(DIHE)=14.408 E(IMPR)=31.701 E(VDW )=93.345 E(ELEC)=184.681 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=7.586 | | 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 763939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8838.963 E(kin)=5634.195 temperature=323.881 | | Etotal =-14473.158 grad(E)=28.124 E(BOND)=2007.656 E(ANGL)=1589.854 | | E(DIHE)=2868.701 E(IMPR)=304.342 E(VDW )=840.012 E(ELEC)=-22202.344 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=104.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8882.226 E(kin)=5645.787 temperature=324.548 | | Etotal =-14528.013 grad(E)=27.892 E(BOND)=1987.298 E(ANGL)=1601.141 | | E(DIHE)=2866.274 E(IMPR)=310.049 E(VDW )=850.357 E(ELEC)=-22252.323 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=96.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.691 E(kin)=31.616 temperature=1.817 | | Etotal =43.435 grad(E)=0.127 E(BOND)=28.627 E(ANGL)=26.201 | | E(DIHE)=8.871 E(IMPR)=13.628 E(VDW )=21.770 E(ELEC)=46.420 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=8.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8745.578 E(kin)=5678.044 temperature=326.402 | | Etotal =-14423.622 grad(E)=28.029 E(BOND)=2009.349 E(ANGL)=1607.845 | | E(DIHE)=2862.133 E(IMPR)=318.641 E(VDW )=862.299 E(ELEC)=-22196.469 | | E(HARM)=0.000 E(CDIH)=11.667 E(NCS )=0.000 E(NOE )=100.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.653 E(kin)=51.481 temperature=2.959 | | Etotal =171.230 grad(E)=0.267 E(BOND)=38.294 E(ANGL)=38.462 | | E(DIHE)=13.457 E(IMPR)=28.718 E(VDW )=81.859 E(ELEC)=164.799 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=8.298 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : -0.00136 -0.02823 0.00870 ang. mom. [amu A/ps] : 34341.67647 -81826.42271 94476.52545 kin. ener. [Kcal/mol] : 0.30504 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9111.111 E(kin)=5230.055 temperature=300.649 | | Etotal =-14341.166 grad(E)=28.215 E(BOND)=1974.879 E(ANGL)=1635.451 | | E(DIHE)=2868.701 E(IMPR)=423.515 E(VDW )=840.012 E(ELEC)=-22202.344 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=104.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9679.410 E(kin)=5223.977 temperature=300.300 | | Etotal =-14903.388 grad(E)=27.714 E(BOND)=1924.703 E(ANGL)=1515.112 | | E(DIHE)=2877.177 E(IMPR)=270.630 E(VDW )=788.408 E(ELEC)=-22406.862 | | E(HARM)=0.000 E(CDIH)=8.965 E(NCS )=0.000 E(NOE )=118.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9450.017 E(kin)=5289.509 temperature=304.067 | | Etotal =-14739.527 grad(E)=27.512 E(BOND)=1958.811 E(ANGL)=1527.411 | | E(DIHE)=2871.133 E(IMPR)=303.634 E(VDW )=806.573 E(ELEC)=-22321.775 | | E(HARM)=0.000 E(CDIH)=11.137 E(NCS )=0.000 E(NOE )=103.550 | | 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)=156.068 E(kin)=50.676 temperature=2.913 | | Etotal =136.461 grad(E)=0.311 E(BOND)=40.678 E(ANGL)=32.376 | | E(DIHE)=6.093 E(IMPR)=30.846 E(VDW )=13.309 E(ELEC)=73.856 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=10.464 | | 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 765986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9804.705 E(kin)=5177.380 temperature=297.621 | | Etotal =-14982.086 grad(E)=27.300 E(BOND)=1961.494 E(ANGL)=1479.861 | | E(DIHE)=2869.969 E(IMPR)=275.735 E(VDW )=1024.119 E(ELEC)=-22704.048 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=98.610 | | 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)=-9769.893 E(kin)=5232.054 temperature=300.764 | | Etotal =-15001.947 grad(E)=27.138 E(BOND)=1929.023 E(ANGL)=1469.238 | | E(DIHE)=2877.217 E(IMPR)=292.652 E(VDW )=942.395 E(ELEC)=-22624.668 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=102.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.329 E(kin)=32.315 temperature=1.858 | | Etotal =43.108 grad(E)=0.266 E(BOND)=35.010 E(ANGL)=34.762 | | E(DIHE)=6.034 E(IMPR)=11.502 E(VDW )=70.349 E(ELEC)=87.938 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=8.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9609.955 E(kin)=5260.781 temperature=302.416 | | Etotal =-14870.737 grad(E)=27.325 E(BOND)=1943.917 E(ANGL)=1498.324 | | E(DIHE)=2874.175 E(IMPR)=298.143 E(VDW )=874.484 E(ELEC)=-22473.222 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=103.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.197 E(kin)=51.298 temperature=2.949 | | Etotal =165.699 grad(E)=0.345 E(BOND)=40.768 E(ANGL)=44.434 | | E(DIHE)=6.784 E(IMPR)=23.917 E(VDW )=84.705 E(ELEC)=171.843 | | E(HARM)=0.000 E(CDIH)=2.708 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 767026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9885.682 E(kin)=5229.621 temperature=300.624 | | Etotal =-15115.303 grad(E)=26.924 E(BOND)=1944.673 E(ANGL)=1486.554 | | E(DIHE)=2863.376 E(IMPR)=273.318 E(VDW )=828.897 E(ELEC)=-22620.805 | | E(HARM)=0.000 E(CDIH)=9.645 E(NCS )=0.000 E(NOE )=99.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9847.374 E(kin)=5229.400 temperature=300.612 | | Etotal =-15076.774 grad(E)=27.064 E(BOND)=1924.911 E(ANGL)=1462.936 | | E(DIHE)=2872.492 E(IMPR)=278.284 E(VDW )=910.128 E(ELEC)=-22639.130 | | E(HARM)=0.000 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=102.918 | | 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)=31.117 E(kin)=38.283 temperature=2.201 | | Etotal =46.729 grad(E)=0.261 E(BOND)=33.900 E(ANGL)=36.911 | | E(DIHE)=9.878 E(IMPR)=7.785 E(VDW )=53.248 E(ELEC)=45.440 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=6.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9689.095 E(kin)=5250.321 temperature=301.814 | | Etotal =-14939.416 grad(E)=27.238 E(BOND)=1937.582 E(ANGL)=1486.528 | | E(DIHE)=2873.614 E(IMPR)=291.523 E(VDW )=886.365 E(ELEC)=-22528.525 | | E(HARM)=0.000 E(CDIH)=10.502 E(NCS )=0.000 E(NOE )=102.994 | | 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 150 steps ----------------------- | E(kin)+E(total)=196.243 E(kin)=49.615 temperature=2.852 | | Etotal =168.717 grad(E)=0.342 E(BOND)=39.640 E(ANGL)=45.262 | | E(DIHE)=7.990 E(IMPR)=22.118 E(VDW )=77.529 E(ELEC)=162.763 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=8.492 | | 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 768701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9969.163 E(kin)=5256.949 temperature=302.195 | | Etotal =-15226.112 grad(E)=26.456 E(BOND)=1947.519 E(ANGL)=1432.461 | | E(DIHE)=2862.279 E(IMPR)=285.056 E(VDW )=999.161 E(ELEC)=-22863.006 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=101.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9923.317 E(kin)=5229.023 temperature=300.590 | | Etotal =-15152.339 grad(E)=26.931 E(BOND)=1916.776 E(ANGL)=1464.912 | | E(DIHE)=2864.824 E(IMPR)=286.909 E(VDW )=933.066 E(ELEC)=-22726.086 | | E(HARM)=0.000 E(CDIH)=8.309 E(NCS )=0.000 E(NOE )=98.950 | | 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)=24.463 E(kin)=31.034 temperature=1.784 | | Etotal =41.126 grad(E)=0.300 E(BOND)=31.189 E(ANGL)=32.412 | | E(DIHE)=8.723 E(IMPR)=13.991 E(VDW )=53.716 E(ELEC)=83.093 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=7.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9747.650 E(kin)=5244.996 temperature=301.508 | | Etotal =-14992.647 grad(E)=27.161 E(BOND)=1932.380 E(ANGL)=1481.124 | | E(DIHE)=2871.417 E(IMPR)=290.370 E(VDW )=898.041 E(ELEC)=-22577.915 | | E(HARM)=0.000 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=101.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.291 E(kin)=46.606 temperature=2.679 | | Etotal =173.990 grad(E)=0.358 E(BOND)=38.767 E(ANGL)=43.437 | | E(DIHE)=9.022 E(IMPR)=20.490 E(VDW )=75.089 E(ELEC)=170.039 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=8.398 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.01362 -0.02839 0.01423 ang. mom. [amu A/ps] :-108406.09998 -10224.56986 -1855.15788 kin. ener. [Kcal/mol] : 0.41627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10378.234 E(kin)=4742.039 temperature=272.596 | | Etotal =-15120.273 grad(E)=26.645 E(BOND)=1917.196 E(ANGL)=1476.884 | | E(DIHE)=2862.279 E(IMPR)=376.794 E(VDW )=999.161 E(ELEC)=-22863.006 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=101.031 | | 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 769758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10821.228 E(kin)=4771.192 temperature=274.272 | | Etotal =-15592.420 grad(E)=25.657 E(BOND)=1870.213 E(ANGL)=1332.343 | | E(DIHE)=2870.236 E(IMPR)=271.052 E(VDW )=912.080 E(ELEC)=-22958.224 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=103.157 | | 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)=-10665.219 E(kin)=4838.125 temperature=278.119 | | Etotal =-15503.344 grad(E)=25.921 E(BOND)=1827.002 E(ANGL)=1357.683 | | E(DIHE)=2869.707 E(IMPR)=286.922 E(VDW )=914.622 E(ELEC)=-22866.208 | | E(HARM)=0.000 E(CDIH)=9.309 E(NCS )=0.000 E(NOE )=97.619 | | 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)=152.672 E(kin)=50.716 temperature=2.915 | | Etotal =130.320 grad(E)=0.231 E(BOND)=50.916 E(ANGL)=36.992 | | E(DIHE)=5.603 E(IMPR)=27.193 E(VDW )=35.333 E(ELEC)=41.938 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=6.381 | | 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 770741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10880.938 E(kin)=4799.000 temperature=275.870 | | Etotal =-15679.938 grad(E)=25.575 E(BOND)=1896.888 E(ANGL)=1293.756 | | E(DIHE)=2866.718 E(IMPR)=278.486 E(VDW )=992.090 E(ELEC)=-23127.738 | | E(HARM)=0.000 E(CDIH)=11.265 E(NCS )=0.000 E(NOE )=108.595 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10792.166 E(kin)=4791.568 temperature=275.443 | | Etotal =-15583.734 grad(E)=25.748 E(BOND)=1817.903 E(ANGL)=1346.679 | | E(DIHE)=2876.062 E(IMPR)=274.234 E(VDW )=991.361 E(ELEC)=-23002.118 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=103.413 | | 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)=49.502 E(kin)=40.367 temperature=2.320 | | Etotal =67.396 grad(E)=0.151 E(BOND)=52.101 E(ANGL)=30.403 | | E(DIHE)=8.720 E(IMPR)=8.394 E(VDW )=37.474 E(ELEC)=89.980 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=8.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10728.692 E(kin)=4814.846 temperature=276.781 | | Etotal =-15543.539 grad(E)=25.834 E(BOND)=1822.453 E(ANGL)=1352.181 | | E(DIHE)=2872.884 E(IMPR)=280.578 E(VDW )=952.991 E(ELEC)=-22934.163 | | E(HARM)=0.000 E(CDIH)=9.022 E(NCS )=0.000 E(NOE )=100.516 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.033 E(kin)=51.407 temperature=2.955 | | Etotal =111.258 grad(E)=0.214 E(BOND)=51.712 E(ANGL)=34.302 | | E(DIHE)=7.988 E(IMPR)=21.100 E(VDW )=52.902 E(ELEC)=97.701 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=7.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10902.366 E(kin)=4816.468 temperature=276.874 | | Etotal =-15718.834 grad(E)=25.714 E(BOND)=1828.493 E(ANGL)=1321.056 | | E(DIHE)=2855.545 E(IMPR)=257.285 E(VDW )=1037.676 E(ELEC)=-23129.010 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=103.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10885.520 E(kin)=4787.931 temperature=275.234 | | Etotal =-15673.451 grad(E)=25.583 E(BOND)=1808.762 E(ANGL)=1342.319 | | E(DIHE)=2865.727 E(IMPR)=264.017 E(VDW )=985.614 E(ELEC)=-23045.779 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=96.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.392 E(kin)=41.903 temperature=2.409 | | Etotal =48.774 grad(E)=0.175 E(BOND)=52.573 E(ANGL)=28.121 | | E(DIHE)=7.368 E(IMPR)=9.186 E(VDW )=33.994 E(ELEC)=68.434 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=7.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10780.968 E(kin)=4805.875 temperature=276.265 | | Etotal =-15586.843 grad(E)=25.750 E(BOND)=1817.889 E(ANGL)=1348.894 | | E(DIHE)=2870.499 E(IMPR)=275.058 E(VDW )=963.865 E(ELEC)=-22971.368 | | E(HARM)=0.000 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=99.067 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.559 E(kin)=50.081 temperature=2.879 | | Etotal =113.118 grad(E)=0.234 E(BOND)=52.400 E(ANGL)=32.705 | | E(DIHE)=8.487 E(IMPR)=19.644 E(VDW )=49.874 E(ELEC)=103.408 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=8.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11007.698 E(kin)=4788.548 temperature=275.269 | | Etotal =-15796.246 grad(E)=25.717 E(BOND)=1826.202 E(ANGL)=1342.170 | | E(DIHE)=2885.665 E(IMPR)=264.824 E(VDW )=1059.345 E(ELEC)=-23271.958 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=91.671 | | 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)=-10988.146 E(kin)=4796.174 temperature=275.708 | | Etotal =-15784.321 grad(E)=25.438 E(BOND)=1800.341 E(ANGL)=1345.377 | | E(DIHE)=2884.039 E(IMPR)=266.668 E(VDW )=984.589 E(ELEC)=-23171.545 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=94.617 | | 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)=30.571 E(kin)=27.554 temperature=1.584 | | Etotal =30.464 grad(E)=0.173 E(BOND)=48.505 E(ANGL)=22.052 | | E(DIHE)=8.921 E(IMPR)=8.951 E(VDW )=45.583 E(ELEC)=74.523 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10832.763 E(kin)=4803.450 temperature=276.126 | | Etotal =-15636.212 grad(E)=25.672 E(BOND)=1813.502 E(ANGL)=1348.015 | | E(DIHE)=2873.884 E(IMPR)=272.960 E(VDW )=969.046 E(ELEC)=-23021.412 | | E(HARM)=0.000 E(CDIH)=9.839 E(NCS )=0.000 E(NOE )=97.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.141 E(kin)=45.700 temperature=2.627 | | Etotal =130.923 grad(E)=0.259 E(BOND)=52.012 E(ANGL)=30.432 | | E(DIHE)=10.406 E(IMPR)=17.962 E(VDW )=49.654 E(ELEC)=130.083 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=7.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.03179 0.02628 0.01386 ang. mom. [amu A/ps] : -25615.80279-128742.59556-270903.98190 kin. ener. [Kcal/mol] : 0.66019 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11285.194 E(kin)=4415.809 temperature=253.842 | | Etotal =-15701.003 grad(E)=26.081 E(BOND)=1797.344 E(ANGL)=1384.788 | | E(DIHE)=2885.665 E(IMPR)=346.307 E(VDW )=1059.345 E(ELEC)=-23271.958 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=91.671 | | 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 775301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11802.934 E(kin)=4394.549 temperature=252.620 | | Etotal =-16197.483 grad(E)=24.885 E(BOND)=1737.803 E(ANGL)=1201.780 | | E(DIHE)=2867.743 E(IMPR)=265.460 E(VDW )=1090.800 E(ELEC)=-23478.004 | | E(HARM)=0.000 E(CDIH)=6.750 E(NCS )=0.000 E(NOE )=110.185 | | 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)=-11642.792 E(kin)=4411.738 temperature=253.608 | | Etotal =-16054.529 grad(E)=25.140 E(BOND)=1727.998 E(ANGL)=1278.667 | | E(DIHE)=2883.022 E(IMPR)=276.781 E(VDW )=1009.753 E(ELEC)=-23334.691 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=93.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.567 E(kin)=51.819 temperature=2.979 | | Etotal =111.974 grad(E)=0.265 E(BOND)=58.791 E(ANGL)=44.248 | | E(DIHE)=7.868 E(IMPR)=14.253 E(VDW )=39.600 E(ELEC)=78.914 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=7.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11934.803 E(kin)=4311.673 temperature=247.856 | | Etotal =-16246.476 grad(E)=24.653 E(BOND)=1784.780 E(ANGL)=1207.283 | | E(DIHE)=2872.286 E(IMPR)=260.791 E(VDW )=1114.657 E(ELEC)=-23598.796 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=103.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11879.042 E(kin)=4362.386 temperature=250.771 | | Etotal =-16241.428 grad(E)=24.793 E(BOND)=1708.754 E(ANGL)=1241.399 | | E(DIHE)=2873.348 E(IMPR)=264.854 E(VDW )=1086.272 E(ELEC)=-23523.804 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=99.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.692 E(kin)=27.020 temperature=1.553 | | Etotal =41.274 grad(E)=0.140 E(BOND)=55.473 E(ANGL)=21.577 | | E(DIHE)=2.306 E(IMPR)=9.669 E(VDW )=18.655 E(ELEC)=58.710 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=8.128 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11760.917 E(kin)=4387.062 temperature=252.190 | | Etotal =-16147.978 grad(E)=24.967 E(BOND)=1718.376 E(ANGL)=1260.033 | | E(DIHE)=2878.185 E(IMPR)=270.817 E(VDW )=1048.013 E(ELEC)=-23429.248 | | E(HARM)=0.000 E(CDIH)=9.259 E(NCS )=0.000 E(NOE )=96.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.776 E(kin)=48.131 temperature=2.767 | | Etotal =125.911 grad(E)=0.274 E(BOND)=57.960 E(ANGL)=39.484 | | E(DIHE)=7.550 E(IMPR)=13.561 E(VDW )=49.213 E(ELEC)=117.380 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=8.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11975.689 E(kin)=4386.425 temperature=252.153 | | Etotal =-16362.113 grad(E)=24.550 E(BOND)=1786.322 E(ANGL)=1203.125 | | E(DIHE)=2870.655 E(IMPR)=240.061 E(VDW )=1150.862 E(ELEC)=-23713.300 | | E(HARM)=0.000 E(CDIH)=8.450 E(NCS )=0.000 E(NOE )=91.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11945.463 E(kin)=4356.410 temperature=250.428 | | Etotal =-16301.873 grad(E)=24.694 E(BOND)=1700.313 E(ANGL)=1219.326 | | E(DIHE)=2875.776 E(IMPR)=253.690 E(VDW )=1118.760 E(ELEC)=-23574.182 | | E(HARM)=0.000 E(CDIH)=9.823 E(NCS )=0.000 E(NOE )=94.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.241 E(kin)=36.605 temperature=2.104 | | Etotal =40.164 grad(E)=0.219 E(BOND)=55.140 E(ANGL)=29.036 | | E(DIHE)=8.965 E(IMPR)=11.819 E(VDW )=11.989 E(ELEC)=65.000 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=8.306 | | 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)=-11822.432 E(kin)=4376.844 temperature=251.603 | | Etotal =-16199.277 grad(E)=24.876 E(BOND)=1712.355 E(ANGL)=1246.464 | | E(DIHE)=2877.382 E(IMPR)=265.108 E(VDW )=1071.595 E(ELEC)=-23477.559 | | E(HARM)=0.000 E(CDIH)=9.447 E(NCS )=0.000 E(NOE )=95.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.875 E(kin)=46.902 temperature=2.696 | | Etotal =127.945 grad(E)=0.287 E(BOND)=57.668 E(ANGL)=41.092 | | E(DIHE)=8.129 E(IMPR)=15.308 E(VDW )=52.676 E(ELEC)=123.539 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=8.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12037.208 E(kin)=4312.240 temperature=247.889 | | Etotal =-16349.448 grad(E)=24.830 E(BOND)=1759.955 E(ANGL)=1255.945 | | E(DIHE)=2859.192 E(IMPR)=257.623 E(VDW )=1130.880 E(ELEC)=-23721.210 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=100.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12033.789 E(kin)=4355.029 temperature=250.348 | | Etotal =-16388.818 grad(E)=24.564 E(BOND)=1694.104 E(ANGL)=1236.198 | | E(DIHE)=2864.643 E(IMPR)=255.280 E(VDW )=1159.333 E(ELEC)=-23706.013 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=100.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.422 E(kin)=29.079 temperature=1.672 | | Etotal =27.323 grad(E)=0.208 E(BOND)=62.265 E(ANGL)=32.775 | | E(DIHE)=5.712 E(IMPR)=10.515 E(VDW )=25.849 E(ELEC)=70.476 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=6.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11875.271 E(kin)=4371.391 temperature=251.289 | | Etotal =-16246.662 grad(E)=24.798 E(BOND)=1707.792 E(ANGL)=1243.897 | | E(DIHE)=2874.197 E(IMPR)=262.651 E(VDW )=1093.530 E(ELEC)=-23534.672 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=97.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.758 E(kin)=44.164 temperature=2.539 | | Etotal =138.565 grad(E)=0.301 E(BOND)=59.379 E(ANGL)=39.430 | | E(DIHE)=9.389 E(IMPR)=14.883 E(VDW )=60.758 E(ELEC)=149.913 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=8.029 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : -0.02667 -0.00372 -0.01035 ang. mom. [amu A/ps] : 164988.57744 -22497.44194 190964.80444 kin. ener. [Kcal/mol] : 0.29015 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12456.485 E(kin)=3799.210 temperature=218.397 | | Etotal =-16255.695 grad(E)=25.347 E(BOND)=1733.634 E(ANGL)=1294.797 | | E(DIHE)=2859.192 E(IMPR)=338.846 E(VDW )=1130.880 E(ELEC)=-23721.210 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=100.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12888.116 E(kin)=3891.548 temperature=223.705 | | Etotal =-16779.664 grad(E)=23.872 E(BOND)=1639.531 E(ANGL)=1138.733 | | E(DIHE)=2863.414 E(IMPR)=243.871 E(VDW )=1193.686 E(ELEC)=-23967.743 | | E(HARM)=0.000 E(CDIH)=6.731 E(NCS )=0.000 E(NOE )=102.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12706.495 E(kin)=3967.426 temperature=228.067 | | Etotal =-16673.921 grad(E)=24.148 E(BOND)=1641.099 E(ANGL)=1155.368 | | E(DIHE)=2862.799 E(IMPR)=260.581 E(VDW )=1135.219 E(ELEC)=-23835.244 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=99.515 | | 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 50 steps ----------------------- | E(kin)+E(total)=143.774 E(kin)=39.973 temperature=2.298 | | Etotal =129.909 grad(E)=0.347 E(BOND)=34.181 E(ANGL)=40.639 | | E(DIHE)=4.500 E(IMPR)=17.086 E(VDW )=24.004 E(ELEC)=86.881 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12952.439 E(kin)=3961.425 temperature=227.722 | | Etotal =-16913.864 grad(E)=23.426 E(BOND)=1611.686 E(ANGL)=1089.932 | | E(DIHE)=2857.154 E(IMPR)=256.544 E(VDW )=1180.556 E(ELEC)=-24015.263 | | E(HARM)=0.000 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=96.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12918.448 E(kin)=3922.926 temperature=225.509 | | Etotal =-16841.374 grad(E)=23.849 E(BOND)=1623.555 E(ANGL)=1126.713 | | E(DIHE)=2860.988 E(IMPR)=243.974 E(VDW )=1184.832 E(ELEC)=-23988.379 | | E(HARM)=0.000 E(CDIH)=9.310 E(NCS )=0.000 E(NOE )=97.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.453 E(kin)=25.364 temperature=1.458 | | Etotal =32.996 grad(E)=0.272 E(BOND)=37.023 E(ANGL)=26.432 | | E(DIHE)=3.623 E(IMPR)=11.087 E(VDW )=11.433 E(ELEC)=49.836 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=4.936 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12812.471 E(kin)=3945.176 temperature=226.788 | | Etotal =-16757.647 grad(E)=23.998 E(BOND)=1632.327 E(ANGL)=1141.040 | | E(DIHE)=2861.893 E(IMPR)=252.277 E(VDW )=1160.026 E(ELEC)=-23911.811 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=98.574 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.566 E(kin)=40.195 temperature=2.311 | | Etotal =126.462 grad(E)=0.346 E(BOND)=36.694 E(ANGL)=37.153 | | E(DIHE)=4.184 E(IMPR)=16.624 E(VDW )=31.126 E(ELEC)=104.300 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=5.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13028.203 E(kin)=3943.168 temperature=226.673 | | Etotal =-16971.371 grad(E)=23.729 E(BOND)=1625.996 E(ANGL)=1066.530 | | E(DIHE)=2848.197 E(IMPR)=250.633 E(VDW )=1208.763 E(ELEC)=-24084.157 | | E(HARM)=0.000 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=103.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12980.031 E(kin)=3924.166 temperature=225.580 | | Etotal =-16904.197 grad(E)=23.785 E(BOND)=1612.580 E(ANGL)=1122.024 | | E(DIHE)=2852.492 E(IMPR)=249.034 E(VDW )=1183.374 E(ELEC)=-24031.180 | | E(HARM)=0.000 E(CDIH)=8.481 E(NCS )=0.000 E(NOE )=98.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.265 E(kin)=21.048 temperature=1.210 | | Etotal =31.814 grad(E)=0.199 E(BOND)=33.972 E(ANGL)=24.472 | | E(DIHE)=4.583 E(IMPR)=10.538 E(VDW )=12.721 E(ELEC)=45.377 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=5.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12868.325 E(kin)=3938.173 temperature=226.385 | | Etotal =-16806.497 grad(E)=23.927 E(BOND)=1625.744 E(ANGL)=1134.702 | | E(DIHE)=2858.759 E(IMPR)=251.196 E(VDW )=1167.808 E(ELEC)=-23951.601 | | E(HARM)=0.000 E(CDIH)=8.178 E(NCS )=0.000 E(NOE )=98.716 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.415 E(kin)=36.371 temperature=2.091 | | Etotal =125.586 grad(E)=0.321 E(BOND)=37.000 E(ANGL)=34.644 | | E(DIHE)=6.190 E(IMPR)=14.953 E(VDW )=28.653 E(ELEC)=105.381 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=5.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13115.388 E(kin)=3926.957 temperature=225.741 | | Etotal =-17042.345 grad(E)=23.692 E(BOND)=1596.533 E(ANGL)=1153.570 | | E(DIHE)=2867.518 E(IMPR)=240.635 E(VDW )=1217.619 E(ELEC)=-24219.543 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=94.184 | | 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)=-13057.331 E(kin)=3924.250 temperature=225.585 | | Etotal =-16981.581 grad(E)=23.669 E(BOND)=1613.250 E(ANGL)=1133.335 | | E(DIHE)=2863.043 E(IMPR)=243.450 E(VDW )=1230.289 E(ELEC)=-24166.918 | | E(HARM)=0.000 E(CDIH)=8.432 E(NCS )=0.000 E(NOE )=93.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.682 E(kin)=23.003 temperature=1.322 | | Etotal =39.262 grad(E)=0.154 E(BOND)=28.650 E(ANGL)=28.640 | | E(DIHE)=5.940 E(IMPR)=9.776 E(VDW )=26.138 E(ELEC)=72.220 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=7.301 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12915.576 E(kin)=3934.692 temperature=226.185 | | Etotal =-16850.268 grad(E)=23.863 E(BOND)=1622.621 E(ANGL)=1134.360 | | E(DIHE)=2859.830 E(IMPR)=249.260 E(VDW )=1183.429 E(ELEC)=-24005.430 | | E(HARM)=0.000 E(CDIH)=8.242 E(NCS )=0.000 E(NOE )=97.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.060 E(kin)=34.070 temperature=1.959 | | Etotal =134.022 grad(E)=0.309 E(BOND)=35.514 E(ANGL)=33.250 | | E(DIHE)=6.403 E(IMPR)=14.242 E(VDW )=38.968 E(ELEC)=135.372 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=6.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : -0.02078 -0.01407 0.00741 ang. mom. [amu A/ps] : 53231.78910 108653.98318 207256.96663 kin. ener. [Kcal/mol] : 0.23874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13532.158 E(kin)=3470.806 temperature=199.519 | | Etotal =-17002.964 grad(E)=23.845 E(BOND)=1574.311 E(ANGL)=1194.221 | | E(DIHE)=2867.518 E(IMPR)=261.587 E(VDW )=1217.619 E(ELEC)=-24219.543 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=94.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13934.518 E(kin)=3492.352 temperature=200.758 | | Etotal =-17426.871 grad(E)=22.732 E(BOND)=1556.742 E(ANGL)=998.196 | | E(DIHE)=2840.461 E(IMPR)=232.959 E(VDW )=1328.645 E(ELEC)=-24483.053 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=90.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13783.743 E(kin)=3528.384 temperature=202.829 | | Etotal =-17312.127 grad(E)=22.787 E(BOND)=1534.992 E(ANGL)=1057.025 | | E(DIHE)=2857.707 E(IMPR)=238.623 E(VDW )=1251.043 E(ELEC)=-24352.694 | | E(HARM)=0.000 E(CDIH)=8.874 E(NCS )=0.000 E(NOE )=92.302 | | 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)=121.660 E(kin)=31.555 temperature=1.814 | | Etotal =103.481 grad(E)=0.322 E(BOND)=32.600 E(ANGL)=41.251 | | E(DIHE)=6.451 E(IMPR)=11.011 E(VDW )=40.712 E(ELEC)=81.381 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=7.217 | | 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 781884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14036.626 E(kin)=3472.976 temperature=199.644 | | Etotal =-17509.602 grad(E)=22.387 E(BOND)=1535.910 E(ANGL)=1035.992 | | E(DIHE)=2841.209 E(IMPR)=226.382 E(VDW )=1328.270 E(ELEC)=-24575.499 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=91.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14006.459 E(kin)=3490.933 temperature=200.676 | | Etotal =-17497.393 grad(E)=22.401 E(BOND)=1516.555 E(ANGL)=1021.741 | | E(DIHE)=2843.841 E(IMPR)=218.139 E(VDW )=1284.018 E(ELEC)=-24483.696 | | E(HARM)=0.000 E(CDIH)=9.554 E(NCS )=0.000 E(NOE )=92.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.933 E(kin)=21.529 temperature=1.238 | | Etotal =31.219 grad(E)=0.233 E(BOND)=39.365 E(ANGL)=17.833 | | E(DIHE)=7.692 E(IMPR)=7.922 E(VDW )=25.409 E(ELEC)=41.970 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13895.101 E(kin)=3509.659 temperature=201.752 | | Etotal =-17404.760 grad(E)=22.594 E(BOND)=1525.774 E(ANGL)=1039.383 | | E(DIHE)=2850.774 E(IMPR)=228.381 E(VDW )=1267.531 E(ELEC)=-24418.195 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=92.378 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.406 E(kin)=32.867 temperature=1.889 | | Etotal =120.093 grad(E)=0.341 E(BOND)=37.298 E(ANGL)=36.347 | | E(DIHE)=9.923 E(IMPR)=14.032 E(VDW )=37.728 E(ELEC)=92.101 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=5.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14048.826 E(kin)=3487.286 temperature=200.466 | | Etotal =-17536.112 grad(E)=22.440 E(BOND)=1516.381 E(ANGL)=1020.063 | | E(DIHE)=2864.006 E(IMPR)=215.525 E(VDW )=1333.385 E(ELEC)=-24582.930 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=92.072 | | 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)=-14062.628 E(kin)=3480.983 temperature=200.104 | | Etotal =-17543.611 grad(E)=22.308 E(BOND)=1512.262 E(ANGL)=1019.034 | | E(DIHE)=2859.963 E(IMPR)=218.824 E(VDW )=1340.779 E(ELEC)=-24595.640 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=93.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.090 E(kin)=15.360 temperature=0.883 | | Etotal =19.282 grad(E)=0.080 E(BOND)=40.707 E(ANGL)=17.428 | | E(DIHE)=6.750 E(IMPR)=11.078 E(VDW )=13.396 E(ELEC)=32.631 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13950.944 E(kin)=3500.100 temperature=201.203 | | Etotal =-17451.044 grad(E)=22.499 E(BOND)=1521.270 E(ANGL)=1032.600 | | E(DIHE)=2853.837 E(IMPR)=225.196 E(VDW )=1291.947 E(ELEC)=-24477.343 | | E(HARM)=0.000 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=92.911 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.864 E(kin)=31.330 temperature=1.801 | | Etotal =118.419 grad(E)=0.313 E(BOND)=38.992 E(ANGL)=32.772 | | E(DIHE)=9.979 E(IMPR)=13.873 E(VDW )=46.915 E(ELEC)=114.048 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=5.139 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14067.422 E(kin)=3448.495 temperature=198.236 | | Etotal =-17515.916 grad(E)=22.575 E(BOND)=1552.282 E(ANGL)=1033.019 | | E(DIHE)=2858.694 E(IMPR)=237.819 E(VDW )=1303.079 E(ELEC)=-24599.179 | | E(HARM)=0.000 E(CDIH)=7.296 E(NCS )=0.000 E(NOE )=91.073 | | 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)=-14066.858 E(kin)=3481.323 temperature=200.124 | | Etotal =-17548.182 grad(E)=22.256 E(BOND)=1504.731 E(ANGL)=1013.556 | | E(DIHE)=2859.153 E(IMPR)=220.881 E(VDW )=1276.255 E(ELEC)=-24518.916 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=89.853 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.037 E(kin)=22.560 temperature=1.297 | | Etotal =22.811 grad(E)=0.141 E(BOND)=36.600 E(ANGL)=14.650 | | E(DIHE)=4.864 E(IMPR)=9.769 E(VDW )=17.395 E(ELEC)=38.627 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=2.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13979.922 E(kin)=3495.406 temperature=200.933 | | Etotal =-17475.328 grad(E)=22.438 E(BOND)=1517.135 E(ANGL)=1027.839 | | E(DIHE)=2855.166 E(IMPR)=224.117 E(VDW )=1288.024 E(ELEC)=-24487.737 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=92.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.030 E(kin)=30.488 temperature=1.753 | | Etotal =111.430 grad(E)=0.299 E(BOND)=39.070 E(ANGL)=30.449 | | E(DIHE)=9.269 E(IMPR)=13.103 E(VDW )=42.102 E(ELEC)=102.236 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.03486 0.01191 0.01670 ang. mom. [amu A/ps] : -20032.90831 161953.43140 -60496.04353 kin. ener. [Kcal/mol] : 0.57040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14461.357 E(kin)=3031.731 temperature=174.279 | | Etotal =-17493.088 grad(E)=22.650 E(BOND)=1530.201 E(ANGL)=1067.495 | | E(DIHE)=2858.694 E(IMPR)=248.252 E(VDW )=1303.079 E(ELEC)=-24599.179 | | E(HARM)=0.000 E(CDIH)=7.296 E(NCS )=0.000 E(NOE )=91.073 | | 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 787731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14947.009 E(kin)=3081.452 temperature=177.137 | | Etotal =-18028.461 grad(E)=21.460 E(BOND)=1437.135 E(ANGL)=935.881 | | E(DIHE)=2848.232 E(IMPR)=209.107 E(VDW )=1409.926 E(ELEC)=-24964.327 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=90.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14770.118 E(kin)=3104.685 temperature=178.473 | | Etotal =-17874.803 grad(E)=21.537 E(BOND)=1429.265 E(ANGL)=964.705 | | E(DIHE)=2854.704 E(IMPR)=210.688 E(VDW )=1325.098 E(ELEC)=-24759.837 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=93.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.667 E(kin)=37.910 temperature=2.179 | | Etotal =128.450 grad(E)=0.321 E(BOND)=36.773 E(ANGL)=22.805 | | E(DIHE)=7.781 E(IMPR)=10.964 E(VDW )=32.509 E(ELEC)=112.368 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=4.020 | | 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 789780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15062.224 E(kin)=3050.032 temperature=175.331 | | Etotal =-18112.256 grad(E)=20.868 E(BOND)=1430.616 E(ANGL)=931.940 | | E(DIHE)=2835.113 E(IMPR)=204.853 E(VDW )=1421.618 E(ELEC)=-25029.304 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=85.989 | | 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)=-15029.504 E(kin)=3056.210 temperature=175.686 | | Etotal =-18085.714 grad(E)=21.110 E(BOND)=1411.047 E(ANGL)=925.186 | | E(DIHE)=2849.894 E(IMPR)=202.276 E(VDW )=1428.333 E(ELEC)=-24998.618 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=89.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.177 E(kin)=20.380 temperature=1.172 | | Etotal =29.380 grad(E)=0.176 E(BOND)=33.459 E(ANGL)=11.979 | | E(DIHE)=6.012 E(IMPR)=8.485 E(VDW )=9.684 E(ELEC)=39.314 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=4.753 | | 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)=-14899.811 E(kin)=3080.447 temperature=177.079 | | Etotal =-17980.259 grad(E)=21.324 E(BOND)=1420.156 E(ANGL)=944.946 | | E(DIHE)=2852.299 E(IMPR)=206.482 E(VDW )=1376.715 E(ELEC)=-24879.228 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=91.688 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.269 E(kin)=38.907 temperature=2.237 | | Etotal =140.720 grad(E)=0.335 E(BOND)=36.316 E(ANGL)=26.874 | | E(DIHE)=7.357 E(IMPR)=10.668 E(VDW )=56.918 E(ELEC)=146.083 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=4.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15124.336 E(kin)=3065.929 temperature=176.245 | | Etotal =-18190.265 grad(E)=21.005 E(BOND)=1422.498 E(ANGL)=889.335 | | E(DIHE)=2851.297 E(IMPR)=190.853 E(VDW )=1404.952 E(ELEC)=-25049.706 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=91.570 | | 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)=-15106.327 E(kin)=3053.041 temperature=175.504 | | Etotal =-18159.368 grad(E)=20.987 E(BOND)=1405.156 E(ANGL)=909.468 | | E(DIHE)=2841.666 E(IMPR)=199.071 E(VDW )=1397.928 E(ELEC)=-25012.881 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=92.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.341 E(kin)=19.791 temperature=1.138 | | Etotal =22.717 grad(E)=0.239 E(BOND)=36.803 E(ANGL)=15.646 | | E(DIHE)=6.620 E(IMPR)=7.247 E(VDW )=11.007 E(ELEC)=35.985 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=4.674 | | 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)=-14968.650 E(kin)=3071.312 temperature=176.554 | | Etotal =-18039.962 grad(E)=21.212 E(BOND)=1415.156 E(ANGL)=933.120 | | E(DIHE)=2848.755 E(IMPR)=204.012 E(VDW )=1383.786 E(ELEC)=-24923.779 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=91.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.088 E(kin)=36.147 temperature=2.078 | | Etotal =143.186 grad(E)=0.345 E(BOND)=37.158 E(ANGL)=29.031 | | E(DIHE)=8.707 E(IMPR)=10.275 E(VDW )=47.960 E(ELEC)=136.485 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=4.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15132.728 E(kin)=3051.919 temperature=175.439 | | Etotal =-18184.647 grad(E)=21.144 E(BOND)=1373.083 E(ANGL)=954.115 | | E(DIHE)=2839.658 E(IMPR)=199.790 E(VDW )=1403.366 E(ELEC)=-25052.952 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=90.926 | | 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)=-15113.389 E(kin)=3045.400 temperature=175.065 | | Etotal =-18158.789 grad(E)=20.972 E(BOND)=1399.093 E(ANGL)=927.827 | | E(DIHE)=2841.820 E(IMPR)=195.202 E(VDW )=1398.788 E(ELEC)=-25021.821 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=93.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.968 E(kin)=20.888 temperature=1.201 | | Etotal =25.504 grad(E)=0.200 E(BOND)=35.641 E(ANGL)=23.660 | | E(DIHE)=6.028 E(IMPR)=7.748 E(VDW )=7.402 E(ELEC)=33.522 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=6.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15004.835 E(kin)=3064.834 temperature=176.182 | | Etotal =-18069.669 grad(E)=21.152 E(BOND)=1411.140 E(ANGL)=931.797 | | E(DIHE)=2847.021 E(IMPR)=201.809 E(VDW )=1387.537 E(ELEC)=-24948.289 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=92.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.254 E(kin)=34.856 temperature=2.004 | | Etotal =134.859 grad(E)=0.332 E(BOND)=37.436 E(ANGL)=27.880 | | E(DIHE)=8.658 E(IMPR)=10.428 E(VDW )=42.202 E(ELEC)=126.706 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=5.472 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00448 0.02480 0.00272 ang. mom. [amu A/ps] : -20509.18730 244539.04627 110342.53156 kin. ener. [Kcal/mol] : 0.22398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15462.190 E(kin)=2687.446 temperature=154.488 | | Etotal =-18149.636 grad(E)=21.307 E(BOND)=1363.380 E(ANGL)=987.780 | | E(DIHE)=2839.658 E(IMPR)=210.839 E(VDW )=1403.366 E(ELEC)=-25052.952 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=90.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15987.587 E(kin)=2614.169 temperature=150.275 | | Etotal =-18601.755 grad(E)=19.875 E(BOND)=1331.795 E(ANGL)=836.456 | | E(DIHE)=2846.189 E(IMPR)=175.001 E(VDW )=1449.206 E(ELEC)=-25335.699 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=90.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15817.813 E(kin)=2671.811 temperature=153.589 | | Etotal =-18489.624 grad(E)=20.033 E(BOND)=1330.559 E(ANGL)=868.012 | | E(DIHE)=2838.060 E(IMPR)=178.913 E(VDW )=1412.111 E(ELEC)=-25215.933 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=93.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.143 E(kin)=43.238 temperature=2.486 | | Etotal =114.081 grad(E)=0.369 E(BOND)=23.417 E(ANGL)=36.511 | | E(DIHE)=4.186 E(IMPR)=7.106 E(VDW )=19.898 E(ELEC)=80.260 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=7.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16066.762 E(kin)=2626.934 temperature=151.009 | | Etotal =-18693.696 grad(E)=19.386 E(BOND)=1302.070 E(ANGL)=815.559 | | E(DIHE)=2843.253 E(IMPR)=187.141 E(VDW )=1545.514 E(ELEC)=-25487.162 | | E(HARM)=0.000 E(CDIH)=8.409 E(NCS )=0.000 E(NOE )=91.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16039.094 E(kin)=2618.771 temperature=150.540 | | Etotal =-18657.865 grad(E)=19.635 E(BOND)=1313.564 E(ANGL)=818.427 | | E(DIHE)=2838.078 E(IMPR)=177.204 E(VDW )=1497.595 E(ELEC)=-25399.835 | | E(HARM)=0.000 E(CDIH)=7.779 E(NCS )=0.000 E(NOE )=89.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.336 E(kin)=19.143 temperature=1.100 | | Etotal =23.563 grad(E)=0.195 E(BOND)=18.946 E(ANGL)=14.288 | | E(DIHE)=6.402 E(IMPR)=7.098 E(VDW )=29.639 E(ELEC)=45.639 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15928.454 E(kin)=2645.291 temperature=152.064 | | Etotal =-18573.745 grad(E)=19.834 E(BOND)=1322.061 E(ANGL)=843.219 | | E(DIHE)=2838.069 E(IMPR)=178.059 E(VDW )=1454.853 E(ELEC)=-25307.884 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=91.195 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.500 E(kin)=42.676 temperature=2.453 | | Etotal =117.733 grad(E)=0.356 E(BOND)=22.932 E(ANGL)=37.193 | | E(DIHE)=5.408 E(IMPR)=7.153 E(VDW )=49.640 E(ELEC)=112.771 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=6.389 | | 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 797809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16079.744 E(kin)=2625.675 temperature=150.937 | | Etotal =-18705.419 grad(E)=19.532 E(BOND)=1301.338 E(ANGL)=824.059 | | E(DIHE)=2843.045 E(IMPR)=181.126 E(VDW )=1527.050 E(ELEC)=-25484.231 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=95.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16083.527 E(kin)=2611.092 temperature=150.098 | | Etotal =-18694.619 grad(E)=19.548 E(BOND)=1305.525 E(ANGL)=823.379 | | E(DIHE)=2840.137 E(IMPR)=178.222 E(VDW )=1534.882 E(ELEC)=-25476.389 | | E(HARM)=0.000 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=92.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.955 E(kin)=15.456 temperature=0.889 | | Etotal =16.508 grad(E)=0.159 E(BOND)=14.960 E(ANGL)=11.341 | | E(DIHE)=3.250 E(IMPR)=6.337 E(VDW )=11.987 E(ELEC)=18.926 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15980.145 E(kin)=2633.891 temperature=151.409 | | Etotal =-18614.036 grad(E)=19.739 E(BOND)=1316.549 E(ANGL)=836.606 | | E(DIHE)=2838.758 E(IMPR)=178.113 E(VDW )=1481.529 E(ELEC)=-25364.052 | | E(HARM)=0.000 E(CDIH)=6.749 E(NCS )=0.000 E(NOE )=91.712 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.891 E(kin)=39.417 temperature=2.266 | | Etotal =112.153 grad(E)=0.333 E(BOND)=22.044 E(ANGL)=32.443 | | E(DIHE)=4.896 E(IMPR)=6.893 E(VDW )=55.802 E(ELEC)=122.096 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=5.963 | | 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 798444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16088.439 E(kin)=2595.758 temperature=149.217 | | Etotal =-18684.198 grad(E)=19.694 E(BOND)=1334.105 E(ANGL)=829.153 | | E(DIHE)=2850.973 E(IMPR)=178.110 E(VDW )=1475.194 E(ELEC)=-25457.120 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=98.489 | | 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)=-16090.995 E(kin)=2610.088 temperature=150.041 | | Etotal =-18701.083 grad(E)=19.537 E(BOND)=1306.963 E(ANGL)=828.200 | | E(DIHE)=2852.184 E(IMPR)=178.216 E(VDW )=1499.084 E(ELEC)=-25464.835 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=92.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.619 E(kin)=18.534 temperature=1.065 | | Etotal =20.430 grad(E)=0.148 E(BOND)=16.845 E(ANGL)=16.805 | | E(DIHE)=5.330 E(IMPR)=6.930 E(VDW )=10.341 E(ELEC)=13.362 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=5.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16007.857 E(kin)=2627.941 temperature=151.067 | | Etotal =-18635.798 grad(E)=19.688 E(BOND)=1314.152 E(ANGL)=834.504 | | E(DIHE)=2842.115 E(IMPR)=178.139 E(VDW )=1485.918 E(ELEC)=-25389.248 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=91.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.280 E(kin)=36.843 temperature=2.118 | | Etotal =104.685 grad(E)=0.311 E(BOND)=21.275 E(ANGL)=29.551 | | E(DIHE)=7.673 E(IMPR)=6.902 E(VDW )=49.193 E(ELEC)=114.585 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=5.961 | | 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00959 -0.01829 0.02358 ang. mom. [amu A/ps] : -10792.56815 131803.07623 79605.66590 kin. ener. [Kcal/mol] : 0.34258 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16475.588 E(kin)=2172.785 temperature=124.902 | | Etotal =-18648.373 grad(E)=19.892 E(BOND)=1334.105 E(ANGL)=858.142 | | E(DIHE)=2850.973 E(IMPR)=184.946 E(VDW )=1475.194 E(ELEC)=-25457.120 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=98.489 | | 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 798557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16981.935 E(kin)=2186.894 temperature=125.713 | | Etotal =-19168.829 grad(E)=18.250 E(BOND)=1225.599 E(ANGL)=723.456 | | E(DIHE)=2842.572 E(IMPR)=170.418 E(VDW )=1487.484 E(ELEC)=-25711.341 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=88.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16774.161 E(kin)=2236.311 temperature=128.554 | | Etotal =-19010.472 grad(E)=18.578 E(BOND)=1234.066 E(ANGL)=757.132 | | E(DIHE)=2850.507 E(IMPR)=170.970 E(VDW )=1455.191 E(ELEC)=-25576.202 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=91.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.589 E(kin)=31.631 temperature=1.818 | | Etotal =136.089 grad(E)=0.411 E(BOND)=31.181 E(ANGL)=30.520 | | E(DIHE)=6.179 E(IMPR)=7.657 E(VDW )=14.955 E(ELEC)=87.384 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17053.286 E(kin)=2191.580 temperature=125.983 | | Etotal =-19244.867 grad(E)=17.742 E(BOND)=1227.368 E(ANGL)=674.097 | | E(DIHE)=2841.621 E(IMPR)=159.606 E(VDW )=1586.538 E(ELEC)=-25838.203 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=95.552 | | 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)=-17029.300 E(kin)=2182.714 temperature=125.473 | | Etotal =-19212.014 grad(E)=18.049 E(BOND)=1208.189 E(ANGL)=719.964 | | E(DIHE)=2841.765 E(IMPR)=160.049 E(VDW )=1535.317 E(ELEC)=-25776.299 | | E(HARM)=0.000 E(CDIH)=6.302 E(NCS )=0.000 E(NOE )=92.701 | | 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)=16.980 E(kin)=24.916 temperature=1.432 | | Etotal =26.503 grad(E)=0.276 E(BOND)=22.502 E(ANGL)=19.774 | | E(DIHE)=2.879 E(IMPR)=4.193 E(VDW )=26.956 E(ELEC)=30.911 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16901.730 E(kin)=2209.512 temperature=127.014 | | Etotal =-19111.243 grad(E)=18.314 E(BOND)=1221.127 E(ANGL)=738.548 | | E(DIHE)=2846.136 E(IMPR)=165.509 E(VDW )=1495.254 E(ELEC)=-25676.251 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=92.309 | | 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)=167.967 E(kin)=39.100 temperature=2.248 | | Etotal =140.592 grad(E)=0.439 E(BOND)=30.111 E(ANGL)=31.727 | | E(DIHE)=6.507 E(IMPR)=8.241 E(VDW )=45.609 E(ELEC)=119.605 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17076.844 E(kin)=2168.697 temperature=124.667 | | Etotal =-19245.542 grad(E)=17.915 E(BOND)=1243.606 E(ANGL)=722.841 | | E(DIHE)=2828.019 E(IMPR)=156.487 E(VDW )=1545.113 E(ELEC)=-25835.907 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=89.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17056.313 E(kin)=2177.159 temperature=125.154 | | Etotal =-19233.472 grad(E)=17.987 E(BOND)=1218.416 E(ANGL)=716.875 | | E(DIHE)=2838.850 E(IMPR)=159.805 E(VDW )=1595.655 E(ELEC)=-25861.242 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=92.548 | | 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)=14.815 E(kin)=16.963 temperature=0.975 | | Etotal =22.736 grad(E)=0.173 E(BOND)=18.978 E(ANGL)=11.121 | | E(DIHE)=4.133 E(IMPR)=5.341 E(VDW )=24.980 E(ELEC)=24.792 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=3.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16953.258 E(kin)=2198.728 temperature=126.394 | | Etotal =-19151.986 grad(E)=18.205 E(BOND)=1220.224 E(ANGL)=731.324 | | E(DIHE)=2843.707 E(IMPR)=163.608 E(VDW )=1528.721 E(ELEC)=-25737.914 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=92.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.538 E(kin)=36.711 temperature=2.110 | | Etotal =129.111 grad(E)=0.403 E(BOND)=26.947 E(ANGL)=28.578 | | E(DIHE)=6.762 E(IMPR)=7.875 E(VDW )=61.926 E(ELEC)=131.707 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=4.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17049.538 E(kin)=2168.948 temperature=124.682 | | Etotal =-19218.487 grad(E)=18.179 E(BOND)=1252.876 E(ANGL)=745.925 | | E(DIHE)=2839.618 E(IMPR)=166.576 E(VDW )=1537.667 E(ELEC)=-25861.224 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=92.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17071.772 E(kin)=2171.439 temperature=124.825 | | Etotal =-19243.211 grad(E)=17.964 E(BOND)=1211.059 E(ANGL)=729.739 | | E(DIHE)=2832.295 E(IMPR)=157.334 E(VDW )=1529.289 E(ELEC)=-25801.243 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=92.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.004 E(kin)=13.198 temperature=0.759 | | Etotal =17.671 grad(E)=0.090 E(BOND)=22.522 E(ANGL)=14.517 | | E(DIHE)=6.011 E(IMPR)=4.661 E(VDW )=10.084 E(ELEC)=24.874 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=4.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16982.887 E(kin)=2191.906 temperature=126.001 | | Etotal =-19174.792 grad(E)=18.145 E(BOND)=1217.933 E(ANGL)=730.928 | | E(DIHE)=2840.854 E(IMPR)=162.039 E(VDW )=1528.863 E(ELEC)=-25753.747 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=92.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.249 E(kin)=34.554 temperature=1.986 | | Etotal =118.915 grad(E)=0.367 E(BOND)=26.214 E(ANGL)=25.801 | | E(DIHE)=8.231 E(IMPR)=7.702 E(VDW )=53.867 E(ELEC)=117.969 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=4.173 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00323 0.03015 0.02609 ang. mom. [amu A/ps] : 31543.59351 171390.12481 118081.76175 kin. ener. [Kcal/mol] : 0.55796 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17460.055 E(kin)=1735.209 temperature=99.748 | | Etotal =-19195.264 grad(E)=18.294 E(BOND)=1252.876 E(ANGL)=769.148 | | E(DIHE)=2839.618 E(IMPR)=166.576 E(VDW )=1537.667 E(ELEC)=-25861.224 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=92.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17945.582 E(kin)=1766.733 temperature=101.560 | | Etotal =-19712.315 grad(E)=16.068 E(BOND)=1150.300 E(ANGL)=634.332 | | E(DIHE)=2825.827 E(IMPR)=142.636 E(VDW )=1574.864 E(ELEC)=-26141.970 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=97.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17751.833 E(kin)=1798.627 temperature=103.394 | | Etotal =-19550.460 grad(E)=16.700 E(BOND)=1134.518 E(ANGL)=654.980 | | E(DIHE)=2834.459 E(IMPR)=148.653 E(VDW )=1527.542 E(ELEC)=-25948.633 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=92.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.836 E(kin)=29.958 temperature=1.722 | | Etotal =129.915 grad(E)=0.465 E(BOND)=27.919 E(ANGL)=30.285 | | E(DIHE)=5.884 E(IMPR)=5.719 E(VDW )=28.586 E(ELEC)=100.961 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=4.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18046.089 E(kin)=1754.672 temperature=100.867 | | Etotal =-19800.761 grad(E)=15.858 E(BOND)=1125.785 E(ANGL)=591.731 | | E(DIHE)=2827.944 E(IMPR)=144.197 E(VDW )=1663.975 E(ELEC)=-26253.317 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=92.336 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18004.016 E(kin)=1751.520 temperature=100.686 | | Etotal =-19755.536 grad(E)=16.146 E(BOND)=1113.274 E(ANGL)=620.216 | | E(DIHE)=2828.878 E(IMPR)=144.341 E(VDW )=1632.090 E(ELEC)=-26195.303 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=95.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.468 E(kin)=12.381 temperature=0.712 | | Etotal =28.433 grad(E)=0.221 E(BOND)=25.781 E(ANGL)=14.322 | | E(DIHE)=3.493 E(IMPR)=3.573 E(VDW )=26.140 E(ELEC)=48.464 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=3.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17877.924 E(kin)=1775.074 temperature=102.040 | | Etotal =-19652.998 grad(E)=16.423 E(BOND)=1123.896 E(ANGL)=637.598 | | E(DIHE)=2831.668 E(IMPR)=146.497 E(VDW )=1579.816 E(ELEC)=-26071.968 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=93.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.470 E(kin)=32.866 temperature=1.889 | | Etotal =139.130 grad(E)=0.457 E(BOND)=28.895 E(ANGL)=29.382 | | E(DIHE)=5.586 E(IMPR)=5.233 E(VDW )=59.015 E(ELEC)=146.569 | | E(HARM)=0.000 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=4.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18029.623 E(kin)=1755.969 temperature=100.942 | | Etotal =-19785.592 grad(E)=16.011 E(BOND)=1095.233 E(ANGL)=607.590 | | E(DIHE)=2837.237 E(IMPR)=135.705 E(VDW )=1685.336 E(ELEC)=-26242.557 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=91.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18033.188 E(kin)=1737.722 temperature=99.893 | | Etotal =-19770.910 grad(E)=16.079 E(BOND)=1106.892 E(ANGL)=615.535 | | E(DIHE)=2836.892 E(IMPR)=137.633 E(VDW )=1678.283 E(ELEC)=-26241.753 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=90.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.151 E(kin)=8.957 temperature=0.515 | | Etotal =9.922 grad(E)=0.109 E(BOND)=22.738 E(ANGL)=7.841 | | E(DIHE)=3.957 E(IMPR)=4.385 E(VDW )=11.648 E(ELEC)=23.773 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=2.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17929.679 E(kin)=1762.623 temperature=101.324 | | Etotal =-19692.302 grad(E)=16.308 E(BOND)=1118.228 E(ANGL)=630.244 | | E(DIHE)=2833.410 E(IMPR)=143.542 E(VDW )=1612.638 E(ELEC)=-26128.563 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=92.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.713 E(kin)=32.510 temperature=1.869 | | Etotal =126.599 grad(E)=0.412 E(BOND)=28.164 E(ANGL)=26.536 | | E(DIHE)=5.664 E(IMPR)=6.490 E(VDW )=67.244 E(ELEC)=144.624 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=4.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18000.720 E(kin)=1725.736 temperature=99.204 | | Etotal =-19726.456 grad(E)=16.184 E(BOND)=1124.541 E(ANGL)=632.752 | | E(DIHE)=2845.350 E(IMPR)=158.368 E(VDW )=1660.906 E(ELEC)=-26245.324 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=92.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18028.004 E(kin)=1735.427 temperature=99.761 | | Etotal =-19763.431 grad(E)=16.082 E(BOND)=1104.003 E(ANGL)=618.614 | | E(DIHE)=2839.633 E(IMPR)=144.080 E(VDW )=1656.183 E(ELEC)=-26223.405 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=92.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.990 E(kin)=10.733 temperature=0.617 | | Etotal =19.266 grad(E)=0.111 E(BOND)=23.354 E(ANGL)=9.450 | | E(DIHE)=5.304 E(IMPR)=5.838 E(VDW )=8.845 E(ELEC)=23.005 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=2.815 | | 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)=-17954.260 E(kin)=1755.824 temperature=100.933 | | Etotal =-19710.084 grad(E)=16.252 E(BOND)=1114.672 E(ANGL)=627.336 | | E(DIHE)=2834.965 E(IMPR)=143.677 E(VDW )=1623.524 E(ELEC)=-26152.274 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=92.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.913 E(kin)=30.986 temperature=1.781 | | Etotal =114.288 grad(E)=0.374 E(BOND)=27.734 E(ANGL)=23.996 | | E(DIHE)=6.193 E(IMPR)=6.338 E(VDW )=61.371 E(ELEC)=132.310 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : -0.02282 -0.00480 -0.01344 ang. mom. [amu A/ps] : 57516.52289-122981.88977 67401.89324 kin. ener. [Kcal/mol] : 0.25263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18425.324 E(kin)=1301.132 temperature=74.795 | | Etotal =-19726.456 grad(E)=16.184 E(BOND)=1124.541 E(ANGL)=632.752 | | E(DIHE)=2845.350 E(IMPR)=158.368 E(VDW )=1660.906 E(ELEC)=-26245.324 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=92.659 | | 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 807774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18937.619 E(kin)=1327.727 temperature=76.324 | | Etotal =-20265.346 grad(E)=13.770 E(BOND)=994.728 E(ANGL)=512.859 | | E(DIHE)=2839.002 E(IMPR)=112.344 E(VDW )=1685.012 E(ELEC)=-26504.126 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=88.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18744.554 E(kin)=1367.013 temperature=78.583 | | Etotal =-20111.566 grad(E)=14.361 E(BOND)=1018.802 E(ANGL)=545.486 | | E(DIHE)=2841.124 E(IMPR)=127.555 E(VDW )=1639.340 E(ELEC)=-26379.737 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=90.523 | | 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)=158.315 E(kin)=34.105 temperature=1.961 | | Etotal =133.068 grad(E)=0.453 E(BOND)=26.736 E(ANGL)=27.364 | | E(DIHE)=4.418 E(IMPR)=8.136 E(VDW )=15.427 E(ELEC)=85.138 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=2.003 | | 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 808785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18990.280 E(kin)=1311.606 temperature=75.398 | | Etotal =-20301.886 grad(E)=13.687 E(BOND)=1019.820 E(ANGL)=503.419 | | E(DIHE)=2829.564 E(IMPR)=133.845 E(VDW )=1724.107 E(ELEC)=-26605.487 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=87.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18957.782 E(kin)=1310.712 temperature=75.346 | | Etotal =-20268.495 grad(E)=13.834 E(BOND)=1001.252 E(ANGL)=518.956 | | E(DIHE)=2834.904 E(IMPR)=118.544 E(VDW )=1734.374 E(ELEC)=-26571.358 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=89.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.725 E(kin)=13.777 temperature=0.792 | | Etotal =23.378 grad(E)=0.186 E(BOND)=19.218 E(ANGL)=8.979 | | E(DIHE)=4.276 E(IMPR)=5.059 E(VDW )=24.230 E(ELEC)=37.846 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=2.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18851.168 E(kin)=1338.863 temperature=76.964 | | Etotal =-20190.031 grad(E)=14.097 E(BOND)=1010.027 E(ANGL)=532.221 | | E(DIHE)=2838.014 E(IMPR)=123.050 E(VDW )=1686.857 E(ELEC)=-26475.547 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=90.167 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.043 E(kin)=38.326 temperature=2.203 | | Etotal =123.626 grad(E)=0.435 E(BOND)=24.881 E(ANGL)=24.304 | | E(DIHE)=5.345 E(IMPR)=8.136 E(VDW )=51.676 E(ELEC)=116.276 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=2.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19009.851 E(kin)=1312.557 temperature=75.452 | | Etotal =-20322.408 grad(E)=13.536 E(BOND)=1020.114 E(ANGL)=526.785 | | E(DIHE)=2826.652 E(IMPR)=123.647 E(VDW )=1706.417 E(ELEC)=-26617.291 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=86.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18993.890 E(kin)=1307.099 temperature=75.138 | | Etotal =-20300.989 grad(E)=13.724 E(BOND)=1003.105 E(ANGL)=519.590 | | E(DIHE)=2823.615 E(IMPR)=120.738 E(VDW )=1720.259 E(ELEC)=-26582.384 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=89.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.553 E(kin)=11.627 temperature=0.668 | | Etotal =13.667 grad(E)=0.116 E(BOND)=19.458 E(ANGL)=7.120 | | E(DIHE)=3.698 E(IMPR)=4.281 E(VDW )=7.797 E(ELEC)=19.372 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=1.792 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18898.742 E(kin)=1328.275 temperature=76.356 | | Etotal =-20227.017 grad(E)=13.973 E(BOND)=1007.720 E(ANGL)=528.011 | | E(DIHE)=2833.214 E(IMPR)=122.279 E(VDW )=1697.991 E(ELEC)=-26511.159 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=89.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.410 E(kin)=35.335 temperature=2.031 | | Etotal =113.961 grad(E)=0.402 E(BOND)=23.443 E(ANGL)=21.122 | | E(DIHE)=8.348 E(IMPR)=7.171 E(VDW )=45.260 E(ELEC)=108.051 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=2.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18986.763 E(kin)=1292.380 temperature=74.292 | | Etotal =-20279.143 grad(E)=13.900 E(BOND)=1021.369 E(ANGL)=536.614 | | E(DIHE)=2819.800 E(IMPR)=125.493 E(VDW )=1733.477 E(ELEC)=-26613.103 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=93.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19000.879 E(kin)=1301.743 temperature=74.831 | | Etotal =-20302.622 grad(E)=13.711 E(BOND)=995.175 E(ANGL)=524.069 | | E(DIHE)=2827.247 E(IMPR)=119.359 E(VDW )=1716.074 E(ELEC)=-26577.108 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=87.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.003 E(kin)=7.866 temperature=0.452 | | Etotal =13.071 grad(E)=0.132 E(BOND)=16.786 E(ANGL)=8.755 | | E(DIHE)=2.521 E(IMPR)=4.856 E(VDW )=11.181 E(ELEC)=24.427 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=3.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18924.276 E(kin)=1321.642 temperature=75.974 | | Etotal =-20245.918 grad(E)=13.907 E(BOND)=1004.583 E(ANGL)=527.026 | | E(DIHE)=2831.723 E(IMPR)=121.549 E(VDW )=1702.512 E(ELEC)=-26527.647 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=89.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.931 E(kin)=32.922 temperature=1.893 | | Etotal =104.187 grad(E)=0.372 E(BOND)=22.630 E(ANGL)=18.886 | | E(DIHE)=7.780 E(IMPR)=6.787 E(VDW )=40.360 E(ELEC)=98.594 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=2.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : -0.00299 0.01018 -0.00190 ang. mom. [amu A/ps] : 28017.57833 96316.15714 43588.68677 kin. ener. [Kcal/mol] : 0.04048 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19391.631 E(kin)=887.513 temperature=51.019 | | Etotal =-20279.143 grad(E)=13.900 E(BOND)=1021.369 E(ANGL)=536.614 | | E(DIHE)=2819.800 E(IMPR)=125.493 E(VDW )=1733.477 E(ELEC)=-26613.103 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=93.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19881.341 E(kin)=891.812 temperature=51.266 | | Etotal =-20773.153 grad(E)=11.269 E(BOND)=913.574 E(ANGL)=421.404 | | E(DIHE)=2818.740 E(IMPR)=95.600 E(VDW )=1715.920 E(ELEC)=-26831.079 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=89.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19702.310 E(kin)=929.082 temperature=53.408 | | Etotal =-20631.393 grad(E)=11.919 E(BOND)=913.786 E(ANGL)=448.392 | | E(DIHE)=2822.168 E(IMPR)=103.798 E(VDW )=1695.657 E(ELEC)=-26708.833 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=88.508 | | 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)=148.509 E(kin)=32.171 temperature=1.849 | | Etotal =122.016 grad(E)=0.527 E(BOND)=27.300 E(ANGL)=29.947 | | E(DIHE)=3.954 E(IMPR)=5.281 E(VDW )=16.629 E(ELEC)=79.295 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=4.158 | | 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 812594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19931.158 E(kin)=874.105 temperature=50.248 | | Etotal =-20805.264 grad(E)=11.014 E(BOND)=909.485 E(ANGL)=405.144 | | E(DIHE)=2826.524 E(IMPR)=103.681 E(VDW )=1809.598 E(ELEC)=-26951.169 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=88.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19915.678 E(kin)=875.200 temperature=50.311 | | Etotal =-20790.878 grad(E)=11.274 E(BOND)=902.437 E(ANGL)=423.493 | | E(DIHE)=2821.707 E(IMPR)=97.647 E(VDW )=1783.236 E(ELEC)=-26912.376 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=89.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.637 E(kin)=11.463 temperature=0.659 | | Etotal =13.897 grad(E)=0.220 E(BOND)=24.477 E(ANGL)=9.147 | | E(DIHE)=2.797 E(IMPR)=3.510 E(VDW )=36.050 E(ELEC)=53.436 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.701 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19808.994 E(kin)=902.141 temperature=51.859 | | Etotal =-20711.135 grad(E)=11.597 E(BOND)=908.111 E(ANGL)=435.942 | | E(DIHE)=2821.938 E(IMPR)=100.723 E(VDW )=1739.447 E(ELEC)=-26810.604 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=88.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.963 E(kin)=36.180 temperature=2.080 | | Etotal =117.896 grad(E)=0.517 E(BOND)=26.541 E(ANGL)=25.401 | | E(DIHE)=3.433 E(IMPR)=5.437 E(VDW )=52.015 E(ELEC)=122.184 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=3.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19937.230 E(kin)=871.964 temperature=50.125 | | Etotal =-20809.193 grad(E)=11.196 E(BOND)=894.395 E(ANGL)=414.928 | | E(DIHE)=2835.699 E(IMPR)=96.642 E(VDW )=1794.284 E(ELEC)=-26937.959 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=88.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19942.199 E(kin)=870.771 temperature=50.056 | | Etotal =-20812.970 grad(E)=11.198 E(BOND)=893.822 E(ANGL)=420.666 | | E(DIHE)=2828.396 E(IMPR)=99.184 E(VDW )=1807.253 E(ELEC)=-26955.258 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=89.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.997 E(kin)=9.377 temperature=0.539 | | Etotal =9.791 grad(E)=0.135 E(BOND)=23.957 E(ANGL)=8.787 | | E(DIHE)=3.297 E(IMPR)=2.736 E(VDW )=12.940 E(ELEC)=26.072 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=2.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19853.396 E(kin)=891.684 temperature=51.258 | | Etotal =-20745.080 grad(E)=11.464 E(BOND)=903.348 E(ANGL)=430.850 | | E(DIHE)=2824.090 E(IMPR)=100.210 E(VDW )=1762.049 E(ELEC)=-26858.822 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=89.003 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.650 E(kin)=33.476 temperature=1.924 | | Etotal =107.716 grad(E)=0.469 E(BOND)=26.576 E(ANGL)=22.533 | | E(DIHE)=4.555 E(IMPR)=4.768 E(VDW )=53.677 E(ELEC)=121.775 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=2.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19902.698 E(kin)=850.356 temperature=48.883 | | Etotal =-20753.054 grad(E)=11.559 E(BOND)=911.239 E(ANGL)=440.699 | | E(DIHE)=2831.630 E(IMPR)=110.853 E(VDW )=1789.048 E(ELEC)=-26927.345 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=86.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19924.790 E(kin)=865.284 temperature=49.741 | | Etotal =-20790.074 grad(E)=11.257 E(BOND)=895.051 E(ANGL)=422.457 | | E(DIHE)=2834.950 E(IMPR)=101.839 E(VDW )=1782.585 E(ELEC)=-26919.464 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=87.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.224 E(kin)=6.440 temperature=0.370 | | Etotal =13.897 grad(E)=0.120 E(BOND)=24.001 E(ANGL)=9.370 | | E(DIHE)=2.553 E(IMPR)=3.348 E(VDW )=11.085 E(ELEC)=26.516 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19871.244 E(kin)=885.084 temperature=50.879 | | Etotal =-20756.329 grad(E)=11.412 E(BOND)=901.274 E(ANGL)=428.752 | | E(DIHE)=2826.805 E(IMPR)=100.617 E(VDW )=1767.183 E(ELEC)=-26873.983 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=88.742 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.258 E(kin)=31.330 temperature=1.801 | | Etotal =95.551 grad(E)=0.420 E(BOND)=26.204 E(ANGL)=20.395 | | E(DIHE)=6.269 E(IMPR)=4.511 E(VDW )=47.652 E(ELEC)=109.486 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=3.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77734 -6.87981 5.39567 velocity [A/ps] : -0.00226 0.00952 0.02258 ang. mom. [amu A/ps] : -4156.11805 8473.78982 2009.43922 kin. ener. [Kcal/mol] : 0.21112 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20313.942 E(kin)=439.112 temperature=25.242 | | Etotal =-20753.054 grad(E)=11.559 E(BOND)=911.239 E(ANGL)=440.699 | | E(DIHE)=2831.630 E(IMPR)=110.853 E(VDW )=1789.048 E(ELEC)=-26927.345 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=86.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20806.411 E(kin)=457.509 temperature=26.300 | | Etotal =-21263.920 grad(E)=7.922 E(BOND)=796.252 E(ANGL)=330.400 | | E(DIHE)=2826.106 E(IMPR)=78.195 E(VDW )=1786.477 E(ELEC)=-27171.339 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=86.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20630.323 E(kin)=494.890 temperature=28.449 | | Etotal =-21125.213 grad(E)=8.663 E(BOND)=807.138 E(ANGL)=349.553 | | E(DIHE)=2829.375 E(IMPR)=85.185 E(VDW )=1751.219 E(ELEC)=-27037.836 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=86.461 | | 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)=148.478 E(kin)=34.149 temperature=1.963 | | Etotal =120.199 grad(E)=0.732 E(BOND)=20.495 E(ANGL)=21.714 | | E(DIHE)=2.747 E(IMPR)=6.117 E(VDW )=19.437 E(ELEC)=77.984 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=2.160 | | 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 813940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20859.760 E(kin)=437.785 temperature=25.166 | | Etotal =-21297.544 grad(E)=7.670 E(BOND)=800.881 E(ANGL)=314.355 | | E(DIHE)=2822.196 E(IMPR)=79.439 E(VDW )=1857.624 E(ELEC)=-27263.594 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=87.903 | | 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)=-20840.831 E(kin)=440.831 temperature=25.341 | | Etotal =-21281.662 grad(E)=7.792 E(BOND)=789.054 E(ANGL)=326.403 | | E(DIHE)=2823.506 E(IMPR)=77.737 E(VDW )=1837.504 E(ELEC)=-27226.938 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=87.629 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.378 E(kin)=8.277 temperature=0.476 | | Etotal =13.303 grad(E)=0.233 E(BOND)=11.328 E(ANGL)=7.011 | | E(DIHE)=1.236 E(IMPR)=1.224 E(VDW )=21.625 E(ELEC)=29.392 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=1.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20735.577 E(kin)=467.861 temperature=26.895 | | Etotal =-21203.438 grad(E)=8.227 E(BOND)=798.096 E(ANGL)=337.978 | | E(DIHE)=2826.440 E(IMPR)=81.461 E(VDW )=1794.361 E(ELEC)=-27132.387 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=87.045 | | 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)=148.966 E(kin)=36.714 temperature=2.111 | | Etotal =115.894 grad(E)=0.696 E(BOND)=18.866 E(ANGL)=19.857 | | E(DIHE)=3.626 E(IMPR)=5.773 E(VDW )=47.791 E(ELEC)=111.412 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=2.099 | | 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 815378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20856.531 E(kin)=438.160 temperature=25.188 | | Etotal =-21294.690 grad(E)=7.676 E(BOND)=791.880 E(ANGL)=325.319 | | E(DIHE)=2813.165 E(IMPR)=76.402 E(VDW )=1839.397 E(ELEC)=-27231.155 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=86.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20861.148 E(kin)=434.538 temperature=24.979 | | Etotal =-21295.687 grad(E)=7.704 E(BOND)=791.809 E(ANGL)=325.222 | | E(DIHE)=2817.451 E(IMPR)=75.078 E(VDW )=1849.519 E(ELEC)=-27245.313 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=87.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.751 E(kin)=6.020 temperature=0.346 | | Etotal =6.577 grad(E)=0.142 E(BOND)=11.081 E(ANGL)=5.733 | | E(DIHE)=2.566 E(IMPR)=1.409 E(VDW )=14.061 E(ELEC)=19.967 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=1.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20777.434 E(kin)=456.753 temperature=26.256 | | Etotal =-21234.187 grad(E)=8.053 E(BOND)=796.000 E(ANGL)=333.726 | | E(DIHE)=2823.444 E(IMPR)=79.333 E(VDW )=1812.747 E(ELEC)=-27170.029 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=87.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.279 E(kin)=34.021 temperature=1.956 | | Etotal =104.211 grad(E)=0.625 E(BOND)=16.941 E(ANGL)=17.607 | | E(DIHE)=5.377 E(IMPR)=5.651 E(VDW )=47.588 E(ELEC)=106.027 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=1.870 | | 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 816517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20830.062 E(kin)=421.299 temperature=24.218 | | Etotal =-21251.361 grad(E)=8.073 E(BOND)=803.399 E(ANGL)=343.285 | | E(DIHE)=2816.239 E(IMPR)=78.353 E(VDW )=1824.809 E(ELEC)=-27209.201 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=88.343 | | 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)=-20848.161 E(kin)=431.470 temperature=24.803 | | Etotal =-21279.631 grad(E)=7.761 E(BOND)=787.844 E(ANGL)=331.598 | | E(DIHE)=2816.939 E(IMPR)=76.007 E(VDW )=1824.758 E(ELEC)=-27207.145 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=86.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.572 E(kin)=5.078 temperature=0.292 | | Etotal =10.702 grad(E)=0.101 E(BOND)=9.824 E(ANGL)=5.676 | | E(DIHE)=2.517 E(IMPR)=1.706 E(VDW )=8.215 E(ELEC)=17.458 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=2.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20795.116 E(kin)=450.432 temperature=25.893 | | Etotal =-21245.548 grad(E)=7.980 E(BOND)=793.961 E(ANGL)=333.194 | | E(DIHE)=2821.818 E(IMPR)=78.502 E(VDW )=1815.750 E(ELEC)=-27179.308 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=87.065 | | 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)=121.151 E(kin)=31.534 temperature=1.813 | | Etotal =92.524 grad(E)=0.558 E(BOND)=15.870 E(ANGL)=15.537 | | E(DIHE)=5.586 E(IMPR)=5.172 E(VDW )=41.742 E(ELEC)=93.626 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=1.980 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77734 -6.87981 5.39567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 =-21251.361 grad(E)=8.073 E(BOND)=803.399 E(ANGL)=343.285 | | E(DIHE)=2816.239 E(IMPR)=78.353 E(VDW )=1824.809 E(ELEC)=-27209.201 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=88.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21259.312 grad(E)=7.831 E(BOND)=799.510 E(ANGL)=339.977 | | E(DIHE)=2816.214 E(IMPR)=77.685 E(VDW )=1824.666 E(ELEC)=-27209.077 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=88.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21319.933 grad(E)=5.808 E(BOND)=768.721 E(ANGL)=315.221 | | E(DIHE)=2816.049 E(IMPR)=73.201 E(VDW )=1823.464 E(ELEC)=-27207.962 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=88.228 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21385.336 grad(E)=4.582 E(BOND)=724.310 E(ANGL)=293.021 | | E(DIHE)=2816.160 E(IMPR)=74.314 E(VDW )=1821.051 E(ELEC)=-27205.070 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=87.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21406.566 grad(E)=6.919 E(BOND)=700.085 E(ANGL)=285.687 | | E(DIHE)=2816.055 E(IMPR)=87.220 E(VDW )=1818.153 E(ELEC)=-27204.628 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=87.847 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21413.944 grad(E)=4.325 E(BOND)=705.812 E(ANGL)=287.401 | | E(DIHE)=2816.065 E(IMPR)=71.636 E(VDW )=1819.076 E(ELEC)=-27204.776 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=87.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21447.599 grad(E)=2.299 E(BOND)=691.977 E(ANGL)=278.184 | | E(DIHE)=2816.043 E(IMPR)=64.749 E(VDW )=1816.320 E(ELEC)=-27205.758 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=87.763 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21451.425 grad(E)=2.699 E(BOND)=690.788 E(ANGL)=276.183 | | E(DIHE)=2816.081 E(IMPR)=65.634 E(VDW )=1815.146 E(ELEC)=-27206.225 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=87.715 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21465.103 grad(E)=2.906 E(BOND)=686.385 E(ANGL)=273.147 | | E(DIHE)=2816.040 E(IMPR)=64.326 E(VDW )=1812.926 E(ELEC)=-27208.251 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=87.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21465.157 grad(E)=2.730 E(BOND)=686.500 E(ANGL)=273.222 | | E(DIHE)=2816.033 E(IMPR)=63.813 E(VDW )=1813.051 E(ELEC)=-27208.131 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=87.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21477.353 grad(E)=3.231 E(BOND)=682.222 E(ANGL)=270.066 | | E(DIHE)=2815.973 E(IMPR)=65.403 E(VDW )=1810.524 E(ELEC)=-27211.348 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=87.129 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21477.508 grad(E)=2.893 E(BOND)=682.399 E(ANGL)=270.237 | | E(DIHE)=2815.974 E(IMPR)=64.289 E(VDW )=1810.765 E(ELEC)=-27211.025 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=87.162 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21494.592 grad(E)=1.738 E(BOND)=679.808 E(ANGL)=266.576 | | E(DIHE)=2815.780 E(IMPR)=60.537 E(VDW )=1808.378 E(ELEC)=-27215.106 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=86.816 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21497.528 grad(E)=2.168 E(BOND)=680.587 E(ANGL)=265.822 | | E(DIHE)=2815.738 E(IMPR)=61.654 E(VDW )=1807.079 E(ELEC)=-27217.621 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=86.619 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21512.109 grad(E)=1.856 E(BOND)=679.664 E(ANGL)=261.690 | | E(DIHE)=2815.833 E(IMPR)=60.506 E(VDW )=1804.812 E(ELEC)=-27223.682 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=86.211 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21513.518 grad(E)=2.475 E(BOND)=680.901 E(ANGL)=260.902 | | E(DIHE)=2815.909 E(IMPR)=61.939 E(VDW )=1803.984 E(ELEC)=-27226.227 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=86.049 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21527.030 grad(E)=3.547 E(BOND)=683.536 E(ANGL)=258.244 | | E(DIHE)=2816.132 E(IMPR)=64.266 E(VDW )=1801.069 E(ELEC)=-27238.575 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=85.320 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21527.362 grad(E)=3.054 E(BOND)=682.798 E(ANGL)=258.325 | | E(DIHE)=2816.094 E(IMPR)=62.561 E(VDW )=1801.401 E(ELEC)=-27236.926 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=85.414 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21543.085 grad(E)=2.102 E(BOND)=685.165 E(ANGL)=257.936 | | E(DIHE)=2816.209 E(IMPR)=60.172 E(VDW )=1799.193 E(ELEC)=-27249.448 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=84.786 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21543.380 grad(E)=2.382 E(BOND)=686.003 E(ANGL)=258.256 | | E(DIHE)=2816.239 E(IMPR)=61.006 E(VDW )=1798.924 E(ELEC)=-27251.408 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=84.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.608 grad(E)=1.721 E(BOND)=686.547 E(ANGL)=257.338 | | E(DIHE)=2815.998 E(IMPR)=59.290 E(VDW )=1797.550 E(ELEC)=-27260.559 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=84.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21558.529 grad(E)=2.324 E(BOND)=688.674 E(ANGL)=257.652 | | E(DIHE)=2815.897 E(IMPR)=60.769 E(VDW )=1796.999 E(ELEC)=-27265.603 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=84.183 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21558.203 grad(E)=4.762 E(BOND)=693.804 E(ANGL)=256.445 | | E(DIHE)=2815.698 E(IMPR)=69.872 E(VDW )=1796.166 E(ELEC)=-27277.147 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=83.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-21565.652 grad(E)=2.041 E(BOND)=689.953 E(ANGL)=256.358 | | E(DIHE)=2815.781 E(IMPR)=60.143 E(VDW )=1796.441 E(ELEC)=-27271.320 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=83.987 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21572.548 grad(E)=1.287 E(BOND)=689.752 E(ANGL)=254.922 | | E(DIHE)=2815.706 E(IMPR)=58.689 E(VDW )=1796.248 E(ELEC)=-27274.758 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=83.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21573.032 grad(E)=1.581 E(BOND)=690.181 E(ANGL)=254.748 | | E(DIHE)=2815.690 E(IMPR)=59.189 E(VDW )=1796.224 E(ELEC)=-27275.938 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=83.808 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21579.827 grad(E)=1.238 E(BOND)=688.332 E(ANGL)=253.685 | | E(DIHE)=2815.451 E(IMPR)=58.321 E(VDW )=1796.231 E(ELEC)=-27278.601 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=83.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-21582.545 grad(E)=1.942 E(BOND)=687.685 E(ANGL)=253.402 | | E(DIHE)=2815.213 E(IMPR)=59.721 E(VDW )=1796.406 E(ELEC)=-27281.646 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=83.700 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-21590.376 grad(E)=2.400 E(BOND)=685.517 E(ANGL)=253.750 | | E(DIHE)=2814.749 E(IMPR)=61.017 E(VDW )=1796.944 E(ELEC)=-27289.241 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=83.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21590.629 grad(E)=2.018 E(BOND)=685.564 E(ANGL)=253.490 | | E(DIHE)=2814.812 E(IMPR)=59.947 E(VDW )=1796.821 E(ELEC)=-27288.104 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=83.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21598.327 grad(E)=1.615 E(BOND)=684.159 E(ANGL)=254.036 | | E(DIHE)=2814.710 E(IMPR)=58.891 E(VDW )=1797.455 E(ELEC)=-27294.904 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=84.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21598.344 grad(E)=1.539 E(BOND)=684.124 E(ANGL)=253.958 | | E(DIHE)=2814.712 E(IMPR)=58.742 E(VDW )=1797.415 E(ELEC)=-27294.596 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=84.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-21602.941 grad(E)=1.688 E(BOND)=682.724 E(ANGL)=253.253 | | E(DIHE)=2814.629 E(IMPR)=58.736 E(VDW )=1797.968 E(ELEC)=-27297.715 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=84.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21602.944 grad(E)=1.732 E(BOND)=682.714 E(ANGL)=253.251 | | E(DIHE)=2814.628 E(IMPR)=58.805 E(VDW )=1797.985 E(ELEC)=-27297.796 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=84.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.464 grad(E)=1.440 E(BOND)=681.947 E(ANGL)=252.521 | | E(DIHE)=2814.528 E(IMPR)=58.132 E(VDW )=1798.741 E(ELEC)=-27300.987 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=84.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21607.465 grad(E)=1.414 E(BOND)=681.945 E(ANGL)=252.523 | | E(DIHE)=2814.530 E(IMPR)=58.093 E(VDW )=1798.727 E(ELEC)=-27300.933 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=84.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21612.381 grad(E)=1.079 E(BOND)=681.348 E(ANGL)=251.306 | | E(DIHE)=2814.446 E(IMPR)=57.643 E(VDW )=1799.297 E(ELEC)=-27304.172 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=84.824 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21615.621 grad(E)=1.644 E(BOND)=682.170 E(ANGL)=250.484 | | E(DIHE)=2814.359 E(IMPR)=58.541 E(VDW )=1800.467 E(ELEC)=-27309.654 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=85.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21617.415 grad(E)=3.273 E(BOND)=685.894 E(ANGL)=250.388 | | E(DIHE)=2814.315 E(IMPR)=62.687 E(VDW )=1802.942 E(ELEC)=-27322.189 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=85.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-21620.205 grad(E)=1.693 E(BOND)=683.771 E(ANGL)=250.015 | | E(DIHE)=2814.308 E(IMPR)=58.344 E(VDW )=1801.775 E(ELEC)=-27316.716 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=85.195 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21625.913 grad(E)=1.169 E(BOND)=685.611 E(ANGL)=249.638 | | E(DIHE)=2814.275 E(IMPR)=57.401 E(VDW )=1803.342 E(ELEC)=-27324.750 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=85.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21626.279 grad(E)=1.449 E(BOND)=686.638 E(ANGL)=249.792 | | E(DIHE)=2814.278 E(IMPR)=57.784 E(VDW )=1803.901 E(ELEC)=-27327.354 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=85.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.634 grad(E)=1.140 E(BOND)=687.380 E(ANGL)=249.074 | | E(DIHE)=2814.018 E(IMPR)=57.433 E(VDW )=1805.819 E(ELEC)=-27334.201 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=85.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21631.871 grad(E)=1.385 E(BOND)=687.878 E(ANGL)=249.081 | | E(DIHE)=2813.979 E(IMPR)=57.913 E(VDW )=1806.352 E(ELEC)=-27335.965 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=85.844 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21635.650 grad(E)=2.041 E(BOND)=687.970 E(ANGL)=247.979 | | E(DIHE)=2813.693 E(IMPR)=59.166 E(VDW )=1808.805 E(ELEC)=-27342.402 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=86.105 | | 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= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21635.923 grad(E)=1.596 E(BOND)=687.698 E(ANGL)=248.054 | | E(DIHE)=2813.745 E(IMPR)=58.313 E(VDW )=1808.273 E(ELEC)=-27341.082 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=86.049 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.660 grad(E)=1.314 E(BOND)=687.958 E(ANGL)=247.518 | | E(DIHE)=2813.409 E(IMPR)=57.954 E(VDW )=1810.303 E(ELEC)=-27346.007 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=86.155 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21639.683 grad(E)=1.214 E(BOND)=687.876 E(ANGL)=247.517 | | E(DIHE)=2813.430 E(IMPR)=57.804 E(VDW )=1810.150 E(ELEC)=-27345.654 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=86.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.835 grad(E)=0.921 E(BOND)=687.833 E(ANGL)=247.192 | | E(DIHE)=2813.123 E(IMPR)=57.527 E(VDW )=1811.203 E(ELEC)=-27348.867 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=86.098 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21643.660 grad(E)=1.351 E(BOND)=688.341 E(ANGL)=247.268 | | E(DIHE)=2812.883 E(IMPR)=58.088 E(VDW )=1812.134 E(ELEC)=-27351.546 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=86.064 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.756 grad(E)=2.005 E(BOND)=688.863 E(ANGL)=247.489 | | E(DIHE)=2812.620 E(IMPR)=59.045 E(VDW )=1814.081 E(ELEC)=-27356.911 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=85.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21646.362 grad(E)=1.291 E(BOND)=688.501 E(ANGL)=247.279 | | E(DIHE)=2812.698 E(IMPR)=57.834 E(VDW )=1813.430 E(ELEC)=-27355.192 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=85.979 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21649.991 grad(E)=0.852 E(BOND)=687.484 E(ANGL)=246.769 | | E(DIHE)=2812.685 E(IMPR)=57.129 E(VDW )=1814.515 E(ELEC)=-27357.485 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=85.893 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21650.987 grad(E)=1.134 E(BOND)=687.284 E(ANGL)=246.805 | | E(DIHE)=2812.698 E(IMPR)=57.328 E(VDW )=1815.530 E(ELEC)=-27359.458 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=85.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21654.743 grad(E)=1.008 E(BOND)=685.634 E(ANGL)=245.911 | | E(DIHE)=2812.386 E(IMPR)=57.007 E(VDW )=1817.249 E(ELEC)=-27361.603 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=85.696 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21654.755 grad(E)=1.067 E(BOND)=685.602 E(ANGL)=245.901 | | E(DIHE)=2812.369 E(IMPR)=57.080 E(VDW )=1817.361 E(ELEC)=-27361.733 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=85.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21655.629 grad(E)=2.193 E(BOND)=685.546 E(ANGL)=245.701 | | E(DIHE)=2811.875 E(IMPR)=59.123 E(VDW )=1819.174 E(ELEC)=-27365.552 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=85.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21656.678 grad(E)=1.178 E(BOND)=685.310 E(ANGL)=245.630 | | E(DIHE)=2812.078 E(IMPR)=57.294 E(VDW )=1818.380 E(ELEC)=-27363.932 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=85.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21658.880 grad(E)=0.793 E(BOND)=685.678 E(ANGL)=245.661 | | E(DIHE)=2811.839 E(IMPR)=57.098 E(VDW )=1819.493 E(ELEC)=-27367.097 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=85.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21658.928 grad(E)=0.906 E(BOND)=685.819 E(ANGL)=245.717 | | E(DIHE)=2811.802 E(IMPR)=57.251 E(VDW )=1819.689 E(ELEC)=-27367.636 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=85.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.011 grad(E)=0.665 E(BOND)=685.997 E(ANGL)=245.640 | | E(DIHE)=2811.883 E(IMPR)=56.876 E(VDW )=1820.513 E(ELEC)=-27370.307 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.983 grad(E)=0.974 E(BOND)=686.815 E(ANGL)=245.943 | | E(DIHE)=2812.009 E(IMPR)=57.005 E(VDW )=1821.632 E(ELEC)=-27373.763 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=85.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-21664.565 grad(E)=1.385 E(BOND)=687.428 E(ANGL)=245.400 | | E(DIHE)=2812.061 E(IMPR)=57.366 E(VDW )=1823.683 E(ELEC)=-27378.893 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=85.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21664.629 grad(E)=1.192 E(BOND)=687.249 E(ANGL)=245.398 | | E(DIHE)=2812.051 E(IMPR)=57.104 E(VDW )=1823.396 E(ELEC)=-27378.205 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=85.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.417 grad(E)=1.303 E(BOND)=688.172 E(ANGL)=244.939 | | E(DIHE)=2812.010 E(IMPR)=57.339 E(VDW )=1825.215 E(ELEC)=-27382.473 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=85.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21666.626 grad(E)=0.941 E(BOND)=687.822 E(ANGL)=244.970 | | E(DIHE)=2812.016 E(IMPR)=56.866 E(VDW )=1824.755 E(ELEC)=-27381.430 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=85.301 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.531 grad(E)=0.675 E(BOND)=688.005 E(ANGL)=244.650 | | E(DIHE)=2811.946 E(IMPR)=56.636 E(VDW )=1825.656 E(ELEC)=-27383.671 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=85.257 | | 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= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.259 grad(E)=0.967 E(BOND)=688.680 E(ANGL)=244.566 | | E(DIHE)=2811.884 E(IMPR)=56.933 E(VDW )=1826.701 E(ELEC)=-27386.151 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=85.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21670.457 grad(E)=1.736 E(BOND)=690.071 E(ANGL)=244.731 | | E(DIHE)=2811.854 E(IMPR)=58.195 E(VDW )=1828.716 E(ELEC)=-27392.043 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=85.157 | | 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= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21670.963 grad(E)=1.070 E(BOND)=689.415 E(ANGL)=244.571 | | E(DIHE)=2811.857 E(IMPR)=57.126 E(VDW )=1827.985 E(ELEC)=-27389.967 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=85.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.948 grad(E)=0.803 E(BOND)=690.061 E(ANGL)=244.783 | | E(DIHE)=2811.873 E(IMPR)=56.942 E(VDW )=1829.314 E(ELEC)=-27393.992 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=85.164 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21673.004 grad(E)=0.938 E(BOND)=690.268 E(ANGL)=244.881 | | E(DIHE)=2811.880 E(IMPR)=57.092 E(VDW )=1829.587 E(ELEC)=-27394.789 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=85.163 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21674.957 grad(E)=0.773 E(BOND)=690.052 E(ANGL)=244.926 | | E(DIHE)=2811.813 E(IMPR)=56.726 E(VDW )=1830.879 E(ELEC)=-27397.505 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=85.189 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21675.076 grad(E)=0.973 E(BOND)=690.101 E(ANGL)=245.014 | | E(DIHE)=2811.799 E(IMPR)=56.888 E(VDW )=1831.303 E(ELEC)=-27398.364 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=85.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21676.835 grad(E)=1.091 E(BOND)=689.111 E(ANGL)=244.826 | | E(DIHE)=2811.642 E(IMPR)=56.946 E(VDW )=1833.104 E(ELEC)=-27400.712 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=85.257 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21676.876 grad(E)=0.939 E(BOND)=689.187 E(ANGL)=244.812 | | E(DIHE)=2811.661 E(IMPR)=56.771 E(VDW )=1832.860 E(ELEC)=-27400.405 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=85.249 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21678.757 grad(E)=0.727 E(BOND)=688.229 E(ANGL)=244.605 | | E(DIHE)=2811.548 E(IMPR)=56.445 E(VDW )=1834.327 E(ELEC)=-27402.184 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=85.293 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21678.787 grad(E)=0.821 E(BOND)=688.152 E(ANGL)=244.618 | | E(DIHE)=2811.536 E(IMPR)=56.519 E(VDW )=1834.546 E(ELEC)=-27402.441 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=85.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21680.369 grad(E)=0.866 E(BOND)=687.806 E(ANGL)=244.453 | | E(DIHE)=2811.510 E(IMPR)=56.643 E(VDW )=1835.721 E(ELEC)=-27404.826 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=85.298 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21680.378 grad(E)=0.935 E(BOND)=687.808 E(ANGL)=244.458 | | E(DIHE)=2811.509 E(IMPR)=56.721 E(VDW )=1835.822 E(ELEC)=-27405.023 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=85.298 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21681.784 grad(E)=0.855 E(BOND)=688.114 E(ANGL)=244.527 | | E(DIHE)=2811.469 E(IMPR)=56.749 E(VDW )=1837.182 E(ELEC)=-27408.174 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=85.272 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21681.803 grad(E)=0.761 E(BOND)=688.048 E(ANGL)=244.495 | | E(DIHE)=2811.472 E(IMPR)=56.646 E(VDW )=1837.037 E(ELEC)=-27407.846 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=85.275 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21683.134 grad(E)=0.627 E(BOND)=687.962 E(ANGL)=244.308 | | E(DIHE)=2811.448 E(IMPR)=56.556 E(VDW )=1837.880 E(ELEC)=-27409.542 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=85.235 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21683.393 grad(E)=0.918 E(BOND)=688.092 E(ANGL)=244.297 | | E(DIHE)=2811.438 E(IMPR)=56.797 E(VDW )=1838.467 E(ELEC)=-27410.688 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=85.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.366 grad(E)=1.182 E(BOND)=688.328 E(ANGL)=244.186 | | E(DIHE)=2811.437 E(IMPR)=57.042 E(VDW )=1839.907 E(ELEC)=-27413.327 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=85.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21684.538 grad(E)=0.812 E(BOND)=688.192 E(ANGL)=244.171 | | E(DIHE)=2811.436 E(IMPR)=56.659 E(VDW )=1839.497 E(ELEC)=-27412.591 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=85.158 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21685.937 grad(E)=0.560 E(BOND)=688.189 E(ANGL)=243.970 | | E(DIHE)=2811.448 E(IMPR)=56.365 E(VDW )=1840.318 E(ELEC)=-27414.280 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=85.119 | | 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= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21686.587 grad(E)=0.737 E(BOND)=688.591 E(ANGL)=243.970 | | E(DIHE)=2811.480 E(IMPR)=56.388 E(VDW )=1841.417 E(ELEC)=-27416.448 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=85.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-21688.352 grad(E)=0.734 E(BOND)=689.935 E(ANGL)=243.867 | | E(DIHE)=2811.549 E(IMPR)=56.304 E(VDW )=1843.274 E(ELEC)=-27421.279 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=85.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21688.356 grad(E)=0.768 E(BOND)=690.025 E(ANGL)=243.878 | | E(DIHE)=2811.553 E(IMPR)=56.334 E(VDW )=1843.366 E(ELEC)=-27421.511 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=85.002 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21689.032 grad(E)=1.468 E(BOND)=691.558 E(ANGL)=244.098 | | E(DIHE)=2811.586 E(IMPR)=57.142 E(VDW )=1845.350 E(ELEC)=-27426.616 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=84.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21689.449 grad(E)=0.859 E(BOND)=690.850 E(ANGL)=243.939 | | E(DIHE)=2811.570 E(IMPR)=56.380 E(VDW )=1844.579 E(ELEC)=-27424.670 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=84.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21690.740 grad(E)=0.601 E(BOND)=691.381 E(ANGL)=244.036 | | E(DIHE)=2811.553 E(IMPR)=56.140 E(VDW )=1845.815 E(ELEC)=-27427.428 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=84.895 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21690.784 grad(E)=0.709 E(BOND)=691.558 E(ANGL)=244.093 | | E(DIHE)=2811.551 E(IMPR)=56.220 E(VDW )=1846.094 E(ELEC)=-27428.035 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=84.884 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21692.039 grad(E)=0.580 E(BOND)=691.301 E(ANGL)=243.949 | | E(DIHE)=2811.429 E(IMPR)=56.017 E(VDW )=1847.228 E(ELEC)=-27429.642 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=84.862 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21692.251 grad(E)=0.829 E(BOND)=691.298 E(ANGL)=243.971 | | E(DIHE)=2811.358 E(IMPR)=56.154 E(VDW )=1847.938 E(ELEC)=-27430.623 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=84.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21692.878 grad(E)=1.305 E(BOND)=691.107 E(ANGL)=244.069 | | E(DIHE)=2811.238 E(IMPR)=56.513 E(VDW )=1849.946 E(ELEC)=-27433.458 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=84.862 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21693.184 grad(E)=0.773 E(BOND)=691.105 E(ANGL)=243.982 | | E(DIHE)=2811.280 E(IMPR)=55.988 E(VDW )=1849.205 E(ELEC)=-27432.428 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=84.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21694.408 grad(E)=0.510 E(BOND)=690.918 E(ANGL)=244.015 | | E(DIHE)=2811.297 E(IMPR)=55.676 E(VDW )=1850.356 E(ELEC)=-27434.427 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=84.884 | | 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= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-21694.829 grad(E)=0.662 E(BOND)=691.009 E(ANGL)=244.231 | | E(DIHE)=2811.322 E(IMPR)=55.668 E(VDW )=1851.561 E(ELEC)=-27436.469 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=84.914 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21696.273 grad(E)=0.564 E(BOND)=690.931 E(ANGL)=244.304 | | E(DIHE)=2811.147 E(IMPR)=55.808 E(VDW )=1853.537 E(ELEC)=-27439.869 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=84.957 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21696.330 grad(E)=0.681 E(BOND)=691.006 E(ANGL)=244.386 | | E(DIHE)=2811.107 E(IMPR)=55.955 E(VDW )=1854.024 E(ELEC)=-27440.690 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=84.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-21696.807 grad(E)=1.372 E(BOND)=690.917 E(ANGL)=243.959 | | E(DIHE)=2811.132 E(IMPR)=56.779 E(VDW )=1856.550 E(ELEC)=-27444.095 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=85.008 | | 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= 104 ------ stepsize= -0.0002 ----------------------- | Etotal =-21697.222 grad(E)=0.768 E(BOND)=690.844 E(ANGL)=244.061 | | E(DIHE)=2811.118 E(IMPR)=56.038 E(VDW )=1855.515 E(ELEC)=-27442.717 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=84.990 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.165 grad(E)=0.626 E(BOND)=690.589 E(ANGL)=243.511 | | E(DIHE)=2811.186 E(IMPR)=55.943 E(VDW )=1857.040 E(ELEC)=-27444.405 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=85.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21698.168 grad(E)=0.663 E(BOND)=690.585 E(ANGL)=243.486 | | E(DIHE)=2811.191 E(IMPR)=55.970 E(VDW )=1857.133 E(ELEC)=-27444.506 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=85.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21699.116 grad(E)=0.511 E(BOND)=690.408 E(ANGL)=243.025 | | E(DIHE)=2811.206 E(IMPR)=55.835 E(VDW )=1858.405 E(ELEC)=-27445.992 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=85.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21699.250 grad(E)=0.700 E(BOND)=690.407 E(ANGL)=242.834 | | E(DIHE)=2811.217 E(IMPR)=55.969 E(VDW )=1859.107 E(ELEC)=-27446.799 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=85.021 | | 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= 0.0003 ----------------------- | Etotal =-21700.210 grad(E)=0.777 E(BOND)=690.730 E(ANGL)=242.710 | | E(DIHE)=2811.345 E(IMPR)=55.901 E(VDW )=1861.145 E(ELEC)=-27450.007 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=85.030 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21700.223 grad(E)=0.695 E(BOND)=690.675 E(ANGL)=242.707 | | E(DIHE)=2811.332 E(IMPR)=55.841 E(VDW )=1860.936 E(ELEC)=-27449.683 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=85.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21701.342 grad(E)=0.552 E(BOND)=691.281 E(ANGL)=242.846 | | E(DIHE)=2811.495 E(IMPR)=55.629 E(VDW )=1862.702 E(ELEC)=-27453.192 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=85.021 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21701.373 grad(E)=0.647 E(BOND)=691.449 E(ANGL)=242.907 | | E(DIHE)=2811.529 E(IMPR)=55.683 E(VDW )=1863.054 E(ELEC)=-27453.881 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=85.020 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21702.487 grad(E)=0.671 E(BOND)=692.149 E(ANGL)=242.657 | | E(DIHE)=2811.569 E(IMPR)=55.728 E(VDW )=1864.784 E(ELEC)=-27457.289 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=85.020 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21702.505 grad(E)=0.762 E(BOND)=692.290 E(ANGL)=242.645 | | E(DIHE)=2811.575 E(IMPR)=55.807 E(VDW )=1865.040 E(ELEC)=-27457.785 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=85.021 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.306 grad(E)=0.847 E(BOND)=692.962 E(ANGL)=242.028 | | E(DIHE)=2811.604 E(IMPR)=56.050 E(VDW )=1866.944 E(ELEC)=-27460.923 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=85.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21703.381 grad(E)=0.631 E(BOND)=692.766 E(ANGL)=242.135 | | E(DIHE)=2811.596 E(IMPR)=55.826 E(VDW )=1866.508 E(ELEC)=-27460.215 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=85.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21704.272 grad(E)=0.467 E(BOND)=692.694 E(ANGL)=241.635 | | E(DIHE)=2811.639 E(IMPR)=55.785 E(VDW )=1867.480 E(ELEC)=-27461.556 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=85.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21704.561 grad(E)=0.685 E(BOND)=692.815 E(ANGL)=241.266 | | E(DIHE)=2811.687 E(IMPR)=55.977 E(VDW )=1868.448 E(ELEC)=-27462.863 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21704.923 grad(E)=1.277 E(BOND)=693.117 E(ANGL)=241.193 | | E(DIHE)=2811.638 E(IMPR)=56.669 E(VDW )=1870.330 E(ELEC)=-27466.084 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=85.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21705.259 grad(E)=0.702 E(BOND)=692.924 E(ANGL)=241.173 | | E(DIHE)=2811.657 E(IMPR)=56.036 E(VDW )=1869.552 E(ELEC)=-27464.768 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=85.243 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21706.232 grad(E)=0.454 E(BOND)=692.991 E(ANGL)=241.413 | | E(DIHE)=2811.549 E(IMPR)=55.904 E(VDW )=1870.578 E(ELEC)=-27466.892 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=85.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21706.413 grad(E)=0.597 E(BOND)=693.179 E(ANGL)=241.671 | | E(DIHE)=2811.482 E(IMPR)=56.000 E(VDW )=1871.265 E(ELEC)=-27468.281 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=85.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21707.446 grad(E)=0.542 E(BOND)=693.079 E(ANGL)=241.855 | | E(DIHE)=2811.416 E(IMPR)=55.845 E(VDW )=1872.504 E(ELEC)=-27470.537 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=85.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21707.515 grad(E)=0.694 E(BOND)=693.124 E(ANGL)=241.966 | | E(DIHE)=2811.397 E(IMPR)=55.925 E(VDW )=1872.925 E(ELEC)=-27471.288 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=85.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21708.063 grad(E)=1.029 E(BOND)=692.745 E(ANGL)=241.895 | | E(DIHE)=2811.510 E(IMPR)=56.166 E(VDW )=1874.659 E(ELEC)=-27473.535 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=85.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21708.248 grad(E)=0.646 E(BOND)=692.810 E(ANGL)=241.874 | | E(DIHE)=2811.471 E(IMPR)=55.838 E(VDW )=1874.073 E(ELEC)=-27472.787 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=85.533 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21709.108 grad(E)=0.431 E(BOND)=692.219 E(ANGL)=241.624 | | E(DIHE)=2811.587 E(IMPR)=55.685 E(VDW )=1875.130 E(ELEC)=-27473.762 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=85.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21709.223 grad(E)=0.563 E(BOND)=692.005 E(ANGL)=241.553 | | E(DIHE)=2811.652 E(IMPR)=55.766 E(VDW )=1875.690 E(ELEC)=-27474.268 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=85.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21710.116 grad(E)=0.520 E(BOND)=691.740 E(ANGL)=241.593 | | E(DIHE)=2811.629 E(IMPR)=55.687 E(VDW )=1876.954 E(ELEC)=-27476.041 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=85.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21710.160 grad(E)=0.645 E(BOND)=691.725 E(ANGL)=241.644 | | E(DIHE)=2811.624 E(IMPR)=55.757 E(VDW )=1877.309 E(ELEC)=-27476.530 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=85.438 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21710.504 grad(E)=1.112 E(BOND)=692.149 E(ANGL)=241.929 | | E(DIHE)=2811.553 E(IMPR)=56.066 E(VDW )=1878.851 E(ELEC)=-27479.337 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=85.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21710.734 grad(E)=0.635 E(BOND)=691.937 E(ANGL)=241.783 | | E(DIHE)=2811.579 E(IMPR)=55.677 E(VDW )=1878.249 E(ELEC)=-27478.251 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=85.398 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.532 grad(E)=0.405 E(BOND)=692.328 E(ANGL)=241.816 | | E(DIHE)=2811.573 E(IMPR)=55.431 E(VDW )=1879.053 E(ELEC)=-27479.998 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=85.354 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21711.715 grad(E)=0.522 E(BOND)=692.762 E(ANGL)=241.935 | | E(DIHE)=2811.572 E(IMPR)=55.413 E(VDW )=1879.676 E(ELEC)=-27481.323 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=85.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21712.575 grad(E)=0.434 E(BOND)=692.902 E(ANGL)=241.610 | | E(DIHE)=2811.648 E(IMPR)=55.393 E(VDW )=1880.500 E(ELEC)=-27482.750 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=85.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21712.663 grad(E)=0.578 E(BOND)=693.057 E(ANGL)=241.527 | | E(DIHE)=2811.683 E(IMPR)=55.501 E(VDW )=1880.866 E(ELEC)=-27483.369 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=85.238 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21713.222 grad(E)=0.951 E(BOND)=693.109 E(ANGL)=241.241 | | E(DIHE)=2811.703 E(IMPR)=55.879 E(VDW )=1882.033 E(ELEC)=-27485.258 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=85.208 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21713.335 grad(E)=0.654 E(BOND)=693.043 E(ANGL)=241.291 | | E(DIHE)=2811.696 E(IMPR)=55.588 E(VDW )=1881.689 E(ELEC)=-27484.712 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=85.216 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21714.059 grad(E)=0.527 E(BOND)=693.072 E(ANGL)=241.265 | | E(DIHE)=2811.678 E(IMPR)=55.604 E(VDW )=1882.466 E(ELEC)=-27486.299 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=85.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21714.063 grad(E)=0.568 E(BOND)=693.087 E(ANGL)=241.271 | | E(DIHE)=2811.677 E(IMPR)=55.639 E(VDW )=1882.532 E(ELEC)=-27486.431 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=85.228 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21714.769 grad(E)=0.450 E(BOND)=693.212 E(ANGL)=241.444 | | E(DIHE)=2811.643 E(IMPR)=55.587 E(VDW )=1883.074 E(ELEC)=-27487.929 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=85.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21714.829 grad(E)=0.584 E(BOND)=693.319 E(ANGL)=241.548 | | E(DIHE)=2811.632 E(IMPR)=55.677 E(VDW )=1883.291 E(ELEC)=-27488.513 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=85.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21715.339 grad(E)=0.841 E(BOND)=693.371 E(ANGL)=241.748 | | E(DIHE)=2811.617 E(IMPR)=55.884 E(VDW )=1883.991 E(ELEC)=-27490.072 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=85.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21715.404 grad(E)=0.612 E(BOND)=693.324 E(ANGL)=241.674 | | E(DIHE)=2811.620 E(IMPR)=55.704 E(VDW )=1883.813 E(ELEC)=-27489.683 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=85.222 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21716.149 grad(E)=0.402 E(BOND)=693.145 E(ANGL)=241.618 | | E(DIHE)=2811.659 E(IMPR)=55.520 E(VDW )=1884.325 E(ELEC)=-27490.450 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=85.164 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21716.222 grad(E)=0.505 E(BOND)=693.140 E(ANGL)=241.642 | | E(DIHE)=2811.677 E(IMPR)=55.553 E(VDW )=1884.548 E(ELEC)=-27490.774 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=85.140 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21716.903 grad(E)=0.470 E(BOND)=692.658 E(ANGL)=241.396 | | E(DIHE)=2811.733 E(IMPR)=55.444 E(VDW )=1885.053 E(ELEC)=-27491.178 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=85.080 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21716.935 grad(E)=0.579 E(BOND)=692.572 E(ANGL)=241.358 | | E(DIHE)=2811.750 E(IMPR)=55.486 E(VDW )=1885.190 E(ELEC)=-27491.284 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=85.064 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21717.419 grad(E)=0.701 E(BOND)=692.256 E(ANGL)=241.353 | | E(DIHE)=2811.836 E(IMPR)=55.600 E(VDW )=1885.769 E(ELEC)=-27492.207 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=85.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21717.474 grad(E)=0.513 E(BOND)=692.301 E(ANGL)=241.334 | | E(DIHE)=2811.814 E(IMPR)=55.459 E(VDW )=1885.626 E(ELEC)=-27491.984 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=85.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21718.072 grad(E)=0.372 E(BOND)=692.224 E(ANGL)=241.515 | | E(DIHE)=2811.855 E(IMPR)=55.465 E(VDW )=1885.940 E(ELEC)=-27492.963 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=84.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21718.209 grad(E)=0.522 E(BOND)=692.265 E(ANGL)=241.721 | | E(DIHE)=2811.888 E(IMPR)=55.600 E(VDW )=1886.183 E(ELEC)=-27493.701 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=84.974 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21718.541 grad(E)=0.896 E(BOND)=692.221 E(ANGL)=241.842 | | E(DIHE)=2811.959 E(IMPR)=56.036 E(VDW )=1886.769 E(ELEC)=-27495.165 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=84.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21718.683 grad(E)=0.549 E(BOND)=692.194 E(ANGL)=241.773 | | E(DIHE)=2811.933 E(IMPR)=55.698 E(VDW )=1886.559 E(ELEC)=-27494.649 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=84.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.302 grad(E)=0.390 E(BOND)=692.072 E(ANGL)=241.542 | | E(DIHE)=2811.962 E(IMPR)=55.649 E(VDW )=1886.970 E(ELEC)=-27495.373 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=85.018 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21719.364 grad(E)=0.503 E(BOND)=692.081 E(ANGL)=241.481 | | E(DIHE)=2811.975 E(IMPR)=55.721 E(VDW )=1887.153 E(ELEC)=-27495.685 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=85.035 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21719.814 grad(E)=0.715 E(BOND)=692.174 E(ANGL)=241.080 | | E(DIHE)=2812.001 E(IMPR)=55.786 E(VDW )=1887.622 E(ELEC)=-27496.518 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=85.118 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21719.836 grad(E)=0.584 E(BOND)=692.140 E(ANGL)=241.139 | | E(DIHE)=2811.996 E(IMPR)=55.707 E(VDW )=1887.539 E(ELEC)=-27496.373 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=85.104 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21720.433 grad(E)=0.374 E(BOND)=692.388 E(ANGL)=240.843 | | E(DIHE)=2811.996 E(IMPR)=55.550 E(VDW )=1887.871 E(ELEC)=-27497.188 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=85.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21720.478 grad(E)=0.464 E(BOND)=692.527 E(ANGL)=240.765 | | E(DIHE)=2811.997 E(IMPR)=55.576 E(VDW )=1887.995 E(ELEC)=-27497.480 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=85.211 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.046 grad(E)=0.327 E(BOND)=692.937 E(ANGL)=240.742 | | E(DIHE)=2811.906 E(IMPR)=55.554 E(VDW )=1888.275 E(ELEC)=-27498.653 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=85.284 | | 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= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.173 grad(E)=0.449 E(BOND)=693.340 E(ANGL)=240.787 | | E(DIHE)=2811.843 E(IMPR)=55.654 E(VDW )=1888.489 E(ELEC)=-27499.520 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=85.340 | | 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= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-21721.752 grad(E)=0.602 E(BOND)=693.673 E(ANGL)=240.806 | | E(DIHE)=2811.922 E(IMPR)=55.782 E(VDW )=1888.847 E(ELEC)=-27501.123 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=85.460 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21721.760 grad(E)=0.538 E(BOND)=693.620 E(ANGL)=240.793 | | E(DIHE)=2811.913 E(IMPR)=55.735 E(VDW )=1888.809 E(ELEC)=-27500.959 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=85.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.094 grad(E)=0.775 E(BOND)=693.626 E(ANGL)=240.678 | | E(DIHE)=2811.912 E(IMPR)=56.021 E(VDW )=1889.123 E(ELEC)=-27501.869 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=85.546 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21722.170 grad(E)=0.518 E(BOND)=693.597 E(ANGL)=240.694 | | E(DIHE)=2811.912 E(IMPR)=55.810 E(VDW )=1889.026 E(ELEC)=-27501.597 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=85.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.708 grad(E)=0.343 E(BOND)=693.367 E(ANGL)=240.564 | | E(DIHE)=2811.858 E(IMPR)=55.774 E(VDW )=1889.201 E(ELEC)=-27501.891 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=85.565 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21722.820 grad(E)=0.454 E(BOND)=693.282 E(ANGL)=240.526 | | E(DIHE)=2811.823 E(IMPR)=55.870 E(VDW )=1889.331 E(ELEC)=-27502.096 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=85.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21723.332 grad(E)=0.530 E(BOND)=693.051 E(ANGL)=240.775 | | E(DIHE)=2811.889 E(IMPR)=55.646 E(VDW )=1889.500 E(ELEC)=-27502.650 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=85.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21723.332 grad(E)=0.542 E(BOND)=693.049 E(ANGL)=240.782 | | E(DIHE)=2811.890 E(IMPR)=55.647 E(VDW )=1889.504 E(ELEC)=-27502.662 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=85.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.756 grad(E)=0.538 E(BOND)=692.995 E(ANGL)=241.095 | | E(DIHE)=2811.973 E(IMPR)=55.410 E(VDW )=1889.709 E(ELEC)=-27503.390 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=85.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21723.769 grad(E)=0.453 E(BOND)=692.988 E(ANGL)=241.038 | | E(DIHE)=2811.960 E(IMPR)=55.397 E(VDW )=1889.677 E(ELEC)=-27503.283 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=85.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21724.228 grad(E)=0.314 E(BOND)=692.862 E(ANGL)=240.983 | | E(DIHE)=2812.013 E(IMPR)=55.306 E(VDW )=1889.836 E(ELEC)=-27503.643 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=85.570 | | 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= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-21724.371 grad(E)=0.434 E(BOND)=692.830 E(ANGL)=240.991 | | E(DIHE)=2812.066 E(IMPR)=55.343 E(VDW )=1889.994 E(ELEC)=-27503.983 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=85.533 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21724.820 grad(E)=0.578 E(BOND)=692.509 E(ANGL)=240.633 | | E(DIHE)=2812.150 E(IMPR)=55.517 E(VDW )=1890.292 E(ELEC)=-27504.192 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=85.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21724.835 grad(E)=0.484 E(BOND)=692.536 E(ANGL)=240.675 | | E(DIHE)=2812.137 E(IMPR)=55.444 E(VDW )=1890.244 E(ELEC)=-27504.160 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=85.441 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.112 grad(E)=0.647 E(BOND)=692.315 E(ANGL)=240.414 | | E(DIHE)=2812.158 E(IMPR)=55.640 E(VDW )=1890.513 E(ELEC)=-27504.355 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=85.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21725.166 grad(E)=0.442 E(BOND)=692.355 E(ANGL)=240.475 | | E(DIHE)=2812.151 E(IMPR)=55.493 E(VDW )=1890.434 E(ELEC)=-27504.300 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=85.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.568 grad(E)=0.314 E(BOND)=692.274 E(ANGL)=240.354 | | E(DIHE)=2812.133 E(IMPR)=55.495 E(VDW )=1890.589 E(ELEC)=-27504.609 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=85.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21725.667 grad(E)=0.439 E(BOND)=692.275 E(ANGL)=240.298 | | E(DIHE)=2812.120 E(IMPR)=55.603 E(VDW )=1890.716 E(ELEC)=-27504.854 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=85.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21726.003 grad(E)=0.668 E(BOND)=692.639 E(ANGL)=240.275 | | E(DIHE)=2812.140 E(IMPR)=55.805 E(VDW )=1890.960 E(ELEC)=-27506.001 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=85.308 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21726.042 grad(E)=0.493 E(BOND)=692.527 E(ANGL)=240.265 | | E(DIHE)=2812.135 E(IMPR)=55.677 E(VDW )=1890.899 E(ELEC)=-27505.722 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=85.312 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.484 grad(E)=0.338 E(BOND)=692.986 E(ANGL)=240.322 | | E(DIHE)=2812.175 E(IMPR)=55.557 E(VDW )=1891.071 E(ELEC)=-27506.798 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=85.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21726.499 grad(E)=0.395 E(BOND)=693.109 E(ANGL)=240.348 | | E(DIHE)=2812.184 E(IMPR)=55.573 E(VDW )=1891.111 E(ELEC)=-27507.034 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=85.320 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.918 grad(E)=0.316 E(BOND)=693.155 E(ANGL)=240.311 | | E(DIHE)=2812.131 E(IMPR)=55.466 E(VDW )=1891.239 E(ELEC)=-27507.422 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=85.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21726.996 grad(E)=0.454 E(BOND)=693.246 E(ANGL)=240.327 | | E(DIHE)=2812.098 E(IMPR)=55.477 E(VDW )=1891.327 E(ELEC)=-27507.675 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=85.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21727.289 grad(E)=0.650 E(BOND)=693.169 E(ANGL)=240.231 | | E(DIHE)=2812.068 E(IMPR)=55.539 E(VDW )=1891.516 E(ELEC)=-27508.003 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=85.340 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21727.349 grad(E)=0.442 E(BOND)=693.167 E(ANGL)=240.242 | | E(DIHE)=2812.076 E(IMPR)=55.422 E(VDW )=1891.459 E(ELEC)=-27507.909 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=85.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.773 grad(E)=0.356 E(BOND)=693.055 E(ANGL)=240.109 | | E(DIHE)=2812.106 E(IMPR)=55.423 E(VDW )=1891.558 E(ELEC)=-27508.216 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=85.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21727.804 grad(E)=0.455 E(BOND)=693.050 E(ANGL)=240.084 | | E(DIHE)=2812.118 E(IMPR)=55.479 E(VDW )=1891.595 E(ELEC)=-27508.324 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=85.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21728.072 grad(E)=0.665 E(BOND)=693.224 E(ANGL)=240.058 | | E(DIHE)=2812.151 E(IMPR)=55.665 E(VDW )=1891.717 E(ELEC)=-27509.093 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=85.293 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21728.127 grad(E)=0.452 E(BOND)=693.152 E(ANGL)=240.051 | | E(DIHE)=2812.141 E(IMPR)=55.518 E(VDW )=1891.679 E(ELEC)=-27508.870 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=85.304 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.532 grad(E)=0.296 E(BOND)=693.331 E(ANGL)=240.110 | | E(DIHE)=2812.143 E(IMPR)=55.463 E(VDW )=1891.744 E(ELEC)=-27509.521 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=85.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21728.567 grad(E)=0.370 E(BOND)=693.438 E(ANGL)=240.158 | | E(DIHE)=2812.145 E(IMPR)=55.496 E(VDW )=1891.772 E(ELEC)=-27509.779 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=85.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.956 grad(E)=0.284 E(BOND)=693.177 E(ANGL)=240.157 | | E(DIHE)=2812.129 E(IMPR)=55.552 E(VDW )=1891.819 E(ELEC)=-27509.962 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=85.238 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21728.999 grad(E)=0.377 E(BOND)=693.099 E(ANGL)=240.183 | | E(DIHE)=2812.124 E(IMPR)=55.637 E(VDW )=1891.844 E(ELEC)=-27510.045 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=85.234 | | 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= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-21729.314 grad(E)=0.592 E(BOND)=692.432 E(ANGL)=240.072 | | E(DIHE)=2812.188 E(IMPR)=55.794 E(VDW )=1891.864 E(ELEC)=-27509.876 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=85.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21729.339 grad(E)=0.460 E(BOND)=692.553 E(ANGL)=240.082 | | E(DIHE)=2812.174 E(IMPR)=55.707 E(VDW )=1891.858 E(ELEC)=-27509.912 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=85.272 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.661 grad(E)=0.404 E(BOND)=692.203 E(ANGL)=240.024 | | E(DIHE)=2812.269 E(IMPR)=55.652 E(VDW )=1891.809 E(ELEC)=-27509.905 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=85.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21729.662 grad(E)=0.383 E(BOND)=692.217 E(ANGL)=240.024 | | E(DIHE)=2812.264 E(IMPR)=55.644 E(VDW )=1891.811 E(ELEC)=-27509.905 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.417 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.417 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.417 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.417 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.798 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.233 E(NOE)= 2.719 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.211 E(NOE)= 2.233 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.201 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.211 E(NOE)= 2.222 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.394 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.224 E(NOE)= 2.507 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.315 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.235 E(NOE)= 2.755 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.598 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.248 E(NOE)= 3.075 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.417 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.328 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.228 E(NOE)= 2.592 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 9 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 9 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 9.00000 (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)= 0.636 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.954 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.154 E(NOE)= 1.188 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.976 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.798 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.166 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.558 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.867 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.107 E(NOE)= 0.577 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.233 E(NOE)= 2.719 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.231 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.582 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.132 E(NOE)= 0.868 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.447 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.147 E(NOE)= 1.074 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.882 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.182 E(NOE)= 1.661 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.211 E(NOE)= 2.233 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.735 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.185 E(NOE)= 1.704 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.932 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.172 E(NOE)= 1.484 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.803 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.103 E(NOE)= 0.526 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.522 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.201 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.211 E(NOE)= 2.222 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.684 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.114 E(NOE)= 0.653 ========== 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)= 1.144 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.213 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.173 E(NOE)= 1.493 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.650 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.110 E(NOE)= 0.608 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.708 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.138 E(NOE)= 0.956 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.595 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.125 E(NOE)= 0.777 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.512 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.152 E(NOE)= 1.158 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.987 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.455 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.155 E(NOE)= 1.199 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.416 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.116 E(NOE)= 0.668 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.197 E(NOE)= 1.934 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.656 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.176 E(NOE)= 1.551 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.357 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.147 E(NOE)= 1.081 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.407 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.167 E(NOE)= 1.398 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.394 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.224 E(NOE)= 2.507 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.315 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.235 E(NOE)= 2.755 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.266 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.166 E(NOE)= 1.386 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.598 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.248 E(NOE)= 3.075 ========== spectrum 1 restraint 965 ========== set-i-atoms 49 TRP HB2 set-j-atoms 49 TRP HD1 R= 3.681 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.417 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.328 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.228 E(NOE)= 2.592 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.270 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.170 E(NOE)= 1.449 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 43 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 43 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 43.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.340955E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.512 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.512014 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.274 1.329 -0.055 0.743 250.000 ( 21 N | 21 CA ) 1.405 1.458 -0.053 0.697 250.000 ( 74 N | 74 CA ) 1.408 1.458 -0.050 0.630 250.000 ( 80 N | 80 CA ) 1.404 1.458 -0.054 0.735 250.000 ( 123 N | 123 CA ) 1.407 1.458 -0.051 0.663 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188935E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 104.500 111.140 -6.640 3.358 250.000 ( 22 CD2 | 22 NE2 | 22 HE2 ) 120.175 125.505 -5.330 0.433 50.000 ( 25 HN | 25 N | 25 CA ) 112.680 119.237 -6.557 0.655 50.000 ( 30 HN | 30 N | 30 CA ) 114.136 119.237 -5.101 0.396 50.000 ( 31 HN | 31 N | 31 CA ) 113.835 119.237 -5.401 0.444 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.018 109.283 -6.265 0.598 50.000 ( 30 C | 31 N | 31 HN ) 124.467 119.249 5.219 0.415 50.000 ( 38 HN | 38 N | 38 CA ) 113.465 119.237 -5.772 0.507 50.000 ( 38 CA | 38 CB | 38 HB1 ) 104.032 109.283 -5.251 0.420 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.349 108.724 -7.374 0.828 50.000 ( 38 HG2 | 38 CG | 38 CD ) 115.637 108.724 6.913 0.728 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.355 108.693 5.662 0.488 50.000 ( 42 HB | 42 CB | 42 CG1 ) 102.918 108.128 -5.210 0.413 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.914 120.002 -5.088 0.394 50.000 ( 74 CD | 74 CE | 74 HE2 ) 100.425 108.724 -8.298 1.049 50.000 ( 74 HZ2 | 74 NZ | 74 HZ3 ) 101.959 108.199 -6.240 0.593 50.000 ( 80 HN | 80 N | 80 CA ) 113.475 119.237 -5.761 0.506 50.000 ( 97 HN | 97 N | 97 CA ) 113.869 119.237 -5.368 0.439 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 114.491 109.469 5.022 0.384 50.000 ( 105 CA | 105 CB | 105 HB2 ) 101.956 109.283 -7.327 0.818 50.000 ( 116 CB | 116 CG | 116 HG2 ) 103.307 108.724 -5.417 0.447 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.013 109.283 -7.270 0.805 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 118.527 125.190 -6.662 0.676 50.000 ( 123 HN | 123 N | 123 CA ) 112.335 119.237 -6.902 0.725 50.000 ( 123 CA | 123 CB | 123 HB2 ) 103.632 109.283 -5.652 0.486 50.000 ( 122 C | 123 N | 123 HN ) 126.076 119.249 6.827 0.710 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.069 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06893 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) -174.605 180.000 -5.395 0.887 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 174.303 180.000 5.697 0.989 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -173.025 180.000 -6.975 1.482 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -172.803 180.000 -7.197 1.578 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 174.765 180.000 5.235 0.835 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.120 180.000 -5.880 1.053 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.191 180.000 5.809 1.028 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.319 180.000 -7.681 1.797 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 173.901 180.000 6.099 1.133 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.201 180.000 5.799 1.024 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 169.589 180.000 10.411 3.302 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.016 180.000 -6.984 1.486 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.143 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14333 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3876 atoms have been selected out of 5836 SELRPN: 3876 atoms have been selected out of 5836 SELRPN: 3876 atoms have been selected out of 5836 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 =-21892.562 grad(E)=2.567 E(BOND)=692.217 E(ANGL)=130.713 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.811 E(ELEC)=-27509.905 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 2 ------ stepsize= 0.3975 ----------------------- | Etotal =4820.491 grad(E)=114.016 E(BOND)=10395.848 E(ANGL)=17168.336 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=2545.720 E(ELEC)=-28192.015 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-21892.655 grad(E)=2.570 E(BOND)=693.058 E(ANGL)=131.170 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.775 E(ELEC)=-27511.259 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21892.814 grad(E)=2.568 E(BOND)=693.161 E(ANGL)=131.011 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.719 E(ELEC)=-27511.307 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-21892.989 grad(E)=2.576 E(BOND)=693.580 E(ANGL)=130.662 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.593 E(ELEC)=-27511.426 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21893.528 grad(E)=2.569 E(BOND)=693.571 E(ANGL)=130.529 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.551 E(ELEC)=-27511.781 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-21893.860 grad(E)=2.569 E(BOND)=693.872 E(ANGL)=130.380 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.618 E(ELEC)=-27512.331 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-21893.557 grad(E)=2.635 E(BOND)=695.005 E(ANGL)=133.552 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.575 E(ELEC)=-27516.290 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-21894.000 grad(E)=2.571 E(BOND)=694.201 E(ANGL)=131.359 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.593 E(ELEC)=-27513.755 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21894.189 grad(E)=2.566 E(BOND)=692.575 E(ANGL)=131.009 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.449 E(ELEC)=-27511.825 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.215 grad(E)=2.567 E(BOND)=691.765 E(ANGL)=130.848 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.376 E(ELEC)=-27510.806 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-21894.387 grad(E)=2.566 E(BOND)=691.625 E(ANGL)=130.756 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1891.233 E(ELEC)=-27510.602 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 13 ------ stepsize= 0.0042 ----------------------- | Etotal =-21894.894 grad(E)=2.588 E(BOND)=691.017 E(ANGL)=130.325 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1890.434 E(ELEC)=-27509.270 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-21895.087 grad(E)=2.597 E(BOND)=693.986 E(ANGL)=132.019 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1889.814 E(ELEC)=-27513.507 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 15 ------ stepsize= -0.0003 ----------------------- | Etotal =-21895.290 grad(E)=2.571 E(BOND)=692.676 E(ANGL)=131.141 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1890.042 E(ELEC)=-27511.750 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21895.454 grad(E)=2.565 E(BOND)=692.585 E(ANGL)=130.865 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1889.914 E(ELEC)=-27511.420 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21895.482 grad(E)=2.566 E(BOND)=692.590 E(ANGL)=130.702 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1889.839 E(ELEC)=-27511.214 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21895.577 grad(E)=2.566 E(BOND)=692.905 E(ANGL)=130.826 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1889.735 E(ELEC)=-27511.645 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 19 ------ stepsize= 0.0042 ----------------------- | Etotal =-21895.891 grad(E)=2.588 E(BOND)=695.270 E(ANGL)=131.886 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1889.043 E(ELEC)=-27514.693 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-21896.391 grad(E)=2.568 E(BOND)=695.185 E(ANGL)=130.907 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1888.278 E(ELEC)=-27513.363 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21896.417 grad(E)=2.568 E(BOND)=695.201 E(ANGL)=130.682 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1888.078 E(ELEC)=-27512.980 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21896.580 grad(E)=2.565 E(BOND)=693.838 E(ANGL)=130.441 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1887.831 E(ELEC)=-27511.292 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-21896.630 grad(E)=2.567 E(BOND)=692.642 E(ANGL)=130.229 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1887.605 E(ELEC)=-27509.707 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 24 ------ stepsize= 0.0009 ----------------------- | Etotal =-21896.745 grad(E)=2.571 E(BOND)=692.987 E(ANGL)=132.209 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1887.240 E(ELEC)=-27511.782 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-21896.753 grad(E)=2.568 E(BOND)=692.903 E(ANGL)=131.794 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1887.312 E(ELEC)=-27511.364 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21896.898 grad(E)=2.567 E(BOND)=690.637 E(ANGL)=130.850 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1886.899 E(ELEC)=-27507.885 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-21896.904 grad(E)=2.569 E(BOND)=690.127 E(ANGL)=130.643 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1886.804 E(ELEC)=-27507.080 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21897.157 grad(E)=2.567 E(BOND)=690.402 E(ANGL)=130.627 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1886.341 E(ELEC)=-27507.128 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 29 ------ stepsize= 0.0013 ----------------------- | Etotal =-21897.381 grad(E)=2.574 E(BOND)=691.198 E(ANGL)=130.650 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1885.387 E(ELEC)=-27507.216 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 30 ------ stepsize= 0.0010 ----------------------- | Etotal =-21897.618 grad(E)=2.576 E(BOND)=694.086 E(ANGL)=131.470 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1884.334 E(ELEC)=-27510.109 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-21897.699 grad(E)=2.568 E(BOND)=693.018 E(ANGL)=131.157 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1884.669 E(ELEC)=-27509.144 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-21897.687 grad(E)=2.578 E(BOND)=691.961 E(ANGL)=130.067 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1884.309 E(ELEC)=-27506.625 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21897.760 grad(E)=2.566 E(BOND)=692.495 E(ANGL)=130.588 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1884.496 E(ELEC)=-27507.940 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-21897.816 grad(E)=2.566 E(BOND)=692.524 E(ANGL)=130.607 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1884.393 E(ELEC)=-27507.943 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 35 ------ stepsize= 0.0029 ----------------------- | Etotal =-21898.211 grad(E)=2.567 E(BOND)=692.855 E(ANGL)=130.796 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1883.493 E(ELEC)=-27507.957 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 36 ------ stepsize= 0.0042 ----------------------- | Etotal =-21898.425 grad(E)=2.574 E(BOND)=693.537 E(ANGL)=131.131 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1882.255 E(ELEC)=-27507.950 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 37 ------ stepsize= 0.0015 ----------------------- | Etotal =-21897.204 grad(E)=2.715 E(BOND)=690.432 E(ANGL)=130.014 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1880.681 E(ELEC)=-27500.932 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-21898.597 grad(E)=2.569 E(BOND)=692.579 E(ANGL)=130.536 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1881.820 E(ELEC)=-27506.134 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21898.714 grad(E)=2.566 E(BOND)=692.348 E(ANGL)=130.626 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1881.677 E(ELEC)=-27505.966 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.730 grad(E)=2.567 E(BOND)=692.257 E(ANGL)=130.685 | | E(DIHE)=2812.264 E(IMPR)=2.055 E(VDW )=1881.602 E(ELEC)=-27505.875 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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 | ------------------------------------------------------------------------------- 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 14914 exclusions, 5043 interactions(1-4) and 9871 GB exclusions NBONDS: found 818548 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 =-24148.541 grad(E)=2.342 E(BOND)=692.257 E(ANGL)=130.685 | | E(DIHE)=562.453 E(IMPR)=2.055 E(VDW )=1881.602 E(ELEC)=-27505.875 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=85.328 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24157.711 grad(E)=1.996 E(BOND)=688.564 E(ANGL)=131.064 | | E(DIHE)=562.684 E(IMPR)=2.144 E(VDW )=1880.111 E(ELEC)=-27509.699 | | E(HARM)=0.010 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=85.102 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24179.374 grad(E)=2.418 E(BOND)=685.485 E(ANGL)=138.905 | | E(DIHE)=564.008 E(IMPR)=2.776 E(VDW )=1872.985 E(ELEC)=-27529.018 | | E(HARM)=0.363 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=83.993 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24212.724 grad(E)=1.763 E(BOND)=677.335 E(ANGL)=155.932 | | E(DIHE)=564.126 E(IMPR)=4.689 E(VDW )=1865.165 E(ELEC)=-27560.378 | | E(HARM)=1.598 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=77.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-24213.020 grad(E)=1.950 E(BOND)=678.612 E(ANGL)=158.359 | | E(DIHE)=564.148 E(IMPR)=4.945 E(VDW )=1864.454 E(ELEC)=-27563.612 | | E(HARM)=1.786 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=76.653 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24241.043 grad(E)=1.606 E(BOND)=675.269 E(ANGL)=164.276 | | E(DIHE)=565.211 E(IMPR)=7.776 E(VDW )=1854.346 E(ELEC)=-27584.622 | | E(HARM)=3.511 E(CDIH)=1.510 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24244.733 grad(E)=2.180 E(BOND)=679.698 E(ANGL)=170.009 | | E(DIHE)=565.862 E(IMPR)=9.618 E(VDW )=1849.727 E(ELEC)=-27595.484 | | E(HARM)=4.772 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=69.286 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24256.267 grad(E)=2.696 E(BOND)=690.058 E(ANGL)=181.121 | | E(DIHE)=566.695 E(IMPR)=16.382 E(VDW )=1834.959 E(ELEC)=-27623.580 | | E(HARM)=9.626 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=64.710 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24264.349 grad(E)=1.471 E(BOND)=677.373 E(ANGL)=174.906 | | E(DIHE)=566.328 E(IMPR)=13.505 E(VDW )=1840.224 E(ELEC)=-27612.742 | | E(HARM)=7.453 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=66.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24276.938 grad(E)=1.119 E(BOND)=676.311 E(ANGL)=172.481 | | E(DIHE)=566.260 E(IMPR)=15.088 E(VDW )=1836.350 E(ELEC)=-27618.938 | | E(HARM)=8.573 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=65.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-24279.721 grad(E)=1.553 E(BOND)=679.298 E(ANGL)=172.251 | | E(DIHE)=566.233 E(IMPR)=16.349 E(VDW )=1833.698 E(ELEC)=-27623.490 | | E(HARM)=9.544 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=64.763 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24288.656 grad(E)=1.811 E(BOND)=680.784 E(ANGL)=173.129 | | E(DIHE)=566.611 E(IMPR)=19.480 E(VDW )=1830.915 E(ELEC)=-27636.223 | | E(HARM)=12.208 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=62.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24290.527 grad(E)=1.198 E(BOND)=677.285 E(ANGL)=171.873 | | E(DIHE)=566.486 E(IMPR)=18.507 E(VDW )=1831.624 E(ELEC)=-27632.460 | | E(HARM)=11.334 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=63.370 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24299.539 grad(E)=0.950 E(BOND)=674.989 E(ANGL)=172.697 | | E(DIHE)=566.445 E(IMPR)=19.740 E(VDW )=1831.238 E(ELEC)=-27641.376 | | E(HARM)=12.608 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=62.898 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-24301.399 grad(E)=1.363 E(BOND)=676.243 E(ANGL)=174.271 | | E(DIHE)=566.433 E(IMPR)=20.662 E(VDW )=1831.119 E(ELEC)=-27647.679 | | E(HARM)=13.627 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=62.606 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24310.394 grad(E)=1.310 E(BOND)=673.192 E(ANGL)=176.510 | | E(DIHE)=566.609 E(IMPR)=22.710 E(VDW )=1832.214 E(ELEC)=-27661.885 | | E(HARM)=16.491 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=62.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24310.644 grad(E)=1.117 E(BOND)=672.553 E(ANGL)=175.893 | | E(DIHE)=566.580 E(IMPR)=22.403 E(VDW )=1832.008 E(ELEC)=-27659.858 | | E(HARM)=16.042 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=62.607 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24319.073 grad(E)=0.887 E(BOND)=671.104 E(ANGL)=175.272 | | E(DIHE)=566.743 E(IMPR)=23.597 E(VDW )=1831.942 E(ELEC)=-27668.790 | | E(HARM)=17.926 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=62.142 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24320.206 grad(E)=1.200 E(BOND)=672.270 E(ANGL)=175.702 | | E(DIHE)=566.836 E(IMPR)=24.256 E(VDW )=1832.013 E(ELEC)=-27673.421 | | E(HARM)=19.003 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=61.926 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24326.974 grad(E)=1.454 E(BOND)=675.880 E(ANGL)=180.100 | | E(DIHE)=567.162 E(IMPR)=26.548 E(VDW )=1828.804 E(ELEC)=-27690.726 | | E(HARM)=22.789 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=61.112 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24327.592 grad(E)=1.095 E(BOND)=673.589 E(ANGL)=178.679 | | E(DIHE)=567.083 E(IMPR)=26.010 E(VDW )=1829.473 E(ELEC)=-27686.831 | | E(HARM)=21.878 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=61.282 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24335.198 grad(E)=0.878 E(BOND)=671.504 E(ANGL)=181.770 | | E(DIHE)=567.503 E(IMPR)=27.542 E(VDW )=1826.201 E(ELEC)=-27696.214 | | E(HARM)=24.607 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=60.610 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24335.692 grad(E)=1.102 E(BOND)=671.942 E(ANGL)=183.271 | | E(DIHE)=567.648 E(IMPR)=28.071 E(VDW )=1825.196 E(ELEC)=-27699.299 | | E(HARM)=25.576 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=60.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24342.276 grad(E)=1.220 E(BOND)=670.463 E(ANGL)=187.073 | | E(DIHE)=568.415 E(IMPR)=29.771 E(VDW )=1819.462 E(ELEC)=-27708.087 | | E(HARM)=29.365 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=59.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24342.512 grad(E)=1.014 E(BOND)=669.841 E(ANGL)=186.236 | | E(DIHE)=568.291 E(IMPR)=29.492 E(VDW )=1820.321 E(ELEC)=-27706.706 | | E(HARM)=28.732 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=59.919 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24348.276 grad(E)=0.939 E(BOND)=669.236 E(ANGL)=188.473 | | E(DIHE)=569.017 E(IMPR)=30.669 E(VDW )=1815.968 E(ELEC)=-27713.785 | | E(HARM)=31.654 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=59.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24348.276 grad(E)=0.936 E(BOND)=669.224 E(ANGL)=188.460 | | E(DIHE)=569.014 E(IMPR)=30.664 E(VDW )=1815.984 E(ELEC)=-27713.757 | | E(HARM)=31.642 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=59.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24353.416 grad(E)=0.812 E(BOND)=667.068 E(ANGL)=191.250 | | E(DIHE)=569.632 E(IMPR)=31.779 E(VDW )=1813.384 E(ELEC)=-27721.119 | | E(HARM)=34.339 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=58.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24353.430 grad(E)=0.854 E(BOND)=667.105 E(ANGL)=191.461 | | E(DIHE)=569.667 E(IMPR)=31.844 E(VDW )=1813.247 E(ELEC)=-27721.528 | | E(HARM)=34.496 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=58.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24357.289 grad(E)=0.929 E(BOND)=666.928 E(ANGL)=194.643 | | E(DIHE)=570.100 E(IMPR)=32.695 E(VDW )=1811.895 E(ELEC)=-27729.720 | | E(HARM)=36.851 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=58.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24357.323 grad(E)=0.851 E(BOND)=666.717 E(ANGL)=194.300 | | E(DIHE)=570.063 E(IMPR)=32.619 E(VDW )=1812.002 E(ELEC)=-27729.023 | | E(HARM)=36.642 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=58.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24361.698 grad(E)=0.724 E(BOND)=667.400 E(ANGL)=195.240 | | E(DIHE)=570.414 E(IMPR)=33.215 E(VDW )=1811.371 E(ELEC)=-27736.951 | | E(HARM)=38.643 E(CDIH)=1.255 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24361.762 grad(E)=0.813 E(BOND)=667.825 E(ANGL)=195.489 | | E(DIHE)=570.464 E(IMPR)=33.302 E(VDW )=1811.298 E(ELEC)=-27738.030 | | E(HARM)=38.931 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=57.636 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24365.501 grad(E)=0.878 E(BOND)=668.865 E(ANGL)=196.489 | | E(DIHE)=570.797 E(IMPR)=33.777 E(VDW )=1810.583 E(ELEC)=-27745.230 | | E(HARM)=40.928 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=57.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24365.518 grad(E)=0.827 E(BOND)=668.645 E(ANGL)=196.377 | | E(DIHE)=570.776 E(IMPR)=33.745 E(VDW )=1810.621 E(ELEC)=-27744.784 | | E(HARM)=40.798 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=57.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24369.300 grad(E)=0.727 E(BOND)=667.360 E(ANGL)=198.068 | | E(DIHE)=571.134 E(IMPR)=34.384 E(VDW )=1809.956 E(ELEC)=-27751.161 | | E(HARM)=42.822 E(CDIH)=0.953 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24369.300 grad(E)=0.721 E(BOND)=667.350 E(ANGL)=198.048 | | E(DIHE)=571.131 E(IMPR)=34.378 E(VDW )=1809.961 E(ELEC)=-27751.108 | | E(HARM)=42.805 E(CDIH)=0.951 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24372.377 grad(E)=0.713 E(BOND)=666.072 E(ANGL)=199.058 | | E(DIHE)=571.368 E(IMPR)=35.030 E(VDW )=1808.722 E(ELEC)=-27755.281 | | E(HARM)=44.421 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=56.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24372.394 grad(E)=0.764 E(BOND)=666.116 E(ANGL)=199.180 | | E(DIHE)=571.387 E(IMPR)=35.083 E(VDW )=1808.631 E(ELEC)=-27755.608 | | E(HARM)=44.554 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=56.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24375.194 grad(E)=0.725 E(BOND)=665.515 E(ANGL)=199.946 | | E(DIHE)=571.704 E(IMPR)=35.629 E(VDW )=1806.897 E(ELEC)=-27758.943 | | E(HARM)=46.191 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=56.822 | | 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 | ------------------------------------------------------------------------------- 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 =-24421.386 grad(E)=0.752 E(BOND)=665.515 E(ANGL)=199.946 | | E(DIHE)=571.704 E(IMPR)=35.629 E(VDW )=1806.897 E(ELEC)=-27758.943 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=56.822 | | 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= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-24416.674 grad(E)=2.228 E(BOND)=670.245 E(ANGL)=200.413 | | E(DIHE)=571.694 E(IMPR)=36.356 E(VDW )=1806.039 E(ELEC)=-27761.792 | | E(HARM)=0.074 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=56.903 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-24423.166 grad(E)=0.552 E(BOND)=664.833 E(ANGL)=199.757 | | E(DIHE)=571.698 E(IMPR)=35.870 E(VDW )=1806.586 E(ELEC)=-27759.919 | | E(HARM)=0.009 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=56.841 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-24424.601 grad(E)=0.388 E(BOND)=664.948 E(ANGL)=199.866 | | E(DIHE)=571.683 E(IMPR)=36.181 E(VDW )=1806.166 E(ELEC)=-27761.272 | | E(HARM)=0.026 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=56.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24425.234 grad(E)=0.521 E(BOND)=665.720 E(ANGL)=200.264 | | E(DIHE)=571.666 E(IMPR)=36.567 E(VDW )=1805.670 E(ELEC)=-27762.925 | | E(HARM)=0.066 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=56.800 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24427.359 grad(E)=0.585 E(BOND)=666.218 E(ANGL)=201.429 | | E(DIHE)=571.820 E(IMPR)=37.676 E(VDW )=1804.487 E(ELEC)=-27766.867 | | E(HARM)=0.185 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=56.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24427.400 grad(E)=0.674 E(BOND)=666.489 E(ANGL)=201.679 | | E(DIHE)=571.846 E(IMPR)=37.856 E(VDW )=1804.307 E(ELEC)=-27767.494 | | E(HARM)=0.213 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=56.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-24430.222 grad(E)=0.512 E(BOND)=665.371 E(ANGL)=205.241 | | E(DIHE)=572.042 E(IMPR)=39.335 E(VDW )=1802.401 E(ELEC)=-27773.017 | | E(HARM)=0.481 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=56.658 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24430.508 grad(E)=0.665 E(BOND)=665.347 E(ANGL)=207.031 | | E(DIHE)=572.131 E(IMPR)=39.992 E(VDW )=1801.622 E(ELEC)=-27775.409 | | E(HARM)=0.642 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=56.719 | | 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= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-24433.275 grad(E)=0.725 E(BOND)=664.650 E(ANGL)=212.499 | | E(DIHE)=572.480 E(IMPR)=42.079 E(VDW )=1799.266 E(ELEC)=-27783.657 | | E(HARM)=1.328 E(CDIH)=1.191 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24433.290 grad(E)=0.674 E(BOND)=664.581 E(ANGL)=212.077 | | E(DIHE)=572.455 E(IMPR)=41.930 E(VDW )=1799.422 E(ELEC)=-27783.082 | | E(HARM)=1.270 E(CDIH)=1.182 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 | ------------------------------------------------------------------------------- NBONDS: found 818522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24435.632 grad(E)=0.741 E(BOND)=665.017 E(ANGL)=215.017 | | E(DIHE)=572.877 E(IMPR)=43.756 E(VDW )=1797.895 E(ELEC)=-27789.901 | | E(HARM)=2.136 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=56.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24435.690 grad(E)=0.643 E(BOND)=664.734 E(ANGL)=214.554 | | E(DIHE)=572.820 E(IMPR)=43.506 E(VDW )=1798.087 E(ELEC)=-27788.983 | | E(HARM)=2.003 E(CDIH)=1.015 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24438.239 grad(E)=0.588 E(BOND)=665.101 E(ANGL)=216.001 | | E(DIHE)=572.992 E(IMPR)=44.804 E(VDW )=1797.187 E(ELEC)=-27794.513 | | E(HARM)=2.832 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=56.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24438.308 grad(E)=0.680 E(BOND)=665.422 E(ANGL)=216.362 | | E(DIHE)=573.026 E(IMPR)=45.055 E(VDW )=1797.031 E(ELEC)=-27795.563 | | E(HARM)=3.010 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=56.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24441.094 grad(E)=0.593 E(BOND)=665.661 E(ANGL)=217.918 | | E(DIHE)=573.326 E(IMPR)=46.347 E(VDW )=1796.631 E(ELEC)=-27802.485 | | E(HARM)=4.210 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=56.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24441.103 grad(E)=0.628 E(BOND)=665.765 E(ANGL)=218.047 | | E(DIHE)=573.345 E(IMPR)=46.426 E(VDW )=1796.612 E(ELEC)=-27802.903 | | E(HARM)=4.291 E(CDIH)=1.054 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24443.841 grad(E)=0.622 E(BOND)=666.012 E(ANGL)=218.893 | | E(DIHE)=573.610 E(IMPR)=47.266 E(VDW )=1796.564 E(ELEC)=-27808.836 | | E(HARM)=5.512 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=56.001 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24443.922 grad(E)=0.734 E(BOND)=666.362 E(ANGL)=219.164 | | E(DIHE)=573.666 E(IMPR)=47.443 E(VDW )=1796.570 E(ELEC)=-27810.055 | | E(HARM)=5.788 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=55.951 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24447.187 grad(E)=0.593 E(BOND)=665.540 E(ANGL)=220.376 | | E(DIHE)=574.074 E(IMPR)=48.094 E(VDW )=1796.600 E(ELEC)=-27816.244 | | E(HARM)=7.475 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=55.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24447.271 grad(E)=0.682 E(BOND)=665.704 E(ANGL)=220.713 | | E(DIHE)=574.152 E(IMPR)=48.222 E(VDW )=1796.624 E(ELEC)=-27817.400 | | E(HARM)=7.822 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=55.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24450.167 grad(E)=0.708 E(BOND)=664.972 E(ANGL)=221.365 | | E(DIHE)=574.607 E(IMPR)=48.650 E(VDW )=1796.063 E(ELEC)=-27822.220 | | E(HARM)=9.754 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=55.796 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24450.167 grad(E)=0.705 E(BOND)=664.968 E(ANGL)=221.361 | | E(DIHE)=574.606 E(IMPR)=48.649 E(VDW )=1796.065 E(ELEC)=-27822.202 | | E(HARM)=9.747 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=55.795 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24452.599 grad(E)=0.754 E(BOND)=665.438 E(ANGL)=221.769 | | E(DIHE)=575.008 E(IMPR)=49.064 E(VDW )=1794.823 E(ELEC)=-27827.357 | | E(HARM)=11.850 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=55.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24452.663 grad(E)=0.646 E(BOND)=665.138 E(ANGL)=221.634 | | E(DIHE)=574.951 E(IMPR)=49.002 E(VDW )=1794.983 E(ELEC)=-27826.643 | | E(HARM)=11.542 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=55.843 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24454.973 grad(E)=0.532 E(BOND)=665.422 E(ANGL)=221.928 | | E(DIHE)=575.344 E(IMPR)=49.314 E(VDW )=1793.589 E(ELEC)=-27830.290 | | E(HARM)=13.066 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=55.798 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-24455.000 grad(E)=0.588 E(BOND)=665.607 E(ANGL)=222.014 | | E(DIHE)=575.392 E(IMPR)=49.354 E(VDW )=1793.431 E(ELEC)=-27830.727 | | E(HARM)=13.259 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=55.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24456.641 grad(E)=0.550 E(BOND)=664.838 E(ANGL)=223.038 | | E(DIHE)=575.635 E(IMPR)=49.591 E(VDW )=1791.962 E(ELEC)=-27833.517 | | E(HARM)=14.699 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=56.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-24456.679 grad(E)=0.471 E(BOND)=664.788 E(ANGL)=222.850 | | E(DIHE)=575.602 E(IMPR)=49.557 E(VDW )=1792.149 E(ELEC)=-27833.147 | | E(HARM)=14.500 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=55.975 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24457.780 grad(E)=0.434 E(BOND)=664.420 E(ANGL)=224.021 | | E(DIHE)=575.792 E(IMPR)=49.618 E(VDW )=1791.443 E(ELEC)=-27835.211 | | E(HARM)=15.237 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=56.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24457.781 grad(E)=0.444 E(BOND)=664.426 E(ANGL)=224.058 | | E(DIHE)=575.797 E(IMPR)=49.620 E(VDW )=1791.425 E(ELEC)=-27835.265 | | E(HARM)=15.257 E(CDIH)=0.865 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24458.943 grad(E)=0.338 E(BOND)=664.106 E(ANGL)=225.104 | | E(DIHE)=575.954 E(IMPR)=49.723 E(VDW )=1790.872 E(ELEC)=-27837.400 | | E(HARM)=15.841 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=55.987 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24458.980 grad(E)=0.398 E(BOND)=664.173 E(ANGL)=225.379 | | E(DIHE)=575.989 E(IMPR)=49.748 E(VDW )=1790.759 E(ELEC)=-27837.860 | | E(HARM)=15.973 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=55.979 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24459.823 grad(E)=0.463 E(BOND)=663.724 E(ANGL)=226.213 | | E(DIHE)=576.098 E(IMPR)=49.909 E(VDW )=1790.277 E(ELEC)=-27839.547 | | E(HARM)=16.458 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=56.030 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24459.836 grad(E)=0.411 E(BOND)=663.703 E(ANGL)=226.105 | | E(DIHE)=576.086 E(IMPR)=49.891 E(VDW )=1790.327 E(ELEC)=-27839.366 | | E(HARM)=16.404 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=56.023 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24460.864 grad(E)=0.344 E(BOND)=663.373 E(ANGL)=226.347 | | E(DIHE)=576.150 E(IMPR)=50.074 E(VDW )=1790.057 E(ELEC)=-27840.719 | | E(HARM)=16.730 E(CDIH)=1.005 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24460.909 grad(E)=0.417 E(BOND)=663.405 E(ANGL)=226.460 | | E(DIHE)=576.167 E(IMPR)=50.125 E(VDW )=1789.995 E(ELEC)=-27841.067 | | E(HARM)=16.820 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=56.146 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24461.837 grad(E)=0.444 E(BOND)=664.462 E(ANGL)=225.503 | | E(DIHE)=576.265 E(IMPR)=50.437 E(VDW )=1789.589 E(ELEC)=-27842.514 | | E(HARM)=17.178 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=56.232 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24461.854 grad(E)=0.389 E(BOND)=664.258 E(ANGL)=225.588 | | E(DIHE)=576.253 E(IMPR)=50.398 E(VDW )=1789.634 E(ELEC)=-27842.341 | | E(HARM)=17.132 E(CDIH)=1.002 E(NCS )=0.000 E(NOE )=56.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24462.656 grad(E)=0.353 E(BOND)=665.101 E(ANGL)=224.417 | | E(DIHE)=576.346 E(IMPR)=50.614 E(VDW )=1789.490 E(ELEC)=-27843.058 | | E(HARM)=17.356 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=56.214 | | 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 | ------------------------------------------------------------------------------- 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] : -19.77721 -6.87962 5.39505 velocity [A/ps] : 0.02096 -0.01382 -0.00594 ang. mom. [amu A/ps] : 84658.72443-100700.89140 -47983.80931 kin. ener. [Kcal/mol] : 0.23206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77721 -6.87962 5.39505 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22758.163 E(kin)=1721.849 temperature=98.980 | | Etotal =-24480.012 grad(E)=0.389 E(BOND)=665.101 E(ANGL)=224.417 | | E(DIHE)=576.346 E(IMPR)=50.614 E(VDW )=1789.490 E(ELEC)=-27843.058 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=56.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20693.686 E(kin)=1440.053 temperature=82.781 | | Etotal =-22133.740 grad(E)=16.351 E(BOND)=1280.991 E(ANGL)=645.698 | | E(DIHE)=595.517 E(IMPR)=74.712 E(VDW )=1800.645 E(ELEC)=-27025.210 | | E(HARM)=421.049 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=67.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21551.632 E(kin)=1402.169 temperature=80.604 | | Etotal =-22953.802 grad(E)=12.805 E(BOND)=1006.584 E(ANGL)=515.734 | | E(DIHE)=583.712 E(IMPR)=64.444 E(VDW )=1846.455 E(ELEC)=-27388.944 | | E(HARM)=353.571 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=61.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=662.806 E(kin)=180.517 temperature=10.377 | | Etotal =576.731 grad(E)=2.490 E(BOND)=108.302 E(ANGL)=102.111 | | E(DIHE)=5.798 E(IMPR)=7.190 E(VDW )=43.886 E(ELEC)=298.922 | | E(HARM)=146.410 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21004.564 E(kin)=1777.221 temperature=102.163 | | Etotal =-22781.785 grad(E)=15.147 E(BOND)=990.100 E(ANGL)=625.870 | | E(DIHE)=610.526 E(IMPR)=71.856 E(VDW )=1869.463 E(ELEC)=-27390.224 | | E(HARM)=380.941 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=57.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20776.844 E(kin)=1803.802 temperature=103.691 | | Etotal =-22580.647 grad(E)=14.586 E(BOND)=1074.981 E(ANGL)=600.764 | | E(DIHE)=605.820 E(IMPR)=78.043 E(VDW )=1824.078 E(ELEC)=-27249.012 | | E(HARM)=420.653 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=60.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.959 E(kin)=148.506 temperature=8.537 | | Etotal =213.446 grad(E)=1.794 E(BOND)=101.012 E(ANGL)=75.322 | | E(DIHE)=5.038 E(IMPR)=4.882 E(VDW )=23.407 E(ELEC)=136.552 | | E(HARM)=26.733 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21164.238 E(kin)=1602.986 temperature=92.147 | | Etotal =-22767.224 grad(E)=13.695 E(BOND)=1040.782 E(ANGL)=558.249 | | E(DIHE)=594.766 E(IMPR)=71.244 E(VDW )=1835.267 E(ELEC)=-27318.978 | | E(HARM)=387.112 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=61.058 | | 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 100 steps ----------------------- | E(kin)+E(total)=616.284 E(kin)=260.091 temperature=14.951 | | Etotal =473.181 grad(E)=2.346 E(BOND)=110.164 E(ANGL)=99.286 | | E(DIHE)=12.316 E(IMPR)=9.165 E(VDW )=36.907 E(ELEC)=242.684 | | E(HARM)=110.454 E(CDIH)=1.049 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 818703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20895.672 E(kin)=1780.010 temperature=102.324 | | Etotal =-22675.682 grad(E)=13.982 E(BOND)=1054.342 E(ANGL)=573.419 | | E(DIHE)=610.607 E(IMPR)=71.887 E(VDW )=1836.578 E(ELEC)=-27291.795 | | E(HARM)=404.911 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=59.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20937.745 E(kin)=1721.630 temperature=98.968 | | Etotal =-22659.375 grad(E)=14.246 E(BOND)=1067.754 E(ANGL)=587.419 | | E(DIHE)=612.598 E(IMPR)=69.551 E(VDW )=1877.330 E(ELEC)=-27343.399 | | E(HARM)=407.410 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=57.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.032 E(kin)=106.206 temperature=6.105 | | Etotal =107.380 grad(E)=1.384 E(BOND)=82.190 E(ANGL)=49.082 | | E(DIHE)=1.247 E(IMPR)=2.594 E(VDW )=13.583 E(ELEC)=34.661 | | E(HARM)=13.686 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=1.065 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21088.741 E(kin)=1642.534 temperature=94.421 | | Etotal =-22731.274 grad(E)=13.879 E(BOND)=1049.773 E(ANGL)=567.972 | | E(DIHE)=600.710 E(IMPR)=70.679 E(VDW )=1849.288 E(ELEC)=-27327.118 | | E(HARM)=393.878 E(CDIH)=3.619 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=515.113 E(kin)=228.005 temperature=13.107 | | Etotal =394.582 grad(E)=2.091 E(BOND)=102.489 E(ANGL)=86.970 | | E(DIHE)=13.127 E(IMPR)=7.673 E(VDW )=36.916 E(ELEC)=199.491 | | E(HARM)=91.035 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=3.380 | | 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 818736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20976.335 E(kin)=1745.445 temperature=100.337 | | Etotal =-22721.781 grad(E)=13.905 E(BOND)=1034.677 E(ANGL)=573.609 | | E(DIHE)=595.811 E(IMPR)=67.369 E(VDW )=1838.967 E(ELEC)=-27302.181 | | E(HARM)=402.586 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=62.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20948.512 E(kin)=1754.018 temperature=100.830 | | Etotal =-22702.530 grad(E)=14.204 E(BOND)=1045.993 E(ANGL)=580.543 | | E(DIHE)=602.132 E(IMPR)=72.199 E(VDW )=1846.066 E(ELEC)=-27322.140 | | E(HARM)=405.631 E(CDIH)=4.188 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 50 steps ----------------------- | E(kin)+E(total)=17.711 E(kin)=70.654 temperature=4.062 | | Etotal =65.153 grad(E)=0.754 E(BOND)=61.953 E(ANGL)=26.543 | | E(DIHE)=3.972 E(IMPR)=2.644 E(VDW )=12.567 E(ELEC)=35.511 | | E(HARM)=11.527 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=1.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21053.683 E(kin)=1670.405 temperature=96.023 | | Etotal =-22724.088 grad(E)=13.960 E(BOND)=1048.828 E(ANGL)=571.115 | | E(DIHE)=601.065 E(IMPR)=71.059 E(VDW )=1848.482 E(ELEC)=-27325.874 | | E(HARM)=396.816 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=60.658 | | 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 200 steps ----------------------- | E(kin)+E(total)=450.302 E(kin)=206.320 temperature=11.860 | | Etotal =343.493 grad(E)=1.855 E(BOND)=94.023 E(ANGL)=76.672 | | E(DIHE)=11.557 E(IMPR)=6.807 E(VDW )=32.611 E(ELEC)=173.688 | | E(HARM)=79.213 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=3.287 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77737 -6.87975 5.39543 velocity [A/ps] : 0.00958 -0.00273 0.01419 ang. mom. [amu A/ps] : -10227.85432 -49883.07998 141492.44259 kin. ener. [Kcal/mol] : 0.10475 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] : -19.77737 -6.87975 5.39543 velocity [A/ps] : 0.01328 0.02015 -0.01470 ang. mom. [amu A/ps] : 70134.64483 -14530.60788 -20095.58908 kin. ener. [Kcal/mol] : 0.27849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77737 -6.87975 5.39543 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19649.453 E(kin)=3474.914 temperature=199.755 | | Etotal =-23124.367 grad(E)=13.534 E(BOND)=1034.677 E(ANGL)=573.609 | | E(DIHE)=595.811 E(IMPR)=67.369 E(VDW )=1838.967 E(ELEC)=-27302.181 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=62.799 | | 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 818464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17094.553 E(kin)=3216.943 temperature=184.926 | | Etotal =-20311.496 grad(E)=22.349 E(BOND)=1776.234 E(ANGL)=1024.876 | | E(DIHE)=608.292 E(IMPR)=91.164 E(VDW )=1791.014 E(ELEC)=-26496.603 | | E(HARM)=813.824 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=71.833 | | 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)=-18125.301 E(kin)=3057.894 temperature=175.783 | | Etotal =-21183.195 grad(E)=19.903 E(BOND)=1483.339 E(ANGL)=902.465 | | E(DIHE)=600.251 E(IMPR)=79.255 E(VDW )=1850.558 E(ELEC)=-26863.931 | | E(HARM)=689.978 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=69.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=838.704 E(kin)=222.747 temperature=12.805 | | Etotal =713.959 grad(E)=1.810 E(BOND)=125.050 E(ANGL)=114.360 | | E(DIHE)=3.755 E(IMPR)=6.619 E(VDW )=51.763 E(ELEC)=300.137 | | E(HARM)=274.138 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=4.581 | | 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 817981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17385.977 E(kin)=3496.001 temperature=200.967 | | Etotal =-20881.978 grad(E)=22.018 E(BOND)=1560.539 E(ANGL)=1031.951 | | E(DIHE)=616.923 E(IMPR)=82.819 E(VDW )=1904.072 E(ELEC)=-26927.625 | | E(HARM)=775.425 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=68.138 | | 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)=-17155.709 E(kin)=3536.688 temperature=203.306 | | Etotal =-20692.397 grad(E)=21.496 E(BOND)=1607.046 E(ANGL)=1004.822 | | E(DIHE)=613.699 E(IMPR)=91.685 E(VDW )=1883.206 E(ELEC)=-26739.500 | | E(HARM)=774.648 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=66.035 | | 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)=140.259 E(kin)=130.236 temperature=7.487 | | Etotal =205.093 grad(E)=1.115 E(BOND)=90.428 E(ANGL)=70.547 | | E(DIHE)=3.537 E(IMPR)=3.105 E(VDW )=43.405 E(ELEC)=170.480 | | E(HARM)=23.887 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=5.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17640.505 E(kin)=3297.291 temperature=189.544 | | Etotal =-20937.796 grad(E)=20.700 E(BOND)=1545.193 E(ANGL)=953.643 | | E(DIHE)=606.975 E(IMPR)=85.470 E(VDW )=1866.882 E(ELEC)=-26801.716 | | E(HARM)=732.313 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=67.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=772.383 E(kin)=300.998 temperature=17.303 | | Etotal =579.759 grad(E)=1.701 E(BOND)=125.432 E(ANGL)=107.920 | | E(DIHE)=7.649 E(IMPR)=8.084 E(VDW )=50.479 E(ELEC)=251.880 | | E(HARM)=199.131 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=5.259 | | 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 818384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17243.925 E(kin)=3435.718 temperature=197.502 | | Etotal =-20679.643 grad(E)=21.506 E(BOND)=1588.524 E(ANGL)=964.285 | | E(DIHE)=616.731 E(IMPR)=85.953 E(VDW )=1867.840 E(ELEC)=-26657.788 | | E(HARM)=780.498 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=65.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17327.468 E(kin)=3452.727 temperature=198.480 | | Etotal =-20780.195 grad(E)=21.220 E(BOND)=1593.258 E(ANGL)=980.127 | | E(DIHE)=619.880 E(IMPR)=81.265 E(VDW )=1900.840 E(ELEC)=-26821.809 | | E(HARM)=795.416 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=64.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.290 E(kin)=90.751 temperature=5.217 | | Etotal =104.321 grad(E)=0.949 E(BOND)=88.874 E(ANGL)=53.619 | | E(DIHE)=1.483 E(IMPR)=2.444 E(VDW )=20.257 E(ELEC)=64.943 | | E(HARM)=15.976 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=4.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17536.159 E(kin)=3349.103 temperature=192.523 | | Etotal =-20885.262 grad(E)=20.873 E(BOND)=1561.214 E(ANGL)=962.471 | | E(DIHE)=611.276 E(IMPR)=84.068 E(VDW )=1878.201 E(ELEC)=-26808.414 | | E(HARM)=753.347 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=66.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=648.359 E(kin)=261.752 temperature=15.047 | | Etotal =482.937 grad(E)=1.513 E(BOND)=116.769 E(ANGL)=94.227 | | E(DIHE)=8.761 E(IMPR)=7.035 E(VDW )=45.736 E(ELEC)=209.264 | | E(HARM)=165.546 E(CDIH)=1.623 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 | ------------------------------------------------------------------------------- NBONDS: found 818641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17368.163 E(kin)=3693.509 temperature=212.321 | | Etotal =-21061.671 grad(E)=19.862 E(BOND)=1430.151 E(ANGL)=898.585 | | E(DIHE)=604.705 E(IMPR)=86.990 E(VDW )=1887.770 E(ELEC)=-26800.541 | | E(HARM)=747.681 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=76.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17274.326 E(kin)=3506.706 temperature=201.583 | | Etotal =-20781.032 grad(E)=21.255 E(BOND)=1577.839 E(ANGL)=977.922 | | E(DIHE)=610.634 E(IMPR)=87.319 E(VDW )=1897.706 E(ELEC)=-26780.503 | | E(HARM)=769.945 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=71.619 | | 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)=36.438 E(kin)=82.311 temperature=4.732 | | Etotal =97.081 grad(E)=0.771 E(BOND)=83.029 E(ANGL)=41.034 | | E(DIHE)=4.779 E(IMPR)=2.628 E(VDW )=26.916 E(ELEC)=91.388 | | E(HARM)=7.206 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=5.562 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17470.701 E(kin)=3388.504 temperature=194.788 | | Etotal =-20859.205 grad(E)=20.969 E(BOND)=1565.370 E(ANGL)=966.334 | | E(DIHE)=611.116 E(IMPR)=84.881 E(VDW )=1883.077 E(ELEC)=-26801.436 | | E(HARM)=757.497 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=67.919 | | 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 200 steps ----------------------- | E(kin)+E(total)=573.118 E(kin)=240.284 temperature=13.813 | | Etotal =423.455 grad(E)=1.376 E(BOND)=109.552 E(ANGL)=84.408 | | E(DIHE)=7.959 E(IMPR)=6.389 E(VDW )=42.677 E(ELEC)=187.290 | | E(HARM)=143.592 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=5.803 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77684 -6.88127 5.39537 velocity [A/ps] : 0.02076 0.01514 0.01060 ang. mom. [amu A/ps] : 46140.89494 83847.62956 86636.07091 kin. ener. [Kcal/mol] : 0.26940 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] : -19.77684 -6.88127 5.39537 velocity [A/ps] : 0.00590 -0.01711 -0.02904 ang. mom. [amu A/ps] :-208504.38802 27249.44711 127564.79045 kin. ener. [Kcal/mol] : 0.40838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77684 -6.88127 5.39537 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16584.476 E(kin)=5224.876 temperature=300.352 | | Etotal =-21809.352 grad(E)=19.412 E(BOND)=1430.151 E(ANGL)=898.585 | | E(DIHE)=604.705 E(IMPR)=86.990 E(VDW )=1887.770 E(ELEC)=-26800.541 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=76.149 | | 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 817862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13398.123 E(kin)=4981.379 temperature=286.354 | | Etotal =-18379.502 grad(E)=27.895 E(BOND)=2275.950 E(ANGL)=1436.026 | | E(DIHE)=618.729 E(IMPR)=99.601 E(VDW )=1822.057 E(ELEC)=-25928.025 | | E(HARM)=1217.576 E(CDIH)=9.511 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14692.554 E(kin)=4695.276 temperature=269.908 | | Etotal =-19387.830 grad(E)=25.447 E(BOND)=1970.288 E(ANGL)=1284.153 | | E(DIHE)=609.515 E(IMPR)=92.858 E(VDW )=1914.198 E(ELEC)=-26371.845 | | E(HARM)=1032.457 E(CDIH)=7.171 E(NCS )=0.000 E(NOE )=73.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1057.885 E(kin)=278.523 temperature=16.011 | | Etotal =905.707 grad(E)=1.813 E(BOND)=152.630 E(ANGL)=135.428 | | E(DIHE)=3.660 E(IMPR)=6.598 E(VDW )=101.552 E(ELEC)=374.056 | | E(HARM)=413.557 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13646.941 E(kin)=5324.826 temperature=306.097 | | Etotal =-18971.768 grad(E)=27.527 E(BOND)=2151.112 E(ANGL)=1423.340 | | E(DIHE)=628.154 E(IMPR)=94.668 E(VDW )=1950.448 E(ELEC)=-26387.739 | | E(HARM)=1092.806 E(CDIH)=8.762 E(NCS )=0.000 E(NOE )=66.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13404.060 E(kin)=5269.866 temperature=302.938 | | Etotal =-18673.925 grad(E)=27.184 E(BOND)=2161.825 E(ANGL)=1411.731 | | E(DIHE)=627.277 E(IMPR)=100.478 E(VDW )=1877.119 E(ELEC)=-26085.446 | | E(HARM)=1156.013 E(CDIH)=8.896 E(NCS )=0.000 E(NOE )=68.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.703 E(kin)=131.447 temperature=7.556 | | Etotal =195.194 grad(E)=0.997 E(BOND)=114.398 E(ANGL)=82.791 | | E(DIHE)=3.921 E(IMPR)=3.032 E(VDW )=61.752 E(ELEC)=195.547 | | E(HARM)=29.470 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=4.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14048.307 E(kin)=4982.571 temperature=286.423 | | Etotal =-19030.878 grad(E)=26.316 E(BOND)=2066.056 E(ANGL)=1347.942 | | E(DIHE)=618.396 E(IMPR)=96.668 E(VDW )=1895.659 E(ELEC)=-26228.646 | | E(HARM)=1094.235 E(CDIH)=8.034 E(NCS )=0.000 E(NOE )=70.778 | | 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)=990.051 E(kin)=360.507 temperature=20.724 | | Etotal =746.068 grad(E)=1.701 E(BOND)=165.418 E(ANGL)=129.099 | | E(DIHE)=9.657 E(IMPR)=6.394 E(VDW )=86.063 E(ELEC)=331.035 | | E(HARM)=299.609 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=4.564 | | 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 817607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13561.606 E(kin)=5140.763 temperature=295.516 | | Etotal =-18702.368 grad(E)=27.052 E(BOND)=2138.776 E(ANGL)=1391.688 | | E(DIHE)=628.185 E(IMPR)=96.703 E(VDW )=1951.128 E(ELEC)=-26133.494 | | E(HARM)=1140.131 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=73.277 | | 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)=-13664.472 E(kin)=5197.949 temperature=298.804 | | Etotal =-18862.422 grad(E)=26.827 E(BOND)=2129.692 E(ANGL)=1377.934 | | E(DIHE)=629.922 E(IMPR)=96.372 E(VDW )=1964.188 E(ELEC)=-26277.057 | | E(HARM)=1136.875 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=72.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.238 E(kin)=93.821 temperature=5.393 | | Etotal =117.225 grad(E)=0.745 E(BOND)=106.530 E(ANGL)=60.936 | | E(DIHE)=3.832 E(IMPR)=2.475 E(VDW )=9.890 E(ELEC)=87.579 | | E(HARM)=19.790 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=3.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13920.362 E(kin)=5054.364 temperature=290.550 | | Etotal =-18974.726 grad(E)=26.486 E(BOND)=2087.268 E(ANGL)=1357.939 | | E(DIHE)=622.238 E(IMPR)=96.569 E(VDW )=1918.502 E(ELEC)=-26244.783 | | E(HARM)=1108.448 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=71.201 | | 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 150 steps ----------------------- | E(kin)+E(total)=829.035 E(kin)=316.047 temperature=18.168 | | Etotal =618.033 grad(E)=1.474 E(BOND)=151.409 E(ANGL)=112.021 | | E(DIHE)=9.828 E(IMPR)=5.414 E(VDW )=77.550 E(ELEC)=275.923 | | E(HARM)=245.720 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13766.281 E(kin)=5498.293 temperature=316.069 | | Etotal =-19264.574 grad(E)=25.388 E(BOND)=1927.553 E(ANGL)=1306.910 | | E(DIHE)=625.791 E(IMPR)=95.861 E(VDW )=1871.115 E(ELEC)=-26229.331 | | E(HARM)=1054.947 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=75.332 | | 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)=-13603.077 E(kin)=5261.630 temperature=302.464 | | Etotal =-18864.707 grad(E)=26.880 E(BOND)=2124.568 E(ANGL)=1393.691 | | E(DIHE)=629.707 E(IMPR)=100.136 E(VDW )=1913.077 E(ELEC)=-26245.427 | | E(HARM)=1135.348 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=76.880 | | 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)=62.530 E(kin)=92.509 temperature=5.318 | | Etotal =131.350 grad(E)=0.750 E(BOND)=111.571 E(ANGL)=49.328 | | E(DIHE)=2.029 E(IMPR)=3.480 E(VDW )=27.171 E(ELEC)=96.991 | | E(HARM)=30.190 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=5.086 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13841.041 E(kin)=5106.180 temperature=293.528 | | Etotal =-18947.221 grad(E)=26.585 E(BOND)=2096.593 E(ANGL)=1366.877 | | E(DIHE)=624.105 E(IMPR)=97.461 E(VDW )=1917.146 E(ELEC)=-26244.944 | | E(HARM)=1115.173 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=72.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=731.661 E(kin)=291.734 temperature=16.770 | | Etotal =541.347 grad(E)=1.341 E(BOND)=143.410 E(ANGL)=101.289 | | E(DIHE)=9.161 E(IMPR)=5.234 E(VDW )=68.561 E(ELEC)=243.828 | | E(HARM)=213.652 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=5.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77738 -6.88022 5.39481 velocity [A/ps] : 0.06029 0.02943 -0.04679 ang. mom. [amu A/ps] : 88364.70863 191138.40930-163606.18246 kin. ener. [Kcal/mol] : 2.33285 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] : -19.77738 -6.88022 5.39481 velocity [A/ps] : -0.02851 -0.08408 0.03590 ang. mom. [amu A/ps] : -85025.92092 57277.91164 157535.95735 kin. ener. [Kcal/mol] : 3.19808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77738 -6.88022 5.39481 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13369.249 E(kin)=6950.273 temperature=399.536 | | Etotal =-20319.521 grad(E)=24.896 E(BOND)=1927.553 E(ANGL)=1306.910 | | E(DIHE)=625.791 E(IMPR)=95.861 E(VDW )=1871.115 E(ELEC)=-26229.331 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=75.332 | | 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 817697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9619.537 E(kin)=6707.654 temperature=385.589 | | Etotal =-16327.190 grad(E)=31.998 E(BOND)=2872.914 E(ANGL)=1875.981 | | E(DIHE)=638.522 E(IMPR)=115.172 E(VDW )=1720.214 E(ELEC)=-25297.647 | | E(HARM)=1651.380 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=87.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11206.077 E(kin)=6339.654 temperature=364.434 | | Etotal =-17545.732 grad(E)=29.818 E(BOND)=2497.263 E(ANGL)=1687.364 | | E(DIHE)=634.041 E(IMPR)=102.390 E(VDW )=1838.606 E(ELEC)=-25746.412 | | E(HARM)=1352.040 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=78.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1258.735 E(kin)=306.374 temperature=17.612 | | Etotal =1111.250 grad(E)=1.676 E(BOND)=185.347 E(ANGL)=167.080 | | E(DIHE)=4.577 E(IMPR)=9.694 E(VDW )=124.584 E(ELEC)=382.151 | | E(HARM)=561.003 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=5.261 | | 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 817049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9931.753 E(kin)=6991.661 temperature=401.915 | | Etotal =-16923.415 grad(E)=31.701 E(BOND)=2669.275 E(ANGL)=1923.579 | | E(DIHE)=647.963 E(IMPR)=105.951 E(VDW )=1974.571 E(ELEC)=-25804.030 | | E(HARM)=1469.795 E(CDIH)=11.758 E(NCS )=0.000 E(NOE )=77.723 | | 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)=-9693.969 E(kin)=7018.325 temperature=403.448 | | Etotal =-16712.294 grad(E)=31.596 E(BOND)=2716.806 E(ANGL)=1840.784 | | E(DIHE)=646.663 E(IMPR)=113.498 E(VDW )=1851.129 E(ELEC)=-25452.035 | | E(HARM)=1478.316 E(CDIH)=12.288 E(NCS )=0.000 E(NOE )=80.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.996 E(kin)=115.984 temperature=6.667 | | Etotal =188.526 grad(E)=0.755 E(BOND)=141.025 E(ANGL)=79.215 | | E(DIHE)=3.857 E(IMPR)=4.693 E(VDW )=64.360 E(ELEC)=180.361 | | E(HARM)=56.640 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=3.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10450.023 E(kin)=6678.990 temperature=383.941 | | Etotal =-17129.013 grad(E)=30.707 E(BOND)=2607.035 E(ANGL)=1764.074 | | E(DIHE)=640.352 E(IMPR)=107.944 E(VDW )=1844.868 E(ELEC)=-25599.224 | | E(HARM)=1415.178 E(CDIH)=11.355 E(NCS )=0.000 E(NOE )=79.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1171.223 E(kin)=410.861 temperature=23.618 | | Etotal =899.369 grad(E)=1.575 E(BOND)=197.916 E(ANGL)=151.591 | | E(DIHE)=7.599 E(IMPR)=9.426 E(VDW )=99.352 E(ELEC)=333.090 | | E(HARM)=403.674 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=4.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9820.534 E(kin)=6850.835 temperature=393.820 | | Etotal =-16671.370 grad(E)=31.677 E(BOND)=2646.363 E(ANGL)=1852.975 | | E(DIHE)=641.151 E(IMPR)=111.010 E(VDW )=1941.740 E(ELEC)=-25483.713 | | E(HARM)=1525.538 E(CDIH)=16.895 E(NCS )=0.000 E(NOE )=76.671 | | 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)=-9923.066 E(kin)=6935.378 temperature=398.680 | | Etotal =-16858.444 grad(E)=31.268 E(BOND)=2679.242 E(ANGL)=1808.274 | | E(DIHE)=643.427 E(IMPR)=104.797 E(VDW )=1949.293 E(ELEC)=-25629.509 | | E(HARM)=1500.255 E(CDIH)=9.835 E(NCS )=0.000 E(NOE )=75.941 | | 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)=47.590 E(kin)=103.617 temperature=5.956 | | Etotal =121.110 grad(E)=0.740 E(BOND)=118.877 E(ANGL)=66.164 | | E(DIHE)=4.258 E(IMPR)=4.061 E(VDW )=53.766 E(ELEC)=103.249 | | E(HARM)=28.166 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=3.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10274.371 E(kin)=6764.452 temperature=388.854 | | Etotal =-17038.823 grad(E)=30.894 E(BOND)=2631.104 E(ANGL)=1778.808 | | E(DIHE)=641.377 E(IMPR)=106.895 E(VDW )=1879.676 E(ELEC)=-25609.319 | | E(HARM)=1443.537 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=78.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=988.418 E(kin)=361.559 temperature=20.784 | | Etotal =748.599 grad(E)=1.380 E(BOND)=178.838 E(ANGL)=131.199 | | E(DIHE)=6.829 E(IMPR)=8.181 E(VDW )=99.837 E(ELEC)=278.789 | | E(HARM)=332.428 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=4.767 | | 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 817832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9985.258 E(kin)=7286.808 temperature=418.881 | | Etotal =-17272.066 grad(E)=29.616 E(BOND)=2480.395 E(ANGL)=1682.394 | | E(DIHE)=637.790 E(IMPR)=113.335 E(VDW )=1894.235 E(ELEC)=-25625.012 | | E(HARM)=1440.364 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=91.743 | | 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)=-9848.933 E(kin)=6995.519 temperature=402.137 | | Etotal =-16844.452 grad(E)=31.270 E(BOND)=2665.593 E(ANGL)=1847.627 | | E(DIHE)=640.976 E(IMPR)=113.208 E(VDW )=1908.051 E(ELEC)=-25574.104 | | E(HARM)=1458.447 E(CDIH)=12.387 E(NCS )=0.000 E(NOE )=83.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.493 E(kin)=102.354 temperature=5.884 | | Etotal =136.574 grad(E)=0.757 E(BOND)=121.632 E(ANGL)=71.965 | | E(DIHE)=2.533 E(IMPR)=4.039 E(VDW )=30.548 E(ELEC)=103.428 | | E(HARM)=22.594 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=4.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10168.011 E(kin)=6822.219 temperature=392.175 | | Etotal =-16990.231 grad(E)=30.988 E(BOND)=2639.726 E(ANGL)=1796.012 | | E(DIHE)=641.277 E(IMPR)=108.473 E(VDW )=1886.770 E(ELEC)=-25600.515 | | E(HARM)=1447.265 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=79.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=876.225 E(kin)=332.676 temperature=19.124 | | Etotal =657.303 grad(E)=1.264 E(BOND)=167.059 E(ANGL)=122.852 | | E(DIHE)=6.051 E(IMPR)=7.858 E(VDW )=88.656 E(ELEC)=247.385 | | E(HARM)=288.185 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=5.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77634 -6.87824 5.39378 velocity [A/ps] : 0.02239 -0.01590 -0.02738 ang. mom. [amu A/ps] :-123119.53472 253499.65518 135233.95857 kin. ener. [Kcal/mol] : 0.52429 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] : -19.77634 -6.87824 5.39378 velocity [A/ps] : 0.03772 0.02021 -0.04152 ang. mom. [amu A/ps] : 32393.28557 171812.43027 156545.93098 kin. ener. [Kcal/mol] : 1.23952 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77634 -6.87824 5.39378 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9970.218 E(kin)=8742.212 temperature=502.545 | | Etotal =-18712.430 grad(E)=29.088 E(BOND)=2480.395 E(ANGL)=1682.394 | | E(DIHE)=637.790 E(IMPR)=113.335 E(VDW )=1894.235 E(ELEC)=-25625.012 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=91.743 | | 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 817457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5803.408 E(kin)=8380.521 temperature=481.754 | | Etotal =-14183.929 grad(E)=35.916 E(BOND)=3425.310 E(ANGL)=2244.330 | | E(DIHE)=644.736 E(IMPR)=129.858 E(VDW )=1688.641 E(ELEC)=-24425.209 | | E(HARM)=2011.422 E(CDIH)=18.578 E(NCS )=0.000 E(NOE )=78.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7648.989 E(kin)=8007.466 temperature=460.308 | | Etotal =-15656.455 grad(E)=33.575 E(BOND)=3011.235 E(ANGL)=2088.947 | | E(DIHE)=645.714 E(IMPR)=123.450 E(VDW )=1890.236 E(ELEC)=-25111.479 | | E(HARM)=1599.740 E(CDIH)=11.600 E(NCS )=0.000 E(NOE )=84.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1401.328 E(kin)=306.214 temperature=17.603 | | Etotal =1275.811 grad(E)=1.575 E(BOND)=203.420 E(ANGL)=153.907 | | E(DIHE)=4.427 E(IMPR)=6.040 E(VDW )=154.334 E(ELEC)=463.975 | | E(HARM)=687.145 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=11.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6074.937 E(kin)=8776.216 temperature=504.500 | | Etotal =-14851.153 grad(E)=35.420 E(BOND)=3285.402 E(ANGL)=2307.335 | | E(DIHE)=653.497 E(IMPR)=140.543 E(VDW )=1895.357 E(ELEC)=-25046.111 | | E(HARM)=1814.769 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=86.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5791.541 E(kin)=8753.675 temperature=503.204 | | Etotal =-14545.216 grad(E)=35.432 E(BOND)=3253.968 E(ANGL)=2275.922 | | E(DIHE)=652.559 E(IMPR)=130.508 E(VDW )=1787.184 E(ELEC)=-24560.966 | | E(HARM)=1825.788 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=77.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.828 E(kin)=137.344 temperature=7.895 | | Etotal =231.900 grad(E)=0.557 E(BOND)=114.970 E(ANGL)=62.512 | | E(DIHE)=6.812 E(IMPR)=3.953 E(VDW )=66.738 E(ELEC)=217.163 | | E(HARM)=54.865 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=6.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6720.265 E(kin)=8380.570 temperature=481.756 | | Etotal =-15100.835 grad(E)=34.504 E(BOND)=3132.601 E(ANGL)=2182.435 | | E(DIHE)=649.137 E(IMPR)=126.979 E(VDW )=1838.710 E(ELEC)=-24836.222 | | E(HARM)=1712.764 E(CDIH)=12.093 E(NCS )=0.000 E(NOE )=80.668 | | 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 100 steps ----------------------- | E(kin)+E(total)=1362.489 E(kin)=442.179 temperature=25.419 | | Etotal =1072.124 grad(E)=1.503 E(BOND)=205.009 E(ANGL)=150.125 | | E(DIHE)=6.686 E(IMPR)=6.205 E(VDW )=129.582 E(ELEC)=454.953 | | E(HARM)=500.364 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=9.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6087.150 E(kin)=8599.205 temperature=494.325 | | Etotal =-14686.355 grad(E)=35.142 E(BOND)=3214.169 E(ANGL)=2260.822 | | E(DIHE)=669.215 E(IMPR)=127.775 E(VDW )=1906.334 E(ELEC)=-24828.242 | | E(HARM)=1856.361 E(CDIH)=14.775 E(NCS )=0.000 E(NOE )=92.437 | | 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)=-6106.017 E(kin)=8694.308 temperature=499.792 | | Etotal =-14800.325 grad(E)=35.060 E(BOND)=3210.535 E(ANGL)=2236.752 | | E(DIHE)=654.940 E(IMPR)=133.634 E(VDW )=1882.063 E(ELEC)=-24859.976 | | E(HARM)=1841.920 E(CDIH)=14.304 E(NCS )=0.000 E(NOE )=85.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.830 E(kin)=80.189 temperature=4.610 | | Etotal =84.297 grad(E)=0.412 E(BOND)=99.056 E(ANGL)=54.094 | | E(DIHE)=6.382 E(IMPR)=7.080 E(VDW )=18.714 E(ELEC)=59.276 | | E(HARM)=32.147 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=6.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6515.516 E(kin)=8485.150 temperature=487.768 | | Etotal =-15000.665 grad(E)=34.689 E(BOND)=3158.579 E(ANGL)=2200.540 | | E(DIHE)=651.071 E(IMPR)=129.197 E(VDW )=1853.161 E(ELEC)=-24844.140 | | E(HARM)=1755.816 E(CDIH)=12.830 E(NCS )=0.000 E(NOE )=82.280 | | 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 150 steps ----------------------- | E(kin)+E(total)=1149.700 E(kin)=392.893 temperature=22.585 | | Etotal =888.108 grad(E)=1.277 E(BOND)=180.664 E(ANGL)=129.058 | | E(DIHE)=7.132 E(IMPR)=7.226 E(VDW )=108.299 E(ELEC)=373.209 | | E(HARM)=413.474 E(CDIH)=4.143 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 | ------------------------------------------------------------------------------- NBONDS: found 817434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6165.584 E(kin)=8861.605 temperature=509.409 | | Etotal =-15027.189 grad(E)=34.344 E(BOND)=3048.738 E(ANGL)=2267.022 | | E(DIHE)=660.226 E(IMPR)=132.958 E(VDW )=1924.561 E(ELEC)=-24860.895 | | E(HARM)=1703.722 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=83.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6070.906 E(kin)=8716.950 temperature=501.093 | | Etotal =-14787.856 grad(E)=35.031 E(BOND)=3207.173 E(ANGL)=2246.267 | | E(DIHE)=665.868 E(IMPR)=134.157 E(VDW )=1878.781 E(ELEC)=-24862.137 | | E(HARM)=1845.722 E(CDIH)=14.470 E(NCS )=0.000 E(NOE )=81.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.577 E(kin)=82.567 temperature=4.746 | | Etotal =100.296 grad(E)=0.429 E(BOND)=93.770 E(ANGL)=49.583 | | E(DIHE)=2.979 E(IMPR)=3.485 E(VDW )=43.478 E(ELEC)=70.448 | | E(HARM)=58.701 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=2.716 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6404.363 E(kin)=8543.100 temperature=491.099 | | Etotal =-14947.463 grad(E)=34.775 E(BOND)=3170.728 E(ANGL)=2211.972 | | E(DIHE)=654.770 E(IMPR)=130.437 E(VDW )=1859.566 E(ELEC)=-24848.639 | | E(HARM)=1778.292 E(CDIH)=13.240 E(NCS )=0.000 E(NOE )=82.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1014.356 E(kin)=357.145 temperature=20.530 | | Etotal =776.247 grad(E)=1.136 E(BOND)=164.684 E(ANGL)=116.184 | | E(DIHE)=9.023 E(IMPR)=6.842 E(VDW )=96.913 E(ELEC)=325.216 | | E(HARM)=361.383 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=8.066 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.04761 -0.08240 -0.00203 ang. mom. [amu A/ps] : 112292.11693 -20321.04978-150346.24092 kin. ener. [Kcal/mol] : 3.15992 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00580 -0.00137 0.02309 ang. mom. [amu A/ps] : 51322.27106 88969.83338 129436.94522 kin. ener. [Kcal/mol] : 0.19832 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/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 14914 exclusions, 5043 interactions(1-4) and 9871 GB exclusions NBONDS: found 816973 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)=-6813.283 E(kin)=8597.176 temperature=494.208 | | Etotal =-15410.459 grad(E)=33.866 E(BOND)=3048.738 E(ANGL)=2267.022 | | E(DIHE)=1980.678 E(IMPR)=132.958 E(VDW )=1924.561 E(ELEC)=-24860.895 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=83.567 | | 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 817404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5468.986 E(kin)=8488.062 temperature=487.935 | | Etotal =-13957.048 grad(E)=35.091 E(BOND)=3150.133 E(ANGL)=2549.812 | | E(DIHE)=1826.804 E(IMPR)=161.902 E(VDW )=1545.274 E(ELEC)=-23304.494 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=98.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6159.703 E(kin)=8528.493 temperature=490.260 | | Etotal =-14688.196 grad(E)=34.284 E(BOND)=3131.535 E(ANGL)=2345.965 | | E(DIHE)=1898.317 E(IMPR)=145.077 E(VDW )=1863.169 E(ELEC)=-24179.164 | | E(HARM)=0.000 E(CDIH)=16.815 E(NCS )=0.000 E(NOE )=90.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=437.213 E(kin)=114.568 temperature=6.586 | | Etotal =457.373 grad(E)=0.490 E(BOND)=104.564 E(ANGL)=82.454 | | E(DIHE)=38.688 E(IMPR)=7.771 E(VDW )=135.136 E(ELEC)=467.038 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=9.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4693.665 E(kin)=8615.789 temperature=495.278 | | Etotal =-13309.454 grad(E)=35.842 E(BOND)=3206.158 E(ANGL)=2501.118 | | E(DIHE)=1865.157 E(IMPR)=165.118 E(VDW )=820.442 E(ELEC)=-21989.916 | | E(HARM)=0.000 E(CDIH)=14.560 E(NCS )=0.000 E(NOE )=107.909 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5059.908 E(kin)=8607.311 temperature=494.790 | | Etotal =-13667.218 grad(E)=35.353 E(BOND)=3232.995 E(ANGL)=2485.318 | | E(DIHE)=1836.978 E(IMPR)=166.306 E(VDW )=1160.895 E(ELEC)=-22666.695 | | E(HARM)=0.000 E(CDIH)=16.826 E(NCS )=0.000 E(NOE )=100.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.139 E(kin)=85.626 temperature=4.922 | | Etotal =238.425 grad(E)=0.318 E(BOND)=89.945 E(ANGL)=43.286 | | E(DIHE)=14.585 E(IMPR)=9.927 E(VDW )=212.309 E(ELEC)=382.062 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=6.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5609.806 E(kin)=8567.902 temperature=492.525 | | Etotal =-14177.707 grad(E)=34.819 E(BOND)=3182.265 E(ANGL)=2415.641 | | E(DIHE)=1867.647 E(IMPR)=155.691 E(VDW )=1512.032 E(ELEC)=-23422.930 | | E(HARM)=0.000 E(CDIH)=16.820 E(NCS )=0.000 E(NOE )=95.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=650.622 E(kin)=108.545 temperature=6.240 | | Etotal =627.389 grad(E)=0.675 E(BOND)=109.933 E(ANGL)=95.870 | | E(DIHE)=42.372 E(IMPR)=13.861 E(VDW )=393.657 E(ELEC)=868.296 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=9.871 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 804746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4380.458 E(kin)=8728.501 temperature=501.757 | | Etotal =-13108.959 grad(E)=36.184 E(BOND)=3199.433 E(ANGL)=2634.822 | | E(DIHE)=1891.507 E(IMPR)=184.707 E(VDW )=699.746 E(ELEC)=-21828.556 | | E(HARM)=0.000 E(CDIH)=19.278 E(NCS )=0.000 E(NOE )=90.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4546.562 E(kin)=8663.960 temperature=498.047 | | Etotal =-13210.522 grad(E)=35.828 E(BOND)=3273.351 E(ANGL)=2587.010 | | E(DIHE)=1878.181 E(IMPR)=175.191 E(VDW )=713.389 E(ELEC)=-21944.227 | | E(HARM)=0.000 E(CDIH)=18.323 E(NCS )=0.000 E(NOE )=88.259 | | 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)=78.173 E(kin)=70.556 temperature=4.056 | | Etotal =103.825 grad(E)=0.226 E(BOND)=80.745 E(ANGL)=55.862 | | E(DIHE)=9.260 E(IMPR)=8.702 E(VDW )=68.367 E(ELEC)=84.349 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=9.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5255.391 E(kin)=8599.921 temperature=494.366 | | Etotal =-13855.312 grad(E)=35.155 E(BOND)=3212.627 E(ANGL)=2472.764 | | E(DIHE)=1871.159 E(IMPR)=162.191 E(VDW )=1245.818 E(ELEC)=-22930.029 | | E(HARM)=0.000 E(CDIH)=17.321 E(NCS )=0.000 E(NOE )=92.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=731.753 E(kin)=107.538 temperature=6.182 | | Etotal =688.391 grad(E)=0.740 E(BOND)=109.881 E(ANGL)=117.020 | | E(DIHE)=35.357 E(IMPR)=15.421 E(VDW )=496.597 E(ELEC)=995.440 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=10.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4295.969 E(kin)=8631.193 temperature=496.163 | | Etotal =-12927.162 grad(E)=36.135 E(BOND)=3254.396 E(ANGL)=2618.819 | | E(DIHE)=1869.994 E(IMPR)=169.100 E(VDW )=614.392 E(ELEC)=-21571.059 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=104.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4312.865 E(kin)=8686.431 temperature=499.339 | | Etotal =-12999.296 grad(E)=35.964 E(BOND)=3300.338 E(ANGL)=2637.369 | | E(DIHE)=1874.583 E(IMPR)=180.748 E(VDW )=623.214 E(ELEC)=-21728.731 | | E(HARM)=0.000 E(CDIH)=20.566 E(NCS )=0.000 E(NOE )=92.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.985 E(kin)=77.044 temperature=4.429 | | Etotal =77.846 grad(E)=0.416 E(BOND)=85.261 E(ANGL)=56.017 | | E(DIHE)=12.695 E(IMPR)=6.073 E(VDW )=48.420 E(ELEC)=90.100 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=7.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5019.760 E(kin)=8621.549 temperature=495.609 | | Etotal =-13641.308 grad(E)=35.357 E(BOND)=3234.555 E(ANGL)=2513.916 | | E(DIHE)=1872.015 E(IMPR)=166.830 E(VDW )=1090.167 E(ELEC)=-22629.704 | | E(HARM)=0.000 E(CDIH)=18.132 E(NCS )=0.000 E(NOE )=92.781 | | 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 200 steps ----------------------- | E(kin)+E(total)=753.969 E(kin)=107.520 temperature=6.181 | | Etotal =703.079 grad(E)=0.760 E(BOND)=110.974 E(ANGL)=127.024 | | E(DIHE)=31.307 E(IMPR)=15.879 E(VDW )=508.158 E(ELEC)=1007.864 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=9.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4250.737 E(kin)=8739.689 temperature=502.400 | | Etotal =-12990.426 grad(E)=35.661 E(BOND)=3203.315 E(ANGL)=2576.763 | | E(DIHE)=1862.824 E(IMPR)=170.623 E(VDW )=639.817 E(ELEC)=-21555.106 | | E(HARM)=0.000 E(CDIH)=22.497 E(NCS )=0.000 E(NOE )=88.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4244.692 E(kin)=8694.293 temperature=499.791 | | Etotal =-12938.985 grad(E)=35.949 E(BOND)=3300.901 E(ANGL)=2586.511 | | E(DIHE)=1861.007 E(IMPR)=172.085 E(VDW )=663.210 E(ELEC)=-21632.420 | | E(HARM)=0.000 E(CDIH)=20.251 E(NCS )=0.000 E(NOE )=89.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.051 E(kin)=83.643 temperature=4.808 | | Etotal =84.770 grad(E)=0.450 E(BOND)=73.438 E(ANGL)=58.641 | | E(DIHE)=9.233 E(IMPR)=4.596 E(VDW )=16.806 E(ELEC)=55.661 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=4.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4864.746 E(kin)=8636.097 temperature=496.445 | | Etotal =-13500.844 grad(E)=35.476 E(BOND)=3247.824 E(ANGL)=2528.435 | | E(DIHE)=1869.813 E(IMPR)=167.881 E(VDW )=1004.775 E(ELEC)=-22430.247 | | E(HARM)=0.000 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=92.119 | | 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 250 steps ----------------------- | E(kin)+E(total)=742.368 E(kin)=107.212 temperature=6.163 | | Etotal =689.793 grad(E)=0.747 E(BOND)=107.866 E(ANGL)=120.162 | | E(DIHE)=28.645 E(IMPR)=14.504 E(VDW )=485.595 E(ELEC)=986.095 | | E(HARM)=0.000 E(CDIH)=5.681 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 | ------------------------------------------------------------------------------- NBONDS: found 775880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4110.589 E(kin)=8715.954 temperature=501.036 | | Etotal =-12826.543 grad(E)=35.768 E(BOND)=3375.029 E(ANGL)=2558.261 | | E(DIHE)=1887.389 E(IMPR)=182.367 E(VDW )=552.514 E(ELEC)=-21494.411 | | E(HARM)=0.000 E(CDIH)=15.004 E(NCS )=0.000 E(NOE )=97.303 | | 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)=-4163.836 E(kin)=8679.875 temperature=498.962 | | Etotal =-12843.710 grad(E)=35.941 E(BOND)=3289.259 E(ANGL)=2637.455 | | E(DIHE)=1873.215 E(IMPR)=185.531 E(VDW )=587.347 E(ELEC)=-21521.570 | | E(HARM)=0.000 E(CDIH)=16.274 E(NCS )=0.000 E(NOE )=88.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.506 E(kin)=72.513 temperature=4.168 | | Etotal =84.699 grad(E)=0.455 E(BOND)=75.669 E(ANGL)=50.487 | | E(DIHE)=7.086 E(IMPR)=6.171 E(VDW )=23.751 E(ELEC)=67.651 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=8.234 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4747.928 E(kin)=8643.394 temperature=496.865 | | Etotal =-13391.321 grad(E)=35.553 E(BOND)=3254.730 E(ANGL)=2546.605 | | E(DIHE)=1870.380 E(IMPR)=170.823 E(VDW )=935.204 E(ELEC)=-22278.801 | | E(HARM)=0.000 E(CDIH)=18.176 E(NCS )=0.000 E(NOE )=91.563 | | 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 300 steps ----------------------- | E(kin)+E(total)=726.603 E(kin)=103.543 temperature=5.952 | | Etotal =676.523 grad(E)=0.728 E(BOND)=104.349 E(ANGL)=118.777 | | E(DIHE)=26.339 E(IMPR)=14.997 E(VDW )=469.891 E(ELEC)=962.165 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=8.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-4080.595 E(kin)=8730.983 temperature=501.900 | | Etotal =-12811.578 grad(E)=35.690 E(BOND)=3254.645 E(ANGL)=2619.750 | | E(DIHE)=1854.644 E(IMPR)=179.844 E(VDW )=465.933 E(ELEC)=-21296.216 | | E(HARM)=0.000 E(CDIH)=21.480 E(NCS )=0.000 E(NOE )=88.341 | | 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)=-4117.935 E(kin)=8693.606 temperature=499.751 | | Etotal =-12811.540 grad(E)=36.013 E(BOND)=3296.298 E(ANGL)=2624.563 | | E(DIHE)=1883.863 E(IMPR)=185.053 E(VDW )=566.609 E(ELEC)=-21480.730 | | E(HARM)=0.000 E(CDIH)=21.112 E(NCS )=0.000 E(NOE )=91.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.856 E(kin)=74.547 temperature=4.285 | | Etotal =85.413 grad(E)=0.258 E(BOND)=69.532 E(ANGL)=44.862 | | E(DIHE)=12.167 E(IMPR)=4.898 E(VDW )=54.951 E(ELEC)=100.916 | | E(HARM)=0.000 E(CDIH)=5.150 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 350 steps ----------------------------- | E(kin)+E(total)=-4657.929 E(kin)=8650.567 temperature=497.277 | | Etotal =-13308.496 grad(E)=35.619 E(BOND)=3260.668 E(ANGL)=2557.742 | | E(DIHE)=1872.306 E(IMPR)=172.856 E(VDW )=882.547 E(ELEC)=-22164.791 | | E(HARM)=0.000 E(CDIH)=18.595 E(NCS )=0.000 E(NOE )=91.581 | | 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 350 steps ----------------------- | E(kin)+E(total)=708.145 E(kin)=101.450 temperature=5.832 | | Etotal =659.168 grad(E)=0.700 E(BOND)=101.170 E(ANGL)=114.561 | | E(DIHE)=25.260 E(IMPR)=14.866 E(VDW )=454.227 E(ELEC)=934.320 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=8.630 | | 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 764324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3982.603 E(kin)=8752.676 temperature=503.147 | | Etotal =-12735.279 grad(E)=35.841 E(BOND)=3338.553 E(ANGL)=2575.757 | | E(DIHE)=1845.122 E(IMPR)=183.864 E(VDW )=544.625 E(ELEC)=-21335.382 | | E(HARM)=0.000 E(CDIH)=13.899 E(NCS )=0.000 E(NOE )=98.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3993.982 E(kin)=8688.043 temperature=499.431 | | Etotal =-12682.024 grad(E)=36.119 E(BOND)=3303.526 E(ANGL)=2625.150 | | E(DIHE)=1848.236 E(IMPR)=182.811 E(VDW )=519.039 E(ELEC)=-21277.352 | | E(HARM)=0.000 E(CDIH)=16.142 E(NCS )=0.000 E(NOE )=100.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.600 E(kin)=46.920 temperature=2.697 | | Etotal =44.771 grad(E)=0.181 E(BOND)=58.953 E(ANGL)=45.863 | | E(DIHE)=6.741 E(IMPR)=4.740 E(VDW )=36.775 E(ELEC)=54.012 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=4.879 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4574.935 E(kin)=8655.251 temperature=497.546 | | Etotal =-13230.187 grad(E)=35.681 E(BOND)=3266.025 E(ANGL)=2566.168 | | E(DIHE)=1869.298 E(IMPR)=174.100 E(VDW )=837.109 E(ELEC)=-22053.861 | | E(HARM)=0.000 E(CDIH)=18.288 E(NCS )=0.000 E(NOE )=92.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=697.939 E(kin)=97.131 temperature=5.584 | | Etotal =650.666 grad(E)=0.678 E(BOND)=97.935 E(ANGL)=110.651 | | E(DIHE)=25.047 E(IMPR)=14.388 E(VDW )=441.762 E(ELEC)=922.138 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=8.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3996.043 E(kin)=8674.724 temperature=498.666 | | Etotal =-12670.767 grad(E)=36.092 E(BOND)=3369.700 E(ANGL)=2576.857 | | E(DIHE)=1868.789 E(IMPR)=175.907 E(VDW )=661.032 E(ELEC)=-21437.233 | | E(HARM)=0.000 E(CDIH)=21.201 E(NCS )=0.000 E(NOE )=92.980 | | 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)=-3998.129 E(kin)=8697.942 temperature=500.000 | | Etotal =-12696.071 grad(E)=36.095 E(BOND)=3298.893 E(ANGL)=2621.172 | | E(DIHE)=1860.672 E(IMPR)=179.942 E(VDW )=624.456 E(ELEC)=-21395.447 | | E(HARM)=0.000 E(CDIH)=17.378 E(NCS )=0.000 E(NOE )=96.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.633 E(kin)=34.693 temperature=1.994 | | Etotal =36.489 grad(E)=0.167 E(BOND)=67.675 E(ANGL)=36.953 | | E(DIHE)=12.773 E(IMPR)=9.326 E(VDW )=41.661 E(ELEC)=55.885 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=5.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4510.846 E(kin)=8659.995 temperature=497.819 | | Etotal =-13170.841 grad(E)=35.727 E(BOND)=3269.677 E(ANGL)=2572.279 | | E(DIHE)=1868.339 E(IMPR)=174.749 E(VDW )=813.481 E(ELEC)=-21980.704 | | E(HARM)=0.000 E(CDIH)=18.187 E(NCS )=0.000 E(NOE )=93.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=682.557 E(kin)=93.273 temperature=5.362 | | Etotal =636.120 grad(E)=0.655 E(BOND)=95.609 E(ANGL)=106.460 | | E(DIHE)=24.148 E(IMPR)=14.038 E(VDW )=422.053 E(ELEC)=893.879 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=8.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3914.469 E(kin)=8702.840 temperature=500.282 | | Etotal =-12617.309 grad(E)=35.992 E(BOND)=3321.847 E(ANGL)=2645.384 | | E(DIHE)=1863.398 E(IMPR)=164.103 E(VDW )=600.992 E(ELEC)=-21319.427 | | E(HARM)=0.000 E(CDIH)=15.587 E(NCS )=0.000 E(NOE )=90.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3918.197 E(kin)=8689.069 temperature=499.490 | | Etotal =-12607.266 grad(E)=36.169 E(BOND)=3299.098 E(ANGL)=2644.109 | | E(DIHE)=1848.245 E(IMPR)=175.432 E(VDW )=654.010 E(ELEC)=-21338.995 | | E(HARM)=0.000 E(CDIH)=20.257 E(NCS )=0.000 E(NOE )=90.577 | | 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)=33.590 E(kin)=40.506 temperature=2.328 | | Etotal =42.923 grad(E)=0.142 E(BOND)=50.166 E(ANGL)=26.974 | | E(DIHE)=14.533 E(IMPR)=4.863 E(VDW )=31.738 E(ELEC)=63.796 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=5.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4451.581 E(kin)=8662.902 temperature=497.986 | | Etotal =-13114.483 grad(E)=35.771 E(BOND)=3272.619 E(ANGL)=2579.462 | | E(DIHE)=1866.330 E(IMPR)=174.818 E(VDW )=797.534 E(ELEC)=-21916.533 | | E(HARM)=0.000 E(CDIH)=18.394 E(NCS )=0.000 E(NOE )=92.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=671.580 E(kin)=89.834 temperature=5.164 | | Etotal =626.860 grad(E)=0.637 E(BOND)=92.502 E(ANGL)=103.622 | | E(DIHE)=24.130 E(IMPR)=13.407 E(VDW )=403.368 E(ELEC)=869.819 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=8.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3847.134 E(kin)=8772.394 temperature=504.280 | | Etotal =-12619.528 grad(E)=35.628 E(BOND)=3323.558 E(ANGL)=2602.060 | | E(DIHE)=1881.957 E(IMPR)=186.603 E(VDW )=542.131 E(ELEC)=-21287.328 | | E(HARM)=0.000 E(CDIH)=22.558 E(NCS )=0.000 E(NOE )=108.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3883.177 E(kin)=8690.634 temperature=499.580 | | Etotal =-12573.811 grad(E)=36.183 E(BOND)=3300.575 E(ANGL)=2644.057 | | E(DIHE)=1855.298 E(IMPR)=173.963 E(VDW )=576.299 E(ELEC)=-21244.930 | | E(HARM)=0.000 E(CDIH)=21.388 E(NCS )=0.000 E(NOE )=99.539 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.152 E(kin)=44.497 temperature=2.558 | | Etotal =52.168 grad(E)=0.170 E(BOND)=57.648 E(ANGL)=33.576 | | E(DIHE)=9.900 E(IMPR)=7.845 E(VDW )=31.639 E(ELEC)=66.558 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=6.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4399.908 E(kin)=8665.423 temperature=498.131 | | Etotal =-13065.331 grad(E)=35.809 E(BOND)=3275.161 E(ANGL)=2585.334 | | E(DIHE)=1865.327 E(IMPR)=174.740 E(VDW )=777.422 E(ELEC)=-21855.478 | | E(HARM)=0.000 E(CDIH)=18.667 E(NCS )=0.000 E(NOE )=93.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=660.923 E(kin)=87.063 temperature=5.005 | | Etotal =617.768 grad(E)=0.620 E(BOND)=90.252 E(ANGL)=101.038 | | E(DIHE)=23.416 E(IMPR)=13.003 E(VDW )=389.936 E(ELEC)=851.754 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=8.418 | | 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 759339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3997.399 E(kin)=8711.360 temperature=500.772 | | Etotal =-12708.759 grad(E)=36.092 E(BOND)=3350.772 E(ANGL)=2600.954 | | E(DIHE)=1843.571 E(IMPR)=181.030 E(VDW )=629.232 E(ELEC)=-21427.959 | | E(HARM)=0.000 E(CDIH)=22.266 E(NCS )=0.000 E(NOE )=91.376 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3915.498 E(kin)=8716.789 temperature=501.084 | | Etotal =-12632.287 grad(E)=36.093 E(BOND)=3291.575 E(ANGL)=2616.851 | | E(DIHE)=1861.336 E(IMPR)=178.267 E(VDW )=647.482 E(ELEC)=-21336.250 | | E(HARM)=0.000 E(CDIH)=19.594 E(NCS )=0.000 E(NOE )=88.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.902 E(kin)=59.017 temperature=3.393 | | Etotal =84.326 grad(E)=0.275 E(BOND)=54.536 E(ANGL)=40.832 | | E(DIHE)=8.610 E(IMPR)=4.007 E(VDW )=42.603 E(ELEC)=85.946 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=8.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4359.540 E(kin)=8669.704 temperature=498.377 | | Etotal =-13029.244 grad(E)=35.833 E(BOND)=3276.529 E(ANGL)=2587.961 | | E(DIHE)=1864.994 E(IMPR)=175.034 E(VDW )=766.593 E(ELEC)=-21812.209 | | E(HARM)=0.000 E(CDIH)=18.744 E(NCS )=0.000 E(NOE )=93.111 | | 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 600 steps ----------------------- | E(kin)+E(total)=647.033 E(kin)=86.256 temperature=4.958 | | Etotal =603.947 grad(E)=0.604 E(BOND)=87.949 E(ANGL)=97.841 | | E(DIHE)=22.583 E(IMPR)=12.541 E(VDW )=375.260 E(ELEC)=828.394 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=8.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3960.372 E(kin)=8635.607 temperature=496.417 | | Etotal =-12595.979 grad(E)=36.459 E(BOND)=3252.463 E(ANGL)=2638.482 | | E(DIHE)=1839.543 E(IMPR)=194.749 E(VDW )=664.504 E(ELEC)=-21292.946 | | E(HARM)=0.000 E(CDIH)=23.157 E(NCS )=0.000 E(NOE )=84.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3978.031 E(kin)=8692.749 temperature=499.702 | | Etotal =-12670.780 grad(E)=35.975 E(BOND)=3278.988 E(ANGL)=2595.360 | | E(DIHE)=1835.861 E(IMPR)=190.654 E(VDW )=697.793 E(ELEC)=-21381.050 | | E(HARM)=0.000 E(CDIH)=18.607 E(NCS )=0.000 E(NOE )=93.008 | | 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)=33.806 E(kin)=57.301 temperature=3.294 | | Etotal =64.581 grad(E)=0.320 E(BOND)=44.158 E(ANGL)=48.872 | | E(DIHE)=5.959 E(IMPR)=3.650 E(VDW )=37.849 E(ELEC)=66.593 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=8.099 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4330.193 E(kin)=8671.476 temperature=498.479 | | Etotal =-13001.670 grad(E)=35.843 E(BOND)=3276.718 E(ANGL)=2588.530 | | E(DIHE)=1862.753 E(IMPR)=176.235 E(VDW )=761.301 E(ELEC)=-21779.043 | | E(HARM)=0.000 E(CDIH)=18.733 E(NCS )=0.000 E(NOE )=93.103 | | 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 650 steps ----------------------- | E(kin)+E(total)=629.976 E(kin)=84.605 temperature=4.864 | | Etotal =588.336 grad(E)=0.589 E(BOND)=85.385 E(ANGL)=94.995 | | E(DIHE)=23.103 E(IMPR)=12.788 E(VDW )=361.157 E(ELEC)=804.357 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=8.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3902.672 E(kin)=8714.951 temperature=500.978 | | Etotal =-12617.623 grad(E)=36.045 E(BOND)=3257.753 E(ANGL)=2620.833 | | E(DIHE)=1856.218 E(IMPR)=190.387 E(VDW )=733.009 E(ELEC)=-21394.348 | | E(HARM)=0.000 E(CDIH)=16.274 E(NCS )=0.000 E(NOE )=102.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3866.302 E(kin)=8690.993 temperature=499.601 | | Etotal =-12557.296 grad(E)=36.096 E(BOND)=3271.180 E(ANGL)=2609.240 | | E(DIHE)=1850.269 E(IMPR)=192.731 E(VDW )=669.036 E(ELEC)=-21259.053 | | E(HARM)=0.000 E(CDIH)=17.409 E(NCS )=0.000 E(NOE )=91.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.624 E(kin)=49.520 temperature=2.847 | | Etotal =57.821 grad(E)=0.206 E(BOND)=38.498 E(ANGL)=30.044 | | E(DIHE)=9.107 E(IMPR)=2.247 E(VDW )=22.072 E(ELEC)=56.415 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=4.747 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4297.058 E(kin)=8672.871 temperature=498.559 | | Etotal =-12969.929 grad(E)=35.862 E(BOND)=3276.322 E(ANGL)=2590.009 | | E(DIHE)=1861.862 E(IMPR)=177.414 E(VDW )=754.711 E(ELEC)=-21741.901 | | E(HARM)=0.000 E(CDIH)=18.639 E(NCS )=0.000 E(NOE )=93.016 | | 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 700 steps ----------------------- | E(kin)+E(total)=618.836 E(kin)=82.748 temperature=4.757 | | Etotal =578.577 grad(E)=0.574 E(BOND)=82.932 E(ANGL)=92.046 | | E(DIHE)=22.625 E(IMPR)=13.048 E(VDW )=348.880 E(ELEC)=786.726 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=8.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3864.163 E(kin)=8705.341 temperature=500.426 | | Etotal =-12569.504 grad(E)=36.019 E(BOND)=3314.487 E(ANGL)=2602.441 | | E(DIHE)=1822.821 E(IMPR)=194.028 E(VDW )=641.433 E(ELEC)=-21277.514 | | E(HARM)=0.000 E(CDIH)=32.011 E(NCS )=0.000 E(NOE )=100.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3871.819 E(kin)=8692.998 temperature=499.716 | | Etotal =-12564.817 grad(E)=36.079 E(BOND)=3279.974 E(ANGL)=2635.588 | | E(DIHE)=1834.277 E(IMPR)=188.071 E(VDW )=741.461 E(ELEC)=-21354.364 | | E(HARM)=0.000 E(CDIH)=16.665 E(NCS )=0.000 E(NOE )=93.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.859 E(kin)=47.480 temperature=2.729 | | Etotal =47.277 grad(E)=0.129 E(BOND)=45.520 E(ANGL)=34.874 | | E(DIHE)=12.235 E(IMPR)=4.675 E(VDW )=41.213 E(ELEC)=57.118 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=8.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4268.709 E(kin)=8674.212 temperature=498.636 | | Etotal =-12942.921 grad(E)=35.876 E(BOND)=3276.566 E(ANGL)=2593.048 | | E(DIHE)=1860.023 E(IMPR)=178.124 E(VDW )=753.827 E(ELEC)=-21716.065 | | E(HARM)=0.000 E(CDIH)=18.507 E(NCS )=0.000 E(NOE )=93.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=607.223 E(kin)=81.032 temperature=4.658 | | Etotal =568.150 grad(E)=0.558 E(BOND)=80.982 E(ANGL)=90.099 | | E(DIHE)=23.132 E(IMPR)=12.939 E(VDW )=337.234 E(ELEC)=766.315 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=8.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3956.736 E(kin)=8699.709 temperature=500.102 | | Etotal =-12656.445 grad(E)=36.177 E(BOND)=3242.777 E(ANGL)=2582.936 | | E(DIHE)=1843.163 E(IMPR)=176.596 E(VDW )=697.266 E(ELEC)=-21308.631 | | E(HARM)=0.000 E(CDIH)=14.817 E(NCS )=0.000 E(NOE )=94.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3939.286 E(kin)=8709.895 temperature=500.688 | | Etotal =-12649.181 grad(E)=36.042 E(BOND)=3259.306 E(ANGL)=2607.872 | | E(DIHE)=1838.608 E(IMPR)=183.121 E(VDW )=669.228 E(ELEC)=-21329.183 | | E(HARM)=0.000 E(CDIH)=22.064 E(NCS )=0.000 E(NOE )=99.802 | | 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)=36.766 E(kin)=60.651 temperature=3.486 | | Etotal =59.901 grad(E)=0.244 E(BOND)=40.397 E(ANGL)=37.458 | | E(DIHE)=12.728 E(IMPR)=4.894 E(VDW )=23.155 E(ELEC)=57.352 | | E(HARM)=0.000 E(CDIH)=7.383 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4248.120 E(kin)=8676.443 temperature=498.765 | | Etotal =-12924.563 grad(E)=35.886 E(BOND)=3275.487 E(ANGL)=2593.974 | | E(DIHE)=1858.684 E(IMPR)=178.436 E(VDW )=748.540 E(ELEC)=-21691.885 | | E(HARM)=0.000 E(CDIH)=18.729 E(NCS )=0.000 E(NOE )=93.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=593.395 E(kin)=80.376 temperature=4.620 | | Etotal =554.888 grad(E)=0.545 E(BOND)=79.169 E(ANGL)=87.813 | | E(DIHE)=23.209 E(IMPR)=12.646 E(VDW )=327.218 E(ELEC)=748.005 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=8.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3804.618 E(kin)=8675.242 temperature=498.696 | | Etotal =-12479.860 grad(E)=36.439 E(BOND)=3229.444 E(ANGL)=2704.408 | | E(DIHE)=1810.974 E(IMPR)=198.009 E(VDW )=628.638 E(ELEC)=-21166.362 | | E(HARM)=0.000 E(CDIH)=22.132 E(NCS )=0.000 E(NOE )=92.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3898.439 E(kin)=8680.210 temperature=498.981 | | Etotal =-12578.649 grad(E)=36.112 E(BOND)=3268.321 E(ANGL)=2629.844 | | E(DIHE)=1817.740 E(IMPR)=191.580 E(VDW )=690.161 E(ELEC)=-21294.992 | | E(HARM)=0.000 E(CDIH)=19.027 E(NCS )=0.000 E(NOE )=99.670 | | 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)=44.338 E(kin)=52.359 temperature=3.010 | | Etotal =72.342 grad(E)=0.341 E(BOND)=45.553 E(ANGL)=46.732 | | E(DIHE)=10.313 E(IMPR)=7.040 E(VDW )=49.122 E(ELEC)=56.332 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=7.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4227.551 E(kin)=8676.664 temperature=498.777 | | Etotal =-12904.215 grad(E)=35.900 E(BOND)=3275.065 E(ANGL)=2596.084 | | E(DIHE)=1856.276 E(IMPR)=179.210 E(VDW )=745.106 E(ELEC)=-21668.538 | | E(HARM)=0.000 E(CDIH)=18.747 E(NCS )=0.000 E(NOE )=93.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=581.627 E(kin)=79.009 temperature=4.542 | | Etotal =544.721 grad(E)=0.538 E(BOND)=77.614 E(ANGL)=86.355 | | E(DIHE)=24.618 E(IMPR)=12.767 E(VDW )=317.969 E(ELEC)=731.783 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=8.599 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3864.628 E(kin)=8677.706 temperature=498.837 | | Etotal =-12542.333 grad(E)=36.584 E(BOND)=3269.969 E(ANGL)=2638.413 | | E(DIHE)=1824.550 E(IMPR)=190.818 E(VDW )=673.887 E(ELEC)=-21269.557 | | E(HARM)=0.000 E(CDIH)=24.945 E(NCS )=0.000 E(NOE )=104.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3811.956 E(kin)=8706.148 temperature=500.472 | | Etotal =-12518.104 grad(E)=36.188 E(BOND)=3271.843 E(ANGL)=2626.616 | | E(DIHE)=1826.067 E(IMPR)=186.031 E(VDW )=657.104 E(ELEC)=-21208.648 | | E(HARM)=0.000 E(CDIH)=20.521 E(NCS )=0.000 E(NOE )=102.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.511 E(kin)=58.145 temperature=3.342 | | Etotal =65.894 grad(E)=0.248 E(BOND)=57.256 E(ANGL)=39.100 | | E(DIHE)=9.047 E(IMPR)=6.994 E(VDW )=31.664 E(ELEC)=48.848 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=7.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-4204.462 E(kin)=8678.302 temperature=498.871 | | Etotal =-12882.764 grad(E)=35.916 E(BOND)=3274.886 E(ANGL)=2597.781 | | E(DIHE)=1854.597 E(IMPR)=179.589 E(VDW )=740.217 E(ELEC)=-21642.989 | | E(HARM)=0.000 E(CDIH)=18.846 E(NCS )=0.000 E(NOE )=94.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=573.249 E(kin)=78.288 temperature=4.500 | | Etotal =536.935 grad(E)=0.530 E(BOND)=76.628 E(ANGL)=84.716 | | E(DIHE)=24.996 E(IMPR)=12.613 E(VDW )=309.757 E(ELEC)=719.017 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=8.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3906.120 E(kin)=8665.635 temperature=498.143 | | Etotal =-12571.755 grad(E)=36.140 E(BOND)=3279.963 E(ANGL)=2628.928 | | E(DIHE)=1807.809 E(IMPR)=195.523 E(VDW )=619.583 E(ELEC)=-21225.952 | | E(HARM)=0.000 E(CDIH)=27.121 E(NCS )=0.000 E(NOE )=95.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3875.405 E(kin)=8701.692 temperature=500.216 | | Etotal =-12577.097 grad(E)=36.148 E(BOND)=3279.233 E(ANGL)=2602.704 | | E(DIHE)=1822.894 E(IMPR)=191.722 E(VDW )=682.063 E(ELEC)=-21276.132 | | E(HARM)=0.000 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=101.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.699 E(kin)=53.683 temperature=3.086 | | Etotal =59.039 grad(E)=0.369 E(BOND)=41.203 E(ANGL)=39.137 | | E(DIHE)=6.861 E(IMPR)=5.482 E(VDW )=39.529 E(ELEC)=48.445 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=7.526 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-4187.143 E(kin)=8679.533 temperature=498.942 | | Etotal =-12866.676 grad(E)=35.928 E(BOND)=3275.115 E(ANGL)=2598.040 | | E(DIHE)=1852.929 E(IMPR)=180.227 E(VDW )=737.156 E(ELEC)=-21623.681 | | E(HARM)=0.000 E(CDIH)=18.840 E(NCS )=0.000 E(NOE )=94.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=562.795 E(kin)=77.365 temperature=4.447 | | Etotal =527.227 grad(E)=0.525 E(BOND)=75.188 E(ANGL)=82.951 | | E(DIHE)=25.387 E(IMPR)=12.635 E(VDW )=301.911 E(ELEC)=704.706 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=8.860 | | 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 766786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3794.617 E(kin)=8660.346 temperature=497.839 | | Etotal =-12454.963 grad(E)=36.445 E(BOND)=3324.726 E(ANGL)=2635.196 | | E(DIHE)=1860.880 E(IMPR)=182.895 E(VDW )=614.105 E(ELEC)=-21185.372 | | E(HARM)=0.000 E(CDIH)=21.087 E(NCS )=0.000 E(NOE )=91.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3802.797 E(kin)=8684.543 temperature=499.230 | | Etotal =-12487.340 grad(E)=36.223 E(BOND)=3267.702 E(ANGL)=2621.795 | | E(DIHE)=1836.337 E(IMPR)=194.896 E(VDW )=655.751 E(ELEC)=-21173.669 | | E(HARM)=0.000 E(CDIH)=19.867 E(NCS )=0.000 E(NOE )=89.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.911 E(kin)=59.032 temperature=3.393 | | Etotal =73.606 grad(E)=0.177 E(BOND)=51.228 E(ANGL)=37.472 | | E(DIHE)=14.533 E(IMPR)=7.924 E(VDW )=40.596 E(ELEC)=55.156 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=4.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-4167.926 E(kin)=8679.784 temperature=498.957 | | Etotal =-12847.710 grad(E)=35.943 E(BOND)=3274.745 E(ANGL)=2599.228 | | E(DIHE)=1852.099 E(IMPR)=180.961 E(VDW )=733.086 E(ELEC)=-21601.180 | | E(HARM)=0.000 E(CDIH)=18.891 E(NCS )=0.000 E(NOE )=94.462 | | 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 1000 steps ----------------------- | E(kin)+E(total)=555.082 E(kin)=76.561 temperature=4.401 | | Etotal =520.745 grad(E)=0.518 E(BOND)=74.191 E(ANGL)=81.448 | | E(DIHE)=25.217 E(IMPR)=12.846 E(VDW )=294.940 E(ELEC)=693.939 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=8.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3756.103 E(kin)=8661.477 temperature=497.904 | | Etotal =-12417.581 grad(E)=36.594 E(BOND)=3266.527 E(ANGL)=2607.246 | | E(DIHE)=1838.503 E(IMPR)=200.547 E(VDW )=655.088 E(ELEC)=-21097.513 | | E(HARM)=0.000 E(CDIH)=16.661 E(NCS )=0.000 E(NOE )=95.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3866.562 E(kin)=8693.829 temperature=499.764 | | Etotal =-12560.390 grad(E)=36.168 E(BOND)=3267.654 E(ANGL)=2585.737 | | E(DIHE)=1833.751 E(IMPR)=179.810 E(VDW )=634.551 E(ELEC)=-21173.467 | | E(HARM)=0.000 E(CDIH)=18.020 E(NCS )=0.000 E(NOE )=93.553 | | 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)=58.736 E(kin)=64.698 temperature=3.719 | | Etotal =86.403 grad(E)=0.229 E(BOND)=43.561 E(ANGL)=39.569 | | E(DIHE)=13.012 E(IMPR)=7.899 E(VDW )=20.010 E(ELEC)=53.622 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=7.134 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-4153.575 E(kin)=8680.453 temperature=498.995 | | Etotal =-12834.028 grad(E)=35.953 E(BOND)=3274.407 E(ANGL)=2598.585 | | E(DIHE)=1851.225 E(IMPR)=180.906 E(VDW )=728.394 E(ELEC)=-21580.813 | | E(HARM)=0.000 E(CDIH)=18.850 E(NCS )=0.000 E(NOE )=94.418 | | 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 1050 steps ----------------------- | E(kin)+E(total)=545.643 E(kin)=76.097 temperature=4.374 | | Etotal =512.213 grad(E)=0.510 E(BOND)=73.040 E(ANGL)=80.005 | | E(DIHE)=25.079 E(IMPR)=12.657 E(VDW )=288.629 E(ELEC)=683.413 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=8.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3728.891 E(kin)=8633.884 temperature=496.318 | | Etotal =-12362.775 grad(E)=36.249 E(BOND)=3143.330 E(ANGL)=2721.545 | | E(DIHE)=1831.437 E(IMPR)=177.481 E(VDW )=553.240 E(ELEC)=-20900.259 | | E(HARM)=0.000 E(CDIH)=17.148 E(NCS )=0.000 E(NOE )=93.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3765.275 E(kin)=8694.049 temperature=499.777 | | Etotal =-12459.324 grad(E)=36.185 E(BOND)=3263.178 E(ANGL)=2623.181 | | E(DIHE)=1829.315 E(IMPR)=193.461 E(VDW )=592.687 E(ELEC)=-21075.054 | | E(HARM)=0.000 E(CDIH)=17.590 E(NCS )=0.000 E(NOE )=96.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.041 E(kin)=60.564 temperature=3.482 | | Etotal =69.311 grad(E)=0.374 E(BOND)=51.961 E(ANGL)=42.495 | | E(DIHE)=9.903 E(IMPR)=10.300 E(VDW )=30.335 E(ELEC)=54.310 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=6.759 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-4135.925 E(kin)=8681.071 temperature=499.031 | | Etotal =-12816.996 grad(E)=35.964 E(BOND)=3273.897 E(ANGL)=2599.703 | | E(DIHE)=1850.230 E(IMPR)=181.476 E(VDW )=722.225 E(ELEC)=-21557.824 | | E(HARM)=0.000 E(CDIH)=18.793 E(NCS )=0.000 E(NOE )=94.505 | | 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 1100 steps ----------------------- | E(kin)+E(total)=539.242 E(kin)=75.513 temperature=4.341 | | Etotal =506.702 grad(E)=0.507 E(BOND)=72.253 E(ANGL)=78.855 | | E(DIHE)=25.013 E(IMPR)=12.829 E(VDW )=283.480 E(ELEC)=676.060 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=8.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3728.092 E(kin)=8759.469 temperature=503.537 | | Etotal =-12487.561 grad(E)=36.140 E(BOND)=3179.738 E(ANGL)=2567.552 | | E(DIHE)=1830.363 E(IMPR)=174.395 E(VDW )=525.958 E(ELEC)=-20892.695 | | E(HARM)=0.000 E(CDIH)=23.111 E(NCS )=0.000 E(NOE )=104.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3741.157 E(kin)=8700.692 temperature=500.158 | | Etotal =-12441.849 grad(E)=36.139 E(BOND)=3259.421 E(ANGL)=2569.330 | | E(DIHE)=1823.494 E(IMPR)=183.005 E(VDW )=565.936 E(ELEC)=-20950.582 | | E(HARM)=0.000 E(CDIH)=20.578 E(NCS )=0.000 E(NOE )=86.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.779 E(kin)=54.032 temperature=3.106 | | Etotal =59.023 grad(E)=0.274 E(BOND)=64.493 E(ANGL)=53.952 | | E(DIHE)=8.129 E(IMPR)=6.915 E(VDW )=52.654 E(ELEC)=54.680 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=5.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-4118.761 E(kin)=8681.924 temperature=499.080 | | Etotal =-12800.685 grad(E)=35.972 E(BOND)=3273.267 E(ANGL)=2598.383 | | E(DIHE)=1849.067 E(IMPR)=181.543 E(VDW )=715.430 E(ELEC)=-21531.422 | | E(HARM)=0.000 E(CDIH)=18.870 E(NCS )=0.000 E(NOE )=94.177 | | 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 1150 steps ----------------------- | E(kin)+E(total)=533.535 E(kin)=74.815 temperature=4.301 | | Etotal =501.586 grad(E)=0.500 E(BOND)=71.994 E(ANGL)=78.184 | | E(DIHE)=25.121 E(IMPR)=12.633 E(VDW )=279.291 E(ELEC)=672.792 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=8.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3839.689 E(kin)=8755.283 temperature=503.297 | | Etotal =-12594.972 grad(E)=35.833 E(BOND)=3239.707 E(ANGL)=2532.368 | | E(DIHE)=1823.932 E(IMPR)=181.354 E(VDW )=536.773 E(ELEC)=-21005.823 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=84.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3803.169 E(kin)=8712.074 temperature=500.813 | | Etotal =-12515.243 grad(E)=35.995 E(BOND)=3245.917 E(ANGL)=2564.894 | | E(DIHE)=1828.352 E(IMPR)=177.132 E(VDW )=534.878 E(ELEC)=-20974.856 | | E(HARM)=0.000 E(CDIH)=19.548 E(NCS )=0.000 E(NOE )=88.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.037 E(kin)=55.462 temperature=3.188 | | Etotal =61.453 grad(E)=0.332 E(BOND)=51.813 E(ANGL)=56.503 | | E(DIHE)=6.625 E(IMPR)=4.296 E(VDW )=36.930 E(ELEC)=70.892 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=4.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4105.612 E(kin)=8683.180 temperature=499.152 | | Etotal =-12788.792 grad(E)=35.973 E(BOND)=3272.128 E(ANGL)=2596.987 | | E(DIHE)=1848.204 E(IMPR)=181.359 E(VDW )=707.907 E(ELEC)=-21508.232 | | E(HARM)=0.000 E(CDIH)=18.898 E(NCS )=0.000 E(NOE )=93.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=526.138 E(kin)=74.354 temperature=4.274 | | Etotal =494.486 grad(E)=0.494 E(BOND)=71.477 E(ANGL)=77.691 | | E(DIHE)=24.975 E(IMPR)=12.430 E(VDW )=275.884 E(ELEC)=668.108 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=8.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3748.863 E(kin)=8662.219 temperature=497.947 | | Etotal =-12411.082 grad(E)=35.707 E(BOND)=3280.107 E(ANGL)=2541.778 | | E(DIHE)=1865.262 E(IMPR)=182.689 E(VDW )=541.680 E(ELEC)=-20948.658 | | E(HARM)=0.000 E(CDIH)=25.531 E(NCS )=0.000 E(NOE )=100.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3719.307 E(kin)=8683.217 temperature=499.154 | | Etotal =-12402.524 grad(E)=36.082 E(BOND)=3258.190 E(ANGL)=2559.793 | | E(DIHE)=1843.912 E(IMPR)=181.443 E(VDW )=534.018 E(ELEC)=-20898.947 | | E(HARM)=0.000 E(CDIH)=18.592 E(NCS )=0.000 E(NOE )=100.476 | | 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)=63.321 E(kin)=68.282 temperature=3.925 | | Etotal =77.899 grad(E)=0.412 E(BOND)=53.978 E(ANGL)=51.932 | | E(DIHE)=17.757 E(IMPR)=5.438 E(VDW )=11.206 E(ELEC)=44.777 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=9.883 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-4090.159 E(kin)=8683.181 temperature=499.152 | | Etotal =-12773.341 grad(E)=35.977 E(BOND)=3271.570 E(ANGL)=2595.499 | | E(DIHE)=1848.032 E(IMPR)=181.363 E(VDW )=700.951 E(ELEC)=-21483.860 | | E(HARM)=0.000 E(CDIH)=18.886 E(NCS )=0.000 E(NOE )=94.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=521.190 E(kin)=74.121 temperature=4.261 | | Etotal =490.620 grad(E)=0.492 E(BOND)=70.912 E(ANGL)=77.171 | | E(DIHE)=24.741 E(IMPR)=12.227 E(VDW )=272.458 E(ELEC)=665.469 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=8.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3839.449 E(kin)=8751.321 temperature=503.069 | | Etotal =-12590.770 grad(E)=35.162 E(BOND)=3208.331 E(ANGL)=2544.585 | | E(DIHE)=1816.067 E(IMPR)=188.969 E(VDW )=627.076 E(ELEC)=-21080.803 | | E(HARM)=0.000 E(CDIH)=22.068 E(NCS )=0.000 E(NOE )=82.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3711.816 E(kin)=8710.331 temperature=500.713 | | Etotal =-12422.147 grad(E)=36.065 E(BOND)=3241.470 E(ANGL)=2556.231 | | E(DIHE)=1830.901 E(IMPR)=186.771 E(VDW )=558.915 E(ELEC)=-20911.051 | | E(HARM)=0.000 E(CDIH)=18.631 E(NCS )=0.000 E(NOE )=95.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.087 E(kin)=71.677 temperature=4.120 | | Etotal =93.681 grad(E)=0.439 E(BOND)=49.311 E(ANGL)=52.627 | | E(DIHE)=9.261 E(IMPR)=5.916 E(VDW )=32.673 E(ELEC)=76.945 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=9.840 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-4075.608 E(kin)=8684.226 temperature=499.212 | | Etotal =-12759.833 grad(E)=35.980 E(BOND)=3270.412 E(ANGL)=2593.989 | | E(DIHE)=1847.373 E(IMPR)=181.571 E(VDW )=695.488 E(ELEC)=-21461.829 | | E(HARM)=0.000 E(CDIH)=18.876 E(NCS )=0.000 E(NOE )=94.286 | | 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 1300 steps ----------------------- | E(kin)+E(total)=516.305 E(kin)=74.212 temperature=4.266 | | Etotal =486.157 grad(E)=0.490 E(BOND)=70.443 E(ANGL)=76.746 | | E(DIHE)=24.550 E(IMPR)=12.090 E(VDW )=268.636 E(ELEC)=661.950 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=8.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3803.047 E(kin)=8722.837 temperature=501.431 | | Etotal =-12525.884 grad(E)=35.841 E(BOND)=3305.014 E(ANGL)=2523.850 | | E(DIHE)=1791.703 E(IMPR)=174.432 E(VDW )=733.544 E(ELEC)=-21175.385 | | E(HARM)=0.000 E(CDIH)=16.885 E(NCS )=0.000 E(NOE )=104.073 | | 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)=-3832.017 E(kin)=8694.551 temperature=499.805 | | Etotal =-12526.568 grad(E)=35.977 E(BOND)=3241.752 E(ANGL)=2585.240 | | E(DIHE)=1808.682 E(IMPR)=183.729 E(VDW )=696.690 E(ELEC)=-21150.774 | | E(HARM)=0.000 E(CDIH)=17.179 E(NCS )=0.000 E(NOE )=90.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.782 E(kin)=60.038 temperature=3.451 | | Etotal =64.354 grad(E)=0.377 E(BOND)=54.299 E(ANGL)=45.525 | | E(DIHE)=9.866 E(IMPR)=3.353 E(VDW )=43.328 E(ELEC)=48.279 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=7.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4066.586 E(kin)=8684.608 temperature=499.234 | | Etotal =-12751.194 grad(E)=35.980 E(BOND)=3269.351 E(ANGL)=2593.665 | | E(DIHE)=1845.940 E(IMPR)=181.650 E(VDW )=695.533 E(ELEC)=-21450.309 | | E(HARM)=0.000 E(CDIH)=18.814 E(NCS )=0.000 E(NOE )=94.161 | | 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 1350 steps ----------------------- | E(kin)+E(total)=508.753 E(kin)=73.761 temperature=4.240 | | Etotal =479.259 grad(E)=0.486 E(BOND)=70.120 E(ANGL)=75.837 | | E(DIHE)=25.246 E(IMPR)=11.889 E(VDW )=263.747 E(ELEC)=652.293 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=8.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3891.623 E(kin)=8723.875 temperature=501.491 | | Etotal =-12615.499 grad(E)=35.727 E(BOND)=3203.536 E(ANGL)=2504.865 | | E(DIHE)=1809.840 E(IMPR)=185.521 E(VDW )=580.033 E(ELEC)=-20993.160 | | E(HARM)=0.000 E(CDIH)=16.789 E(NCS )=0.000 E(NOE )=77.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3874.694 E(kin)=8709.345 temperature=500.656 | | Etotal =-12584.039 grad(E)=35.888 E(BOND)=3213.991 E(ANGL)=2526.142 | | E(DIHE)=1810.661 E(IMPR)=178.060 E(VDW )=607.081 E(ELEC)=-21032.084 | | E(HARM)=0.000 E(CDIH)=18.979 E(NCS )=0.000 E(NOE )=93.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.830 E(kin)=57.758 temperature=3.320 | | Etotal =59.389 grad(E)=0.321 E(BOND)=54.173 E(ANGL)=53.681 | | E(DIHE)=7.679 E(IMPR)=5.427 E(VDW )=33.344 E(ELEC)=59.762 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=10.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4059.733 E(kin)=8685.491 temperature=499.285 | | Etotal =-12745.224 grad(E)=35.977 E(BOND)=3267.374 E(ANGL)=2591.254 | | E(DIHE)=1844.680 E(IMPR)=181.522 E(VDW )=692.374 E(ELEC)=-21435.372 | | E(HARM)=0.000 E(CDIH)=18.819 E(NCS )=0.000 E(NOE )=94.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=500.892 E(kin)=73.394 temperature=4.219 | | Etotal =471.777 grad(E)=0.482 E(BOND)=70.368 E(ANGL)=76.196 | | E(DIHE)=25.682 E(IMPR)=11.738 E(VDW )=259.590 E(ELEC)=645.323 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=8.839 | | 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 768118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3738.264 E(kin)=8753.839 temperature=503.214 | | Etotal =-12492.103 grad(E)=35.679 E(BOND)=3233.450 E(ANGL)=2605.574 | | E(DIHE)=1808.461 E(IMPR)=195.733 E(VDW )=502.882 E(ELEC)=-20941.074 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=93.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3824.368 E(kin)=8679.270 temperature=498.927 | | Etotal =-12503.638 grad(E)=35.882 E(BOND)=3219.014 E(ANGL)=2560.540 | | E(DIHE)=1830.947 E(IMPR)=198.474 E(VDW )=567.629 E(ELEC)=-20982.022 | | E(HARM)=0.000 E(CDIH)=16.401 E(NCS )=0.000 E(NOE )=85.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.933 E(kin)=42.755 temperature=2.458 | | Etotal =64.333 grad(E)=0.312 E(BOND)=43.233 E(ANGL)=48.625 | | E(DIHE)=11.843 E(IMPR)=5.165 E(VDW )=24.879 E(ELEC)=43.701 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=6.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4051.617 E(kin)=8685.277 temperature=499.272 | | Etotal =-12736.894 grad(E)=35.974 E(BOND)=3265.706 E(ANGL)=2590.194 | | E(DIHE)=1844.207 E(IMPR)=182.107 E(VDW )=688.072 E(ELEC)=-21419.739 | | E(HARM)=0.000 E(CDIH)=18.736 E(NCS )=0.000 E(NOE )=93.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=494.120 E(kin)=72.562 temperature=4.171 | | Etotal =465.816 grad(E)=0.477 E(BOND)=70.166 E(ANGL)=75.621 | | E(DIHE)=25.455 E(IMPR)=11.980 E(VDW )=256.130 E(ELEC)=639.523 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=8.904 | | 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 768902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3675.213 E(kin)=8646.158 temperature=497.024 | | Etotal =-12321.372 grad(E)=36.605 E(BOND)=3232.308 E(ANGL)=2657.125 | | E(DIHE)=1825.025 E(IMPR)=188.515 E(VDW )=537.295 E(ELEC)=-20884.007 | | E(HARM)=0.000 E(CDIH)=25.925 E(NCS )=0.000 E(NOE )=96.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3764.215 E(kin)=8691.258 temperature=499.616 | | Etotal =-12455.473 grad(E)=35.910 E(BOND)=3219.334 E(ANGL)=2549.809 | | E(DIHE)=1820.681 E(IMPR)=186.881 E(VDW )=573.461 E(ELEC)=-20914.170 | | E(HARM)=0.000 E(CDIH)=18.199 E(NCS )=0.000 E(NOE )=90.332 | | 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)=35.127 E(kin)=71.149 temperature=4.090 | | Etotal =84.106 grad(E)=0.481 E(BOND)=43.447 E(ANGL)=59.500 | | E(DIHE)=7.603 E(IMPR)=4.487 E(VDW )=45.806 E(ELEC)=55.146 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=7.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4042.037 E(kin)=8685.476 temperature=499.284 | | Etotal =-12727.513 grad(E)=35.971 E(BOND)=3264.160 E(ANGL)=2588.848 | | E(DIHE)=1843.423 E(IMPR)=182.266 E(VDW )=684.252 E(ELEC)=-21402.887 | | E(HARM)=0.000 E(CDIH)=18.718 E(NCS )=0.000 E(NOE )=93.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=488.589 E(kin)=72.523 temperature=4.169 | | Etotal =461.020 grad(E)=0.478 E(BOND)=69.938 E(ANGL)=75.488 | | E(DIHE)=25.419 E(IMPR)=11.838 E(VDW )=252.803 E(ELEC)=635.370 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=8.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3704.390 E(kin)=8707.711 temperature=500.562 | | Etotal =-12412.101 grad(E)=36.331 E(BOND)=3289.970 E(ANGL)=2545.772 | | E(DIHE)=1829.311 E(IMPR)=159.735 E(VDW )=576.298 E(ELEC)=-20932.842 | | E(HARM)=0.000 E(CDIH)=16.973 E(NCS )=0.000 E(NOE )=102.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3679.397 E(kin)=8702.451 temperature=500.260 | | Etotal =-12381.849 grad(E)=36.005 E(BOND)=3227.417 E(ANGL)=2570.269 | | E(DIHE)=1825.392 E(IMPR)=177.536 E(VDW )=561.124 E(ELEC)=-20852.952 | | E(HARM)=0.000 E(CDIH)=18.335 E(NCS )=0.000 E(NOE )=91.031 | | 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)=28.505 E(kin)=56.320 temperature=3.238 | | Etotal =63.503 grad(E)=0.365 E(BOND)=46.405 E(ANGL)=54.152 | | E(DIHE)=9.599 E(IMPR)=8.714 E(VDW )=28.531 E(ELEC)=58.078 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=8.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4030.338 E(kin)=8686.024 temperature=499.315 | | Etotal =-12716.362 grad(E)=35.973 E(BOND)=3262.975 E(ANGL)=2588.249 | | E(DIHE)=1842.841 E(IMPR)=182.113 E(VDW )=680.280 E(ELEC)=-21385.147 | | E(HARM)=0.000 E(CDIH)=18.706 E(NCS )=0.000 E(NOE )=93.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=484.923 E(kin)=72.120 temperature=4.146 | | Etotal =457.759 grad(E)=0.474 E(BOND)=69.607 E(ANGL)=74.967 | | E(DIHE)=25.267 E(IMPR)=11.780 E(VDW )=249.694 E(ELEC)=632.631 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=8.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3763.758 E(kin)=8709.981 temperature=500.692 | | Etotal =-12473.739 grad(E)=36.320 E(BOND)=3318.686 E(ANGL)=2560.935 | | E(DIHE)=1832.760 E(IMPR)=175.855 E(VDW )=573.434 E(ELEC)=-21037.285 | | E(HARM)=0.000 E(CDIH)=20.064 E(NCS )=0.000 E(NOE )=81.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3723.807 E(kin)=8706.760 temperature=500.507 | | Etotal =-12430.567 grad(E)=36.009 E(BOND)=3229.678 E(ANGL)=2547.563 | | E(DIHE)=1827.440 E(IMPR)=166.720 E(VDW )=641.735 E(ELEC)=-20953.106 | | E(HARM)=0.000 E(CDIH)=18.065 E(NCS )=0.000 E(NOE )=91.338 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.660 E(kin)=56.930 temperature=3.273 | | Etotal =64.326 grad(E)=0.407 E(BOND)=56.284 E(ANGL)=38.717 | | E(DIHE)=8.421 E(IMPR)=4.903 E(VDW )=32.863 E(ELEC)=52.653 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=11.677 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-4020.759 E(kin)=8686.672 temperature=499.353 | | Etotal =-12707.431 grad(E)=35.974 E(BOND)=3261.935 E(ANGL)=2586.977 | | E(DIHE)=1842.360 E(IMPR)=181.632 E(VDW )=679.076 E(ELEC)=-21371.646 | | E(HARM)=0.000 E(CDIH)=18.686 E(NCS )=0.000 E(NOE )=93.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=480.266 E(kin)=71.785 temperature=4.127 | | Etotal =453.428 grad(E)=0.472 E(BOND)=69.471 E(ANGL)=74.440 | | E(DIHE)=25.057 E(IMPR)=11.932 E(VDW )=245.922 E(ELEC)=627.258 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=9.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3823.903 E(kin)=8663.927 temperature=498.045 | | Etotal =-12487.830 grad(E)=36.120 E(BOND)=3288.901 E(ANGL)=2554.892 | | E(DIHE)=1831.380 E(IMPR)=179.103 E(VDW )=596.695 E(ELEC)=-21038.437 | | E(HARM)=0.000 E(CDIH)=19.528 E(NCS )=0.000 E(NOE )=80.108 | | 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)=-3794.899 E(kin)=8703.091 temperature=500.296 | | Etotal =-12497.990 grad(E)=35.948 E(BOND)=3216.481 E(ANGL)=2550.726 | | E(DIHE)=1839.281 E(IMPR)=176.019 E(VDW )=577.695 E(ELEC)=-20974.555 | | E(HARM)=0.000 E(CDIH)=19.900 E(NCS )=0.000 E(NOE )=96.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.646 E(kin)=48.945 temperature=2.814 | | Etotal =55.369 grad(E)=0.294 E(BOND)=60.361 E(ANGL)=37.060 | | E(DIHE)=8.197 E(IMPR)=5.543 E(VDW )=16.441 E(ELEC)=43.233 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=8.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-4013.915 E(kin)=8687.169 temperature=499.381 | | Etotal =-12701.085 grad(E)=35.973 E(BOND)=3260.557 E(ANGL)=2585.879 | | E(DIHE)=1842.266 E(IMPR)=181.462 E(VDW )=676.003 E(ELEC)=-21359.613 | | E(HARM)=0.000 E(CDIH)=18.723 E(NCS )=0.000 E(NOE )=93.637 | | 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 1650 steps ----------------------- | E(kin)+E(total)=474.538 E(kin)=71.256 temperature=4.096 | | Etotal =448.050 grad(E)=0.468 E(BOND)=69.650 E(ANGL)=73.849 | | E(DIHE)=24.721 E(IMPR)=11.828 E(VDW )=242.807 E(ELEC)=621.466 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=9.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3773.648 E(kin)=8788.016 temperature=505.178 | | Etotal =-12561.664 grad(E)=35.412 E(BOND)=3185.354 E(ANGL)=2487.317 | | E(DIHE)=1844.593 E(IMPR)=176.919 E(VDW )=582.071 E(ELEC)=-20932.580 | | E(HARM)=0.000 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=85.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3789.494 E(kin)=8692.604 temperature=499.694 | | Etotal =-12482.097 grad(E)=35.937 E(BOND)=3213.799 E(ANGL)=2556.631 | | E(DIHE)=1829.971 E(IMPR)=179.013 E(VDW )=598.315 E(ELEC)=-20968.765 | | E(HARM)=0.000 E(CDIH)=17.138 E(NCS )=0.000 E(NOE )=91.799 | | 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)=22.602 E(kin)=50.289 temperature=2.891 | | Etotal =52.754 grad(E)=0.309 E(BOND)=55.895 E(ANGL)=36.734 | | E(DIHE)=12.170 E(IMPR)=9.256 E(VDW )=14.415 E(ELEC)=51.374 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=5.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4007.315 E(kin)=8687.329 temperature=499.390 | | Etotal =-12694.644 grad(E)=35.972 E(BOND)=3259.182 E(ANGL)=2585.019 | | E(DIHE)=1841.905 E(IMPR)=181.390 E(VDW )=673.719 E(ELEC)=-21348.117 | | E(HARM)=0.000 E(CDIH)=18.676 E(NCS )=0.000 E(NOE )=93.583 | | 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 1700 steps ----------------------- | E(kin)+E(total)=469.059 E(kin)=70.734 temperature=4.066 | | Etotal =443.052 grad(E)=0.464 E(BOND)=69.734 E(ANGL)=73.194 | | E(DIHE)=24.532 E(IMPR)=11.768 E(VDW )=239.582 E(ELEC)=615.872 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=8.931 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3670.918 E(kin)=8827.249 temperature=507.434 | | Etotal =-12498.167 grad(E)=35.496 E(BOND)=3185.809 E(ANGL)=2541.233 | | E(DIHE)=1807.843 E(IMPR)=194.513 E(VDW )=527.642 E(ELEC)=-20845.242 | | E(HARM)=0.000 E(CDIH)=17.339 E(NCS )=0.000 E(NOE )=72.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3718.046 E(kin)=8686.908 temperature=499.366 | | Etotal =-12404.954 grad(E)=35.964 E(BOND)=3211.240 E(ANGL)=2573.214 | | E(DIHE)=1826.967 E(IMPR)=182.579 E(VDW )=489.637 E(ELEC)=-20794.877 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=87.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.932 E(kin)=58.688 temperature=3.374 | | Etotal =69.645 grad(E)=0.250 E(BOND)=53.650 E(ANGL)=40.135 | | E(DIHE)=13.036 E(IMPR)=6.045 E(VDW )=32.526 E(ELEC)=54.358 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=10.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3999.050 E(kin)=8687.317 temperature=499.390 | | Etotal =-12686.367 grad(E)=35.972 E(BOND)=3257.812 E(ANGL)=2584.681 | | E(DIHE)=1841.478 E(IMPR)=181.424 E(VDW )=668.459 E(ELEC)=-21332.310 | | E(HARM)=0.000 E(CDIH)=18.679 E(NCS )=0.000 E(NOE )=93.410 | | 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 1750 steps ----------------------- | E(kin)+E(total)=464.888 E(kin)=70.418 temperature=4.048 | | Etotal =439.494 grad(E)=0.460 E(BOND)=69.784 E(ANGL)=72.486 | | E(DIHE)=24.407 E(IMPR)=11.645 E(VDW )=238.181 E(ELEC)=614.037 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=9.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3699.248 E(kin)=8711.806 temperature=500.797 | | Etotal =-12411.055 grad(E)=35.671 E(BOND)=3200.785 E(ANGL)=2463.419 | | E(DIHE)=1803.023 E(IMPR)=185.276 E(VDW )=579.611 E(ELEC)=-20764.302 | | E(HARM)=0.000 E(CDIH)=18.089 E(NCS )=0.000 E(NOE )=103.045 | | 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)=-3731.756 E(kin)=8698.235 temperature=500.017 | | Etotal =-12429.991 grad(E)=35.923 E(BOND)=3214.577 E(ANGL)=2536.677 | | E(DIHE)=1809.281 E(IMPR)=188.536 E(VDW )=581.734 E(ELEC)=-20877.090 | | E(HARM)=0.000 E(CDIH)=20.852 E(NCS )=0.000 E(NOE )=95.441 | | 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)=29.783 E(kin)=43.676 temperature=2.511 | | Etotal =50.152 grad(E)=0.210 E(BOND)=48.352 E(ANGL)=37.662 | | E(DIHE)=4.875 E(IMPR)=9.758 E(VDW )=25.179 E(ELEC)=46.499 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=9.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3991.625 E(kin)=8687.621 temperature=499.407 | | Etotal =-12679.245 grad(E)=35.970 E(BOND)=3256.611 E(ANGL)=2583.348 | | E(DIHE)=1840.584 E(IMPR)=181.622 E(VDW )=666.050 E(ELEC)=-21319.665 | | E(HARM)=0.000 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=93.466 | | 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 1800 steps ----------------------- | E(kin)+E(total)=460.513 E(kin)=69.837 temperature=4.015 | | Etotal =435.470 grad(E)=0.455 E(BOND)=69.642 E(ANGL)=72.179 | | E(DIHE)=24.654 E(IMPR)=11.656 E(VDW )=235.319 E(ELEC)=610.102 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=9.059 | | 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 763324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3698.152 E(kin)=8608.918 temperature=494.883 | | Etotal =-12307.070 grad(E)=36.135 E(BOND)=3228.524 E(ANGL)=2543.641 | | E(DIHE)=1826.806 E(IMPR)=171.085 E(VDW )=525.562 E(ELEC)=-20717.729 | | E(HARM)=0.000 E(CDIH)=21.164 E(NCS )=0.000 E(NOE )=93.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3694.229 E(kin)=8696.052 temperature=499.892 | | Etotal =-12390.281 grad(E)=35.960 E(BOND)=3219.798 E(ANGL)=2523.703 | | E(DIHE)=1803.839 E(IMPR)=185.735 E(VDW )=485.575 E(ELEC)=-20722.905 | | E(HARM)=0.000 E(CDIH)=18.129 E(NCS )=0.000 E(NOE )=95.846 | | 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)=38.892 E(kin)=61.521 temperature=3.537 | | Etotal =67.795 grad(E)=0.233 E(BOND)=50.390 E(ANGL)=47.331 | | E(DIHE)=10.092 E(IMPR)=5.024 E(VDW )=60.111 E(ELEC)=53.492 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=8.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3983.587 E(kin)=8687.848 temperature=499.420 | | Etotal =-12671.436 grad(E)=35.970 E(BOND)=3255.616 E(ANGL)=2581.736 | | E(DIHE)=1839.591 E(IMPR)=181.733 E(VDW )=661.172 E(ELEC)=-21303.537 | | E(HARM)=0.000 E(CDIH)=18.723 E(NCS )=0.000 E(NOE )=93.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=456.844 E(kin)=69.639 temperature=4.003 | | Etotal =432.237 grad(E)=0.450 E(BOND)=69.449 E(ANGL)=72.271 | | E(DIHE)=25.092 E(IMPR)=11.546 E(VDW )=234.164 E(ELEC)=609.595 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=9.059 | | 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 762797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3741.957 E(kin)=8679.627 temperature=498.948 | | Etotal =-12421.585 grad(E)=35.832 E(BOND)=3203.326 E(ANGL)=2457.457 | | E(DIHE)=1808.570 E(IMPR)=176.331 E(VDW )=556.603 E(ELEC)=-20751.233 | | E(HARM)=0.000 E(CDIH)=20.085 E(NCS )=0.000 E(NOE )=107.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3701.686 E(kin)=8705.074 temperature=500.410 | | Etotal =-12406.761 grad(E)=36.015 E(BOND)=3211.168 E(ANGL)=2499.245 | | E(DIHE)=1832.017 E(IMPR)=176.390 E(VDW )=540.148 E(ELEC)=-20779.221 | | E(HARM)=0.000 E(CDIH)=19.079 E(NCS )=0.000 E(NOE )=94.413 | | 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)=30.355 E(kin)=49.693 temperature=2.857 | | Etotal =55.973 grad(E)=0.250 E(BOND)=51.835 E(ANGL)=45.335 | | E(DIHE)=8.345 E(IMPR)=6.319 E(VDW )=24.190 E(ELEC)=45.187 | | E(HARM)=0.000 E(CDIH)=4.299 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 1900 steps ----------------------------- | E(kin)+E(total)=-3976.169 E(kin)=8688.302 temperature=499.446 | | Etotal =-12664.470 grad(E)=35.971 E(BOND)=3254.447 E(ANGL)=2579.565 | | E(DIHE)=1839.391 E(IMPR)=181.592 E(VDW )=657.987 E(ELEC)=-21289.739 | | E(HARM)=0.000 E(CDIH)=18.732 E(NCS )=0.000 E(NOE )=93.554 | | 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 1900 steps ----------------------- | E(kin)+E(total)=453.073 E(kin)=69.243 temperature=3.980 | | Etotal =428.707 grad(E)=0.446 E(BOND)=69.409 E(ANGL)=72.898 | | E(DIHE)=24.827 E(IMPR)=11.471 E(VDW )=231.906 E(ELEC)=607.392 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=9.012 | | 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 762909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3666.594 E(kin)=8726.950 temperature=501.668 | | Etotal =-12393.544 grad(E)=35.904 E(BOND)=3160.521 E(ANGL)=2554.931 | | E(DIHE)=1847.187 E(IMPR)=168.395 E(VDW )=615.836 E(ELEC)=-20853.064 | | E(HARM)=0.000 E(CDIH)=22.605 E(NCS )=0.000 E(NOE )=90.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3699.508 E(kin)=8689.586 temperature=499.520 | | Etotal =-12389.094 grad(E)=35.967 E(BOND)=3214.209 E(ANGL)=2530.075 | | E(DIHE)=1823.090 E(IMPR)=180.798 E(VDW )=587.992 E(ELEC)=-20836.770 | | E(HARM)=0.000 E(CDIH)=20.844 E(NCS )=0.000 E(NOE )=90.667 | | 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)=41.041 E(kin)=59.246 temperature=3.406 | | Etotal =69.967 grad(E)=0.316 E(BOND)=47.148 E(ANGL)=41.643 | | E(DIHE)=15.138 E(IMPR)=8.917 E(VDW )=27.493 E(ELEC)=53.998 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=5.164 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3969.075 E(kin)=8688.335 temperature=499.448 | | Etotal =-12657.409 grad(E)=35.971 E(BOND)=3253.415 E(ANGL)=2578.296 | | E(DIHE)=1838.973 E(IMPR)=181.572 E(VDW )=656.193 E(ELEC)=-21278.124 | | E(HARM)=0.000 E(CDIH)=18.786 E(NCS )=0.000 E(NOE )=93.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=449.407 E(kin)=69.005 temperature=3.967 | | Etotal =425.555 grad(E)=0.443 E(BOND)=69.221 E(ANGL)=72.688 | | E(DIHE)=24.760 E(IMPR)=11.413 E(VDW )=229.223 E(ELEC)=603.876 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=8.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3702.615 E(kin)=8610.852 temperature=494.994 | | Etotal =-12313.467 grad(E)=36.566 E(BOND)=3251.608 E(ANGL)=2592.469 | | E(DIHE)=1809.895 E(IMPR)=183.647 E(VDW )=537.880 E(ELEC)=-20798.485 | | E(HARM)=0.000 E(CDIH)=20.515 E(NCS )=0.000 E(NOE )=89.003 | | 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)=-3721.250 E(kin)=8702.807 temperature=500.280 | | Etotal =-12424.058 grad(E)=35.892 E(BOND)=3199.546 E(ANGL)=2538.890 | | E(DIHE)=1828.093 E(IMPR)=176.522 E(VDW )=544.493 E(ELEC)=-20819.872 | | E(HARM)=0.000 E(CDIH)=17.676 E(NCS )=0.000 E(NOE )=90.595 | | 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)=50.013 E(kin)=63.016 temperature=3.622 | | Etotal =77.118 grad(E)=0.387 E(BOND)=49.845 E(ANGL)=43.611 | | E(DIHE)=11.427 E(IMPR)=5.391 E(VDW )=23.805 E(ELEC)=52.094 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=5.238 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3962.879 E(kin)=8688.696 temperature=499.469 | | Etotal =-12651.576 grad(E)=35.969 E(BOND)=3252.068 E(ANGL)=2577.311 | | E(DIHE)=1838.701 E(IMPR)=181.446 E(VDW )=653.400 E(ELEC)=-21266.668 | | E(HARM)=0.000 E(CDIH)=18.759 E(NCS )=0.000 E(NOE )=93.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=445.508 E(kin)=68.898 temperature=3.961 | | Etotal =421.955 grad(E)=0.442 E(BOND)=69.315 E(ANGL)=72.366 | | E(DIHE)=24.574 E(IMPR)=11.329 E(VDW )=227.042 E(ELEC)=600.613 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=8.883 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.05821 0.00422 -0.06789 ang. mom. [amu A/ps] : -26720.03321 225033.96015 240503.06455 kin. ener. [Kcal/mol] : 2.79500 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/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 14914 exclusions, 5043 interactions(1-4) and 9871 GB exclusions NBONDS: found 760516 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)=-776.695 E(kin)=8784.008 temperature=504.948 | | Etotal =-9560.703 grad(E)=45.803 E(BOND)=4666.285 E(ANGL)=2650.500 | | E(DIHE)=3016.492 E(IMPR)=257.106 E(VDW )=537.880 E(ELEC)=-20798.485 | | E(HARM)=0.000 E(CDIH)=20.515 E(NCS )=0.000 E(NOE )=89.003 | | 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 760306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2289.800 E(kin)=8740.214 temperature=502.430 | | Etotal =-11030.014 grad(E)=39.759 E(BOND)=3318.479 E(ANGL)=2506.555 | | E(DIHE)=2894.926 E(IMPR)=218.929 E(VDW )=619.073 E(ELEC)=-20712.559 | | E(HARM)=0.000 E(CDIH)=21.714 E(NCS )=0.000 E(NOE )=102.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2013.980 E(kin)=8872.430 temperature=510.031 | | Etotal =-10886.410 grad(E)=39.948 E(BOND)=3404.581 E(ANGL)=2497.481 | | E(DIHE)=2943.821 E(IMPR)=228.549 E(VDW )=576.927 E(ELEC)=-20666.968 | | E(HARM)=0.000 E(CDIH)=23.613 E(NCS )=0.000 E(NOE )=105.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=352.011 E(kin)=292.502 temperature=16.814 | | Etotal =221.220 grad(E)=1.343 E(BOND)=157.156 E(ANGL)=88.813 | | E(DIHE)=33.421 E(IMPR)=15.971 E(VDW )=38.934 E(ELEC)=57.591 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=8.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2479.647 E(kin)=8721.732 temperature=501.368 | | Etotal =-11201.379 grad(E)=39.066 E(BOND)=3252.603 E(ANGL)=2471.571 | | E(DIHE)=2896.762 E(IMPR)=219.930 E(VDW )=507.380 E(ELEC)=-20696.421 | | E(HARM)=0.000 E(CDIH)=28.689 E(NCS )=0.000 E(NOE )=118.108 | | 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)=-2401.991 E(kin)=8720.059 temperature=501.272 | | Etotal =-11122.051 grad(E)=39.473 E(BOND)=3316.426 E(ANGL)=2443.327 | | E(DIHE)=2884.053 E(IMPR)=212.898 E(VDW )=572.559 E(ELEC)=-20675.747 | | E(HARM)=0.000 E(CDIH)=22.413 E(NCS )=0.000 E(NOE )=102.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.034 E(kin)=99.560 temperature=5.723 | | Etotal =114.205 grad(E)=0.604 E(BOND)=83.958 E(ANGL)=61.398 | | E(DIHE)=8.611 E(IMPR)=6.733 E(VDW )=51.598 E(ELEC)=56.137 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=9.827 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2207.986 E(kin)=8796.245 temperature=505.651 | | Etotal =-11004.231 grad(E)=39.710 E(BOND)=3360.503 E(ANGL)=2470.404 | | E(DIHE)=2913.937 E(IMPR)=220.723 E(VDW )=574.743 E(ELEC)=-20671.357 | | E(HARM)=0.000 E(CDIH)=23.013 E(NCS )=0.000 E(NOE )=103.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=318.334 E(kin)=231.385 temperature=13.301 | | Etotal =211.830 grad(E)=1.068 E(BOND)=133.478 E(ANGL)=81.005 | | E(DIHE)=38.582 E(IMPR)=14.541 E(VDW )=45.759 E(ELEC)=57.038 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=9.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2422.581 E(kin)=8915.972 temperature=512.534 | | Etotal =-11338.553 grad(E)=38.230 E(BOND)=3114.369 E(ANGL)=2366.698 | | E(DIHE)=2930.066 E(IMPR)=204.551 E(VDW )=573.547 E(ELEC)=-20642.574 | | E(HARM)=0.000 E(CDIH)=14.557 E(NCS )=0.000 E(NOE )=100.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.498 E(kin)=8694.964 temperature=499.829 | | Etotal =-11164.462 grad(E)=39.256 E(BOND)=3285.146 E(ANGL)=2450.193 | | E(DIHE)=2896.911 E(IMPR)=219.491 E(VDW )=560.747 E(ELEC)=-20705.080 | | E(HARM)=0.000 E(CDIH)=22.030 E(NCS )=0.000 E(NOE )=106.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.910 E(kin)=106.570 temperature=6.126 | | Etotal =116.157 grad(E)=0.746 E(BOND)=73.006 E(ANGL)=64.996 | | E(DIHE)=11.102 E(IMPR)=6.969 E(VDW )=22.909 E(ELEC)=41.208 | | E(HARM)=0.000 E(CDIH)=7.640 E(NCS )=0.000 E(NOE )=6.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2295.156 E(kin)=8762.484 temperature=503.711 | | Etotal =-11057.641 grad(E)=39.559 E(BOND)=3335.384 E(ANGL)=2463.667 | | E(DIHE)=2908.262 E(IMPR)=220.312 E(VDW )=570.078 E(ELEC)=-20682.598 | | E(HARM)=0.000 E(CDIH)=22.685 E(NCS )=0.000 E(NOE )=104.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=288.261 E(kin)=204.348 temperature=11.747 | | Etotal =200.294 grad(E)=0.996 E(BOND)=122.132 E(ANGL)=76.639 | | E(DIHE)=33.135 E(IMPR)=12.549 E(VDW )=40.180 E(ELEC)=54.659 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=8.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2398.935 E(kin)=8765.870 temperature=503.905 | | Etotal =-11164.806 grad(E)=38.733 E(BOND)=3204.575 E(ANGL)=2399.521 | | E(DIHE)=2867.340 E(IMPR)=213.106 E(VDW )=514.891 E(ELEC)=-20495.143 | | E(HARM)=0.000 E(CDIH)=27.178 E(NCS )=0.000 E(NOE )=103.725 | | 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)=-2402.413 E(kin)=8693.110 temperature=499.723 | | Etotal =-11095.522 grad(E)=39.151 E(BOND)=3269.229 E(ANGL)=2479.444 | | E(DIHE)=2901.189 E(IMPR)=218.414 E(VDW )=542.301 E(ELEC)=-20629.563 | | E(HARM)=0.000 E(CDIH)=18.314 E(NCS )=0.000 E(NOE )=105.149 | | 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)=32.698 E(kin)=63.597 temperature=3.656 | | Etotal =67.652 grad(E)=0.324 E(BOND)=61.428 E(ANGL)=53.772 | | E(DIHE)=17.217 E(IMPR)=7.380 E(VDW )=25.988 E(ELEC)=79.314 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=7.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2321.971 E(kin)=8745.141 temperature=502.714 | | Etotal =-11067.111 grad(E)=39.457 E(BOND)=3318.846 E(ANGL)=2467.611 | | E(DIHE)=2906.493 E(IMPR)=219.838 E(VDW )=563.134 E(ELEC)=-20669.339 | | E(HARM)=0.000 E(CDIH)=21.593 E(NCS )=0.000 E(NOE )=104.714 | | 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)=254.451 E(kin)=182.297 temperature=10.479 | | Etotal =177.486 grad(E)=0.895 E(BOND)=113.803 E(ANGL)=71.935 | | E(DIHE)=30.115 E(IMPR)=11.507 E(VDW )=39.042 E(ELEC)=65.885 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=8.317 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : -0.00628 0.02023 -0.00743 ang. mom. [amu A/ps] : 1488.78728-130477.94367 207192.27999 kin. ener. [Kcal/mol] : 0.17573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2818.516 E(kin)=8271.932 temperature=475.511 | | Etotal =-11090.447 grad(E)=38.042 E(BOND)=3134.839 E(ANGL)=2458.373 | | E(DIHE)=2867.340 E(IMPR)=298.348 E(VDW )=514.891 E(ELEC)=-20495.143 | | E(HARM)=0.000 E(CDIH)=27.178 E(NCS )=0.000 E(NOE )=103.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3182.647 E(kin)=8205.376 temperature=471.685 | | Etotal =-11388.024 grad(E)=36.490 E(BOND)=2851.117 E(ANGL)=2292.120 | | E(DIHE)=2905.496 E(IMPR)=248.776 E(VDW )=548.645 E(ELEC)=-20358.660 | | E(HARM)=0.000 E(CDIH)=24.619 E(NCS )=0.000 E(NOE )=99.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3153.925 E(kin)=8304.141 temperature=477.363 | | Etotal =-11458.066 grad(E)=36.146 E(BOND)=2912.813 E(ANGL)=2331.714 | | E(DIHE)=2891.502 E(IMPR)=259.507 E(VDW )=507.388 E(ELEC)=-20478.457 | | E(HARM)=0.000 E(CDIH)=17.831 E(NCS )=0.000 E(NOE )=99.636 | | 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)=92.448 E(kin)=100.095 temperature=5.754 | | Etotal =75.475 grad(E)=0.458 E(BOND)=74.301 E(ANGL)=50.235 | | E(DIHE)=17.063 E(IMPR)=17.298 E(VDW )=20.292 E(ELEC)=67.235 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=8.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3092.562 E(kin)=8214.992 temperature=472.238 | | Etotal =-11307.554 grad(E)=36.202 E(BOND)=2932.975 E(ANGL)=2291.582 | | E(DIHE)=2901.587 E(IMPR)=236.650 E(VDW )=560.412 E(ELEC)=-20337.592 | | E(HARM)=0.000 E(CDIH)=11.499 E(NCS )=0.000 E(NOE )=95.332 | | 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)=-3150.983 E(kin)=8251.482 temperature=474.336 | | Etotal =-11402.465 grad(E)=36.103 E(BOND)=2902.032 E(ANGL)=2279.602 | | E(DIHE)=2898.572 E(IMPR)=244.161 E(VDW )=574.518 E(ELEC)=-20427.623 | | E(HARM)=0.000 E(CDIH)=19.535 E(NCS )=0.000 E(NOE )=106.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.597 E(kin)=47.998 temperature=2.759 | | Etotal =56.757 grad(E)=0.313 E(BOND)=54.717 E(ANGL)=33.081 | | E(DIHE)=9.492 E(IMPR)=7.085 E(VDW )=21.251 E(ELEC)=47.410 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=13.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3152.454 E(kin)=8277.812 temperature=475.849 | | Etotal =-11430.265 grad(E)=36.124 E(BOND)=2907.423 E(ANGL)=2305.658 | | E(DIHE)=2895.037 E(IMPR)=251.834 E(VDW )=540.953 E(ELEC)=-20453.040 | | E(HARM)=0.000 E(CDIH)=18.683 E(NCS )=0.000 E(NOE )=103.187 | | 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 100 steps ----------------------- | E(kin)+E(total)=67.483 E(kin)=82.793 temperature=4.759 | | Etotal =72.331 grad(E)=0.393 E(BOND)=65.470 E(ANGL)=49.879 | | E(DIHE)=14.252 E(IMPR)=15.283 E(VDW )=39.475 E(ELEC)=63.484 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=11.764 | | 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 754895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3170.386 E(kin)=8280.393 temperature=475.998 | | Etotal =-11450.779 grad(E)=36.341 E(BOND)=2905.851 E(ANGL)=2330.358 | | E(DIHE)=2892.216 E(IMPR)=242.594 E(VDW )=354.024 E(ELEC)=-20297.754 | | E(HARM)=0.000 E(CDIH)=22.186 E(NCS )=0.000 E(NOE )=99.747 | | 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)=-3123.387 E(kin)=8275.036 temperature=475.690 | | Etotal =-11398.423 grad(E)=36.096 E(BOND)=2895.312 E(ANGL)=2311.121 | | E(DIHE)=2892.292 E(IMPR)=243.770 E(VDW )=503.739 E(ELEC)=-20360.228 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=95.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.670 E(kin)=48.377 temperature=2.781 | | Etotal =57.385 grad(E)=0.271 E(BOND)=57.489 E(ANGL)=28.696 | | E(DIHE)=9.396 E(IMPR)=12.410 E(VDW )=78.411 E(ELEC)=55.826 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=9.011 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3142.765 E(kin)=8276.886 temperature=475.796 | | Etotal =-11419.651 grad(E)=36.115 E(BOND)=2903.386 E(ANGL)=2307.479 | | E(DIHE)=2894.122 E(IMPR)=249.146 E(VDW )=528.548 E(ELEC)=-20422.103 | | E(HARM)=0.000 E(CDIH)=18.984 E(NCS )=0.000 E(NOE )=100.786 | | 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 150 steps ----------------------- | E(kin)+E(total)=59.141 E(kin)=73.154 temperature=4.205 | | Etotal =69.360 grad(E)=0.357 E(BOND)=63.181 E(ANGL)=44.042 | | E(DIHE)=12.904 E(IMPR)=14.883 E(VDW )=58.275 E(ELEC)=75.099 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=11.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3119.426 E(kin)=8270.828 temperature=475.448 | | Etotal =-11390.254 grad(E)=36.181 E(BOND)=2896.720 E(ANGL)=2303.324 | | E(DIHE)=2934.052 E(IMPR)=249.390 E(VDW )=537.357 E(ELEC)=-20420.820 | | E(HARM)=0.000 E(CDIH)=23.566 E(NCS )=0.000 E(NOE )=86.156 | | 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)=-3178.160 E(kin)=8255.798 temperature=474.584 | | Etotal =-11433.957 grad(E)=36.027 E(BOND)=2893.943 E(ANGL)=2305.123 | | E(DIHE)=2919.415 E(IMPR)=252.047 E(VDW )=453.306 E(ELEC)=-20375.637 | | E(HARM)=0.000 E(CDIH)=16.534 E(NCS )=0.000 E(NOE )=101.311 | | 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)=43.460 E(kin)=50.714 temperature=2.915 | | Etotal =68.867 grad(E)=0.301 E(BOND)=55.754 E(ANGL)=30.636 | | E(DIHE)=17.478 E(IMPR)=8.209 E(VDW )=55.608 E(ELEC)=41.473 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=8.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3151.614 E(kin)=8271.614 temperature=475.493 | | Etotal =-11423.228 grad(E)=36.093 E(BOND)=2901.025 E(ANGL)=2306.890 | | E(DIHE)=2900.445 E(IMPR)=249.871 E(VDW )=509.738 E(ELEC)=-20410.486 | | E(HARM)=0.000 E(CDIH)=18.371 E(NCS )=0.000 E(NOE )=100.918 | | 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 200 steps ----------------------- | E(kin)+E(total)=57.709 E(kin)=68.848 temperature=3.958 | | Etotal =69.514 grad(E)=0.346 E(BOND)=61.545 E(ANGL)=41.115 | | E(DIHE)=17.922 E(IMPR)=13.585 E(VDW )=66.194 E(ELEC)=71.167 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=10.827 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00804 -0.05088 0.00418 ang. mom. [amu A/ps] :-315838.69422 412968.73834-122420.28522 kin. ener. [Kcal/mol] : 0.93145 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3438.715 E(kin)=7845.267 temperature=450.984 | | Etotal =-11283.982 grad(E)=35.745 E(BOND)=2843.580 E(ANGL)=2362.981 | | E(DIHE)=2934.052 E(IMPR)=349.146 E(VDW )=537.357 E(ELEC)=-20420.820 | | E(HARM)=0.000 E(CDIH)=23.566 E(NCS )=0.000 E(NOE )=86.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3911.501 E(kin)=7885.037 temperature=453.271 | | Etotal =-11796.538 grad(E)=33.878 E(BOND)=2642.054 E(ANGL)=2127.848 | | E(DIHE)=2888.563 E(IMPR)=278.966 E(VDW )=501.520 E(ELEC)=-20337.793 | | E(HARM)=0.000 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=87.034 | | 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)=-3796.426 E(kin)=7883.704 temperature=453.194 | | Etotal =-11680.130 grad(E)=34.398 E(BOND)=2694.781 E(ANGL)=2177.029 | | E(DIHE)=2899.130 E(IMPR)=291.105 E(VDW )=547.737 E(ELEC)=-20405.364 | | E(HARM)=0.000 E(CDIH)=15.742 E(NCS )=0.000 E(NOE )=99.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.034 E(kin)=79.655 temperature=4.579 | | Etotal =85.393 grad(E)=0.300 E(BOND)=60.286 E(ANGL)=40.240 | | E(DIHE)=10.949 E(IMPR)=21.180 E(VDW )=52.786 E(ELEC)=60.112 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=10.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3946.565 E(kin)=7832.851 temperature=450.271 | | Etotal =-11779.416 grad(E)=33.971 E(BOND)=2676.276 E(ANGL)=2131.583 | | E(DIHE)=2894.430 E(IMPR)=263.645 E(VDW )=544.829 E(ELEC)=-20395.873 | | E(HARM)=0.000 E(CDIH)=8.262 E(NCS )=0.000 E(NOE )=97.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3938.697 E(kin)=7831.793 temperature=450.210 | | Etotal =-11770.489 grad(E)=34.169 E(BOND)=2665.058 E(ANGL)=2149.855 | | E(DIHE)=2879.560 E(IMPR)=272.476 E(VDW )=497.129 E(ELEC)=-20351.734 | | E(HARM)=0.000 E(CDIH)=16.911 E(NCS )=0.000 E(NOE )=100.254 | | 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)=24.761 E(kin)=49.970 temperature=2.873 | | Etotal =51.568 grad(E)=0.239 E(BOND)=38.957 E(ANGL)=32.844 | | E(DIHE)=7.152 E(IMPR)=10.620 E(VDW )=21.535 E(ELEC)=17.666 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=7.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3867.561 E(kin)=7857.748 temperature=451.702 | | Etotal =-11725.309 grad(E)=34.284 E(BOND)=2679.920 E(ANGL)=2163.442 | | E(DIHE)=2889.345 E(IMPR)=281.791 E(VDW )=522.433 E(ELEC)=-20378.549 | | E(HARM)=0.000 E(CDIH)=16.326 E(NCS )=0.000 E(NOE )=99.982 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.276 E(kin)=71.377 temperature=4.103 | | Etotal =83.766 grad(E)=0.295 E(BOND)=52.886 E(ANGL)=39.161 | | E(DIHE)=13.463 E(IMPR)=19.169 E(VDW )=47.596 E(ELEC)=51.787 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=8.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3953.904 E(kin)=7796.126 temperature=448.160 | | Etotal =-11750.030 grad(E)=34.430 E(BOND)=2710.741 E(ANGL)=2153.640 | | E(DIHE)=2860.231 E(IMPR)=274.394 E(VDW )=493.348 E(ELEC)=-20374.211 | | E(HARM)=0.000 E(CDIH)=21.750 E(NCS )=0.000 E(NOE )=110.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3948.569 E(kin)=7830.227 temperature=450.120 | | Etotal =-11778.796 grad(E)=34.091 E(BOND)=2662.182 E(ANGL)=2157.050 | | E(DIHE)=2881.425 E(IMPR)=277.334 E(VDW )=520.816 E(ELEC)=-20399.350 | | E(HARM)=0.000 E(CDIH)=19.519 E(NCS )=0.000 E(NOE )=102.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.874 E(kin)=57.906 temperature=3.329 | | Etotal =59.077 grad(E)=0.355 E(BOND)=56.812 E(ANGL)=42.646 | | E(DIHE)=10.856 E(IMPR)=12.812 E(VDW )=51.773 E(ELEC)=58.112 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=8.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3894.564 E(kin)=7848.574 temperature=451.175 | | Etotal =-11743.138 grad(E)=34.220 E(BOND)=2674.007 E(ANGL)=2161.312 | | E(DIHE)=2886.705 E(IMPR)=280.305 E(VDW )=521.894 E(ELEC)=-20385.483 | | E(HARM)=0.000 E(CDIH)=17.391 E(NCS )=0.000 E(NOE )=100.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.405 E(kin)=68.429 temperature=3.934 | | Etotal =80.480 grad(E)=0.329 E(BOND)=54.867 E(ANGL)=40.468 | | E(DIHE)=13.193 E(IMPR)=17.438 E(VDW )=49.034 E(ELEC)=54.861 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=8.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3886.484 E(kin)=7799.803 temperature=448.371 | | Etotal =-11686.287 grad(E)=34.581 E(BOND)=2746.096 E(ANGL)=2164.476 | | E(DIHE)=2898.266 E(IMPR)=272.555 E(VDW )=495.410 E(ELEC)=-20397.815 | | E(HARM)=0.000 E(CDIH)=22.075 E(NCS )=0.000 E(NOE )=112.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3924.132 E(kin)=7821.085 temperature=449.594 | | Etotal =-11745.217 grad(E)=34.083 E(BOND)=2656.834 E(ANGL)=2146.164 | | E(DIHE)=2883.556 E(IMPR)=273.202 E(VDW )=455.746 E(ELEC)=-20275.717 | | E(HARM)=0.000 E(CDIH)=15.628 E(NCS )=0.000 E(NOE )=99.371 | | 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)=19.996 E(kin)=47.274 temperature=2.718 | | Etotal =50.803 grad(E)=0.307 E(BOND)=41.341 E(ANGL)=37.189 | | E(DIHE)=11.551 E(IMPR)=3.706 E(VDW )=32.003 E(ELEC)=48.156 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=7.662 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3901.956 E(kin)=7841.702 temperature=450.780 | | Etotal =-11743.658 grad(E)=34.185 E(BOND)=2669.714 E(ANGL)=2157.525 | | E(DIHE)=2885.918 E(IMPR)=278.530 E(VDW )=505.357 E(ELEC)=-20358.041 | | E(HARM)=0.000 E(CDIH)=16.950 E(NCS )=0.000 E(NOE )=100.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.309 E(kin)=64.902 temperature=3.731 | | Etotal =74.187 grad(E)=0.329 E(BOND)=52.349 E(ANGL)=40.213 | | E(DIHE)=12.875 E(IMPR)=15.523 E(VDW )=53.663 E(ELEC)=71.387 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=8.539 | | 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.02421 0.04627 -0.01704 ang. mom. [amu A/ps] : -32619.48653 -16153.33339-187055.83359 kin. ener. [Kcal/mol] : 1.05211 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4133.459 E(kin)=7436.167 temperature=427.467 | | Etotal =-11569.625 grad(E)=34.253 E(BOND)=2696.138 E(ANGL)=2222.073 | | E(DIHE)=2898.266 E(IMPR)=381.578 E(VDW )=495.410 E(ELEC)=-20397.815 | | E(HARM)=0.000 E(CDIH)=22.075 E(NCS )=0.000 E(NOE )=112.650 | | 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 752252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4708.713 E(kin)=7424.628 temperature=426.804 | | Etotal =-12133.340 grad(E)=33.131 E(BOND)=2545.233 E(ANGL)=2012.736 | | E(DIHE)=2856.022 E(IMPR)=310.060 E(VDW )=493.653 E(ELEC)=-20473.569 | | E(HARM)=0.000 E(CDIH)=14.676 E(NCS )=0.000 E(NOE )=107.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4586.818 E(kin)=7462.893 temperature=429.004 | | Etotal =-12049.711 grad(E)=33.112 E(BOND)=2540.473 E(ANGL)=2054.038 | | E(DIHE)=2867.111 E(IMPR)=311.955 E(VDW )=481.933 E(ELEC)=-20426.803 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=106.344 | | 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)=165.332 E(kin)=90.092 temperature=5.179 | | Etotal =104.692 grad(E)=0.312 E(BOND)=35.593 E(ANGL)=53.220 | | E(DIHE)=13.782 E(IMPR)=18.087 E(VDW )=31.936 E(ELEC)=37.611 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=10.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4852.318 E(kin)=7423.188 temperature=426.721 | | Etotal =-12275.506 grad(E)=32.544 E(BOND)=2511.220 E(ANGL)=1973.992 | | E(DIHE)=2860.916 E(IMPR)=314.598 E(VDW )=503.046 E(ELEC)=-20561.164 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=106.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4799.231 E(kin)=7409.754 temperature=425.949 | | Etotal =-12208.985 grad(E)=32.911 E(BOND)=2520.726 E(ANGL)=2041.332 | | E(DIHE)=2864.960 E(IMPR)=298.455 E(VDW )=548.252 E(ELEC)=-20596.790 | | E(HARM)=0.000 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=98.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.078 E(kin)=44.697 temperature=2.569 | | Etotal =60.514 grad(E)=0.332 E(BOND)=46.605 E(ANGL)=37.053 | | E(DIHE)=7.990 E(IMPR)=12.975 E(VDW )=40.261 E(ELEC)=67.164 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=12.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4693.024 E(kin)=7436.323 temperature=427.476 | | Etotal =-12129.348 grad(E)=33.011 E(BOND)=2530.599 E(ANGL)=2047.685 | | E(DIHE)=2866.036 E(IMPR)=305.205 E(VDW )=515.093 E(ELEC)=-20511.796 | | E(HARM)=0.000 E(CDIH)=15.527 E(NCS )=0.000 E(NOE )=102.303 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.272 E(kin)=75.915 temperature=4.364 | | Etotal =116.847 grad(E)=0.337 E(BOND)=42.625 E(ANGL)=46.293 | | E(DIHE)=11.316 E(IMPR)=17.126 E(VDW )=49.193 E(ELEC)=100.929 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=12.048 | | 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 751208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4869.794 E(kin)=7404.625 temperature=425.654 | | Etotal =-12274.419 grad(E)=32.774 E(BOND)=2456.431 E(ANGL)=2056.969 | | E(DIHE)=2844.026 E(IMPR)=303.669 E(VDW )=552.619 E(ELEC)=-20603.234 | | E(HARM)=0.000 E(CDIH)=19.003 E(NCS )=0.000 E(NOE )=96.099 | | 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)=-4870.280 E(kin)=7394.962 temperature=425.099 | | Etotal =-12265.242 grad(E)=32.818 E(BOND)=2503.026 E(ANGL)=2012.154 | | E(DIHE)=2853.547 E(IMPR)=296.947 E(VDW )=496.088 E(ELEC)=-20541.136 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=98.198 | | 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)=23.948 E(kin)=51.090 temperature=2.937 | | Etotal =53.790 grad(E)=0.282 E(BOND)=44.751 E(ANGL)=27.914 | | E(DIHE)=6.923 E(IMPR)=7.334 E(VDW )=21.421 E(ELEC)=33.505 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=7.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4752.109 E(kin)=7422.536 temperature=426.684 | | Etotal =-12174.646 grad(E)=32.947 E(BOND)=2521.408 E(ANGL)=2035.841 | | E(DIHE)=2861.873 E(IMPR)=302.452 E(VDW )=508.758 E(ELEC)=-20521.576 | | E(HARM)=0.000 E(CDIH)=15.663 E(NCS )=0.000 E(NOE )=100.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.564 E(kin)=71.361 temperature=4.102 | | Etotal =119.040 grad(E)=0.332 E(BOND)=45.253 E(ANGL)=44.373 | | E(DIHE)=11.662 E(IMPR)=15.120 E(VDW )=42.971 E(ELEC)=85.771 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=10.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4859.664 E(kin)=7365.904 temperature=423.428 | | Etotal =-12225.568 grad(E)=32.943 E(BOND)=2505.638 E(ANGL)=2053.576 | | E(DIHE)=2885.565 E(IMPR)=286.345 E(VDW )=593.047 E(ELEC)=-20675.929 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=114.483 | | 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)=-4870.424 E(kin)=7392.527 temperature=424.959 | | Etotal =-12262.951 grad(E)=32.792 E(BOND)=2504.962 E(ANGL)=2024.744 | | E(DIHE)=2869.412 E(IMPR)=301.575 E(VDW )=559.118 E(ELEC)=-20636.144 | | E(HARM)=0.000 E(CDIH)=14.373 E(NCS )=0.000 E(NOE )=99.008 | | 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)=16.504 E(kin)=43.334 temperature=2.491 | | Etotal =46.046 grad(E)=0.288 E(BOND)=51.451 E(ANGL)=41.626 | | E(DIHE)=17.349 E(IMPR)=6.913 E(VDW )=24.967 E(ELEC)=41.047 | | E(HARM)=0.000 E(CDIH)=4.192 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 200 steps ----------------------------- | E(kin)+E(total)=-4781.688 E(kin)=7415.034 temperature=426.253 | | Etotal =-12196.722 grad(E)=32.908 E(BOND)=2517.297 E(ANGL)=2033.067 | | E(DIHE)=2863.758 E(IMPR)=302.233 E(VDW )=521.348 E(ELEC)=-20550.218 | | E(HARM)=0.000 E(CDIH)=15.341 E(NCS )=0.000 E(NOE )=100.453 | | 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)=145.180 E(kin)=66.765 temperature=3.838 | | Etotal =112.339 grad(E)=0.329 E(BOND)=47.417 E(ANGL)=43.966 | | E(DIHE)=13.708 E(IMPR)=13.548 E(VDW )=44.903 E(ELEC)=91.650 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=10.738 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : -0.01455 -0.01838 -0.01845 ang. mom. [amu A/ps] : -19499.62679 10143.98979 63715.65318 kin. ener. [Kcal/mol] : 0.31033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5057.775 E(kin)=7038.756 temperature=404.622 | | Etotal =-12096.531 grad(E)=32.695 E(BOND)=2461.831 E(ANGL)=2111.881 | | E(DIHE)=2885.565 E(IMPR)=400.882 E(VDW )=593.047 E(ELEC)=-20675.929 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=114.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5609.374 E(kin)=6976.386 temperature=401.037 | | Etotal =-12585.760 grad(E)=31.700 E(BOND)=2350.189 E(ANGL)=1947.843 | | E(DIHE)=2875.325 E(IMPR)=328.729 E(VDW )=415.646 E(ELEC)=-20613.754 | | E(HARM)=0.000 E(CDIH)=18.758 E(NCS )=0.000 E(NOE )=91.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5464.181 E(kin)=7023.593 temperature=403.751 | | Etotal =-12487.775 grad(E)=31.995 E(BOND)=2371.667 E(ANGL)=1985.138 | | E(DIHE)=2888.211 E(IMPR)=342.493 E(VDW )=468.414 E(ELEC)=-20656.854 | | E(HARM)=0.000 E(CDIH)=13.672 E(NCS )=0.000 E(NOE )=99.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.857 E(kin)=70.502 temperature=4.053 | | Etotal =134.853 grad(E)=0.323 E(BOND)=49.533 E(ANGL)=45.723 | | E(DIHE)=11.992 E(IMPR)=18.145 E(VDW )=43.926 E(ELEC)=34.286 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=7.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5694.758 E(kin)=6960.066 temperature=400.099 | | Etotal =-12654.824 grad(E)=31.694 E(BOND)=2387.719 E(ANGL)=1879.749 | | E(DIHE)=2837.882 E(IMPR)=347.353 E(VDW )=578.141 E(ELEC)=-20811.038 | | E(HARM)=0.000 E(CDIH)=18.332 E(NCS )=0.000 E(NOE )=107.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5683.343 E(kin)=6968.962 temperature=400.610 | | Etotal =-12652.305 grad(E)=31.739 E(BOND)=2344.808 E(ANGL)=1940.146 | | E(DIHE)=2873.589 E(IMPR)=316.456 E(VDW )=498.394 E(ELEC)=-20738.285 | | E(HARM)=0.000 E(CDIH)=15.360 E(NCS )=0.000 E(NOE )=97.226 | | 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)=47.408 E(kin)=56.775 temperature=3.264 | | Etotal =68.155 grad(E)=0.398 E(BOND)=36.442 E(ANGL)=39.270 | | E(DIHE)=10.305 E(IMPR)=14.731 E(VDW )=64.897 E(ELEC)=87.112 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=11.405 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5573.762 E(kin)=6996.278 temperature=402.180 | | Etotal =-12570.040 grad(E)=31.867 E(BOND)=2358.238 E(ANGL)=1962.642 | | E(DIHE)=2880.900 E(IMPR)=329.474 E(VDW )=483.404 E(ELEC)=-20697.569 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=98.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.142 E(kin)=69.592 temperature=4.001 | | Etotal =134.844 grad(E)=0.384 E(BOND)=45.510 E(ANGL)=48.192 | | E(DIHE)=13.358 E(IMPR)=21.038 E(VDW )=57.404 E(ELEC)=77.716 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=9.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5800.862 E(kin)=6964.165 temperature=400.334 | | Etotal =-12765.027 grad(E)=31.700 E(BOND)=2352.157 E(ANGL)=1925.935 | | E(DIHE)=2867.089 E(IMPR)=309.548 E(VDW )=512.083 E(ELEC)=-20848.756 | | E(HARM)=0.000 E(CDIH)=9.648 E(NCS )=0.000 E(NOE )=107.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5766.035 E(kin)=6972.258 temperature=400.800 | | Etotal =-12738.293 grad(E)=31.663 E(BOND)=2337.071 E(ANGL)=1947.546 | | E(DIHE)=2846.251 E(IMPR)=320.361 E(VDW )=533.148 E(ELEC)=-20842.198 | | E(HARM)=0.000 E(CDIH)=17.740 E(NCS )=0.000 E(NOE )=101.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.585 E(kin)=43.732 temperature=2.514 | | Etotal =50.614 grad(E)=0.297 E(BOND)=32.909 E(ANGL)=37.179 | | E(DIHE)=11.903 E(IMPR)=10.077 E(VDW )=27.945 E(ELEC)=32.084 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=10.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5637.853 E(kin)=6988.271 temperature=401.720 | | Etotal =-12626.124 grad(E)=31.799 E(BOND)=2351.182 E(ANGL)=1957.610 | | E(DIHE)=2869.350 E(IMPR)=326.437 E(VDW )=499.985 E(ELEC)=-20745.779 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=99.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.141 E(kin)=63.202 temperature=3.633 | | Etotal =138.805 grad(E)=0.370 E(BOND)=42.911 E(ANGL)=45.384 | | E(DIHE)=20.808 E(IMPR)=18.638 E(VDW )=54.836 E(ELEC)=94.963 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=10.046 | | 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 754283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5698.984 E(kin)=6917.336 temperature=397.642 | | Etotal =-12616.319 grad(E)=32.109 E(BOND)=2355.539 E(ANGL)=1946.833 | | E(DIHE)=2873.737 E(IMPR)=303.598 E(VDW )=542.112 E(ELEC)=-20765.827 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=117.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5793.497 E(kin)=6945.841 temperature=399.281 | | Etotal =-12739.338 grad(E)=31.587 E(BOND)=2330.622 E(ANGL)=1933.969 | | E(DIHE)=2870.038 E(IMPR)=314.933 E(VDW )=512.746 E(ELEC)=-20820.620 | | E(HARM)=0.000 E(CDIH)=14.396 E(NCS )=0.000 E(NOE )=104.579 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.641 E(kin)=37.819 temperature=2.174 | | Etotal =64.788 grad(E)=0.275 E(BOND)=29.769 E(ANGL)=31.987 | | E(DIHE)=4.778 E(IMPR)=8.848 E(VDW )=21.684 E(ELEC)=57.988 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=9.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5676.764 E(kin)=6977.664 temperature=401.110 | | Etotal =-12654.428 grad(E)=31.746 E(BOND)=2346.042 E(ANGL)=1951.700 | | E(DIHE)=2869.522 E(IMPR)=323.561 E(VDW )=503.175 E(ELEC)=-20764.489 | | E(HARM)=0.000 E(CDIH)=15.292 E(NCS )=0.000 E(NOE )=100.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.087 E(kin)=60.753 temperature=3.492 | | Etotal =133.801 grad(E)=0.361 E(BOND)=41.010 E(ANGL)=43.650 | | E(DIHE)=18.181 E(IMPR)=17.462 E(VDW )=49.024 E(ELEC)=93.029 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=10.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : -0.02715 0.04591 0.01363 ang. mom. [amu A/ps] :-147313.37613 158203.88740 29083.83785 kin. ener. [Kcal/mol] : 1.05685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5966.638 E(kin)=6518.541 temperature=374.718 | | Etotal =-12485.179 grad(E)=31.950 E(BOND)=2313.807 E(ANGL)=1998.265 | | E(DIHE)=2873.737 E(IMPR)=425.038 E(VDW )=542.112 E(ELEC)=-20765.827 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=117.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6615.534 E(kin)=6571.743 temperature=377.776 | | Etotal =-13187.277 grad(E)=30.908 E(BOND)=2215.718 E(ANGL)=1848.998 | | E(DIHE)=2856.707 E(IMPR)=295.233 E(VDW )=541.814 E(ELEC)=-21053.854 | | E(HARM)=0.000 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=95.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6395.678 E(kin)=6604.276 temperature=379.646 | | Etotal =-12999.954 grad(E)=30.994 E(BOND)=2255.782 E(ANGL)=1864.926 | | E(DIHE)=2851.990 E(IMPR)=334.902 E(VDW )=509.909 E(ELEC)=-20934.989 | | E(HARM)=0.000 E(CDIH)=12.896 E(NCS )=0.000 E(NOE )=104.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=209.424 E(kin)=63.630 temperature=3.658 | | Etotal =173.176 grad(E)=0.364 E(BOND)=44.427 E(ANGL)=35.250 | | E(DIHE)=7.816 E(IMPR)=25.923 E(VDW )=40.851 E(ELEC)=108.038 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=8.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6764.045 E(kin)=6541.413 temperature=376.033 | | Etotal =-13305.458 grad(E)=30.654 E(BOND)=2225.064 E(ANGL)=1742.663 | | E(DIHE)=2869.329 E(IMPR)=324.312 E(VDW )=606.694 E(ELEC)=-21188.837 | | E(HARM)=0.000 E(CDIH)=15.668 E(NCS )=0.000 E(NOE )=99.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6716.840 E(kin)=6540.595 temperature=375.986 | | Etotal =-13257.435 grad(E)=30.653 E(BOND)=2225.801 E(ANGL)=1803.455 | | E(DIHE)=2859.206 E(IMPR)=319.842 E(VDW )=584.418 E(ELEC)=-21161.277 | | E(HARM)=0.000 E(CDIH)=11.189 E(NCS )=0.000 E(NOE )=99.929 | | 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)=39.873 E(kin)=43.846 temperature=2.520 | | Etotal =52.887 grad(E)=0.294 E(BOND)=39.379 E(ANGL)=32.316 | | E(DIHE)=11.484 E(IMPR)=16.727 E(VDW )=30.759 E(ELEC)=47.716 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=8.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6556.259 E(kin)=6572.436 temperature=377.816 | | Etotal =-13128.695 grad(E)=30.824 E(BOND)=2240.791 E(ANGL)=1834.190 | | E(DIHE)=2855.598 E(IMPR)=327.372 E(VDW )=547.164 E(ELEC)=-21048.133 | | E(HARM)=0.000 E(CDIH)=12.042 E(NCS )=0.000 E(NOE )=102.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=220.251 E(kin)=63.241 temperature=3.635 | | Etotal =181.570 grad(E)=0.373 E(BOND)=44.575 E(ANGL)=45.696 | | E(DIHE)=10.464 E(IMPR)=23.078 E(VDW )=51.917 E(ELEC)=140.627 | | E(HARM)=0.000 E(CDIH)=3.621 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 | ------------------------------------------------------------------------------- NBONDS: found 757762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6827.747 E(kin)=6573.375 temperature=377.870 | | Etotal =-13401.122 grad(E)=30.670 E(BOND)=2203.144 E(ANGL)=1853.134 | | E(DIHE)=2878.193 E(IMPR)=290.084 E(VDW )=619.239 E(ELEC)=-21341.878 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=89.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6794.375 E(kin)=6532.572 temperature=375.524 | | Etotal =-13326.947 grad(E)=30.600 E(BOND)=2215.681 E(ANGL)=1783.273 | | E(DIHE)=2876.570 E(IMPR)=311.747 E(VDW )=622.494 E(ELEC)=-21247.375 | | E(HARM)=0.000 E(CDIH)=12.480 E(NCS )=0.000 E(NOE )=98.184 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.321 E(kin)=52.444 temperature=3.015 | | Etotal =59.847 grad(E)=0.175 E(BOND)=42.184 E(ANGL)=40.041 | | E(DIHE)=6.412 E(IMPR)=9.879 E(VDW )=18.005 E(ELEC)=42.262 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=6.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6635.631 E(kin)=6559.148 temperature=377.052 | | Etotal =-13194.779 grad(E)=30.749 E(BOND)=2232.421 E(ANGL)=1817.218 | | E(DIHE)=2862.589 E(IMPR)=322.164 E(VDW )=572.274 E(ELEC)=-21114.547 | | E(HARM)=0.000 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=100.914 | | 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 150 steps ----------------------- | E(kin)+E(total)=212.969 E(kin)=62.739 temperature=3.607 | | Etotal =178.624 grad(E)=0.337 E(BOND)=45.364 E(ANGL)=50.026 | | E(DIHE)=13.581 E(IMPR)=21.020 E(VDW )=56.267 E(ELEC)=150.336 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=8.507 | | 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 759273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6935.012 E(kin)=6572.445 temperature=377.816 | | Etotal =-13507.457 grad(E)=30.329 E(BOND)=2249.833 E(ANGL)=1724.695 | | E(DIHE)=2888.181 E(IMPR)=288.649 E(VDW )=564.531 E(ELEC)=-21328.703 | | E(HARM)=0.000 E(CDIH)=11.390 E(NCS )=0.000 E(NOE )=93.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6895.865 E(kin)=6536.266 temperature=375.737 | | Etotal =-13432.130 grad(E)=30.484 E(BOND)=2208.740 E(ANGL)=1790.123 | | E(DIHE)=2891.054 E(IMPR)=311.037 E(VDW )=616.582 E(ELEC)=-21352.266 | | E(HARM)=0.000 E(CDIH)=11.645 E(NCS )=0.000 E(NOE )=90.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.737 E(kin)=54.562 temperature=3.136 | | Etotal =56.726 grad(E)=0.192 E(BOND)=30.273 E(ANGL)=30.497 | | E(DIHE)=7.776 E(IMPR)=13.661 E(VDW )=23.723 E(ELEC)=36.255 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=6.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6700.689 E(kin)=6553.427 temperature=376.723 | | Etotal =-13254.117 grad(E)=30.683 E(BOND)=2226.501 E(ANGL)=1810.444 | | E(DIHE)=2869.705 E(IMPR)=319.382 E(VDW )=583.351 E(ELEC)=-21173.977 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=98.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.682 E(kin)=61.600 temperature=3.541 | | Etotal =187.876 grad(E)=0.328 E(BOND)=43.332 E(ANGL)=47.404 | | E(DIHE)=17.475 E(IMPR)=20.032 E(VDW )=53.696 E(ELEC)=166.958 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=9.147 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.02397 0.03012 0.00971 ang. mom. [amu A/ps] :-150350.87207 162703.45339 -33372.07266 kin. ener. [Kcal/mol] : 0.54960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7379.366 E(kin)=6000.740 temperature=344.952 | | Etotal =-13380.105 grad(E)=30.279 E(BOND)=2215.757 E(ANGL)=1770.663 | | E(DIHE)=2888.181 E(IMPR)=404.109 E(VDW )=564.531 E(ELEC)=-21328.703 | | E(HARM)=0.000 E(CDIH)=11.390 E(NCS )=0.000 E(NOE )=93.966 | | 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 761577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7793.171 E(kin)=6124.604 temperature=352.072 | | Etotal =-13917.775 grad(E)=29.565 E(BOND)=2144.763 E(ANGL)=1713.955 | | E(DIHE)=2860.339 E(IMPR)=278.589 E(VDW )=587.897 E(ELEC)=-21617.082 | | E(HARM)=0.000 E(CDIH)=9.025 E(NCS )=0.000 E(NOE )=104.738 | | 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)=-7561.885 E(kin)=6141.730 temperature=353.057 | | Etotal =-13703.615 grad(E)=29.763 E(BOND)=2145.774 E(ANGL)=1687.900 | | E(DIHE)=2882.555 E(IMPR)=333.867 E(VDW )=617.334 E(ELEC)=-21480.573 | | E(HARM)=0.000 E(CDIH)=11.973 E(NCS )=0.000 E(NOE )=97.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.467 E(kin)=48.552 temperature=2.791 | | Etotal =134.613 grad(E)=0.230 E(BOND)=36.709 E(ANGL)=32.215 | | E(DIHE)=14.946 E(IMPR)=27.783 E(VDW )=33.358 E(ELEC)=93.960 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=6.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7840.818 E(kin)=6066.804 temperature=348.750 | | Etotal =-13907.622 grad(E)=29.511 E(BOND)=2165.458 E(ANGL)=1602.749 | | E(DIHE)=2873.001 E(IMPR)=304.707 E(VDW )=655.806 E(ELEC)=-21622.626 | | E(HARM)=0.000 E(CDIH)=18.663 E(NCS )=0.000 E(NOE )=94.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7831.747 E(kin)=6092.651 temperature=350.236 | | Etotal =-13924.399 grad(E)=29.418 E(BOND)=2111.142 E(ANGL)=1651.684 | | E(DIHE)=2877.247 E(IMPR)=289.719 E(VDW )=649.879 E(ELEC)=-21619.399 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=103.385 | | 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)=16.780 E(kin)=24.688 temperature=1.419 | | Etotal =26.676 grad(E)=0.136 E(BOND)=32.378 E(ANGL)=34.137 | | E(DIHE)=9.526 E(IMPR)=13.048 E(VDW )=27.602 E(ELEC)=32.965 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=6.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7696.816 E(kin)=6117.191 temperature=351.646 | | Etotal =-13814.007 grad(E)=29.591 E(BOND)=2128.458 E(ANGL)=1669.792 | | E(DIHE)=2879.901 E(IMPR)=311.793 E(VDW )=633.606 E(ELEC)=-21549.986 | | E(HARM)=0.000 E(CDIH)=11.959 E(NCS )=0.000 E(NOE )=100.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.011 E(kin)=45.668 temperature=2.625 | | Etotal =146.978 grad(E)=0.256 E(BOND)=38.701 E(ANGL)=37.809 | | E(DIHE)=12.810 E(IMPR)=30.957 E(VDW )=34.671 E(ELEC)=98.872 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=7.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7890.924 E(kin)=6115.507 temperature=351.549 | | Etotal =-14006.431 grad(E)=29.183 E(BOND)=2130.761 E(ANGL)=1634.980 | | E(DIHE)=2849.242 E(IMPR)=302.420 E(VDW )=668.317 E(ELEC)=-21698.811 | | E(HARM)=0.000 E(CDIH)=16.370 E(NCS )=0.000 E(NOE )=90.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7884.504 E(kin)=6095.244 temperature=350.385 | | Etotal =-13979.748 grad(E)=29.346 E(BOND)=2109.046 E(ANGL)=1667.796 | | E(DIHE)=2855.835 E(IMPR)=299.805 E(VDW )=645.729 E(ELEC)=-21670.743 | | E(HARM)=0.000 E(CDIH)=14.319 E(NCS )=0.000 E(NOE )=98.465 | | 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)=28.784 E(kin)=37.273 temperature=2.143 | | Etotal =42.442 grad(E)=0.248 E(BOND)=29.599 E(ANGL)=36.258 | | E(DIHE)=8.609 E(IMPR)=10.423 E(VDW )=22.266 E(ELEC)=24.145 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=10.553 | | 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)=-7759.379 E(kin)=6109.875 temperature=351.226 | | Etotal =-13869.254 grad(E)=29.509 E(BOND)=2121.987 E(ANGL)=1669.126 | | E(DIHE)=2871.879 E(IMPR)=307.797 E(VDW )=637.647 E(ELEC)=-21590.239 | | E(HARM)=0.000 E(CDIH)=12.746 E(NCS )=0.000 E(NOE )=99.802 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.661 E(kin)=44.277 temperature=2.545 | | Etotal =145.281 grad(E)=0.278 E(BOND)=37.071 E(ANGL)=37.311 | | E(DIHE)=16.211 E(IMPR)=26.590 E(VDW )=31.612 E(ELEC)=99.759 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=8.447 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7876.202 E(kin)=6061.697 temperature=348.456 | | Etotal =-13937.899 grad(E)=29.488 E(BOND)=2124.234 E(ANGL)=1712.165 | | E(DIHE)=2876.045 E(IMPR)=305.135 E(VDW )=758.562 E(ELEC)=-21809.887 | | E(HARM)=0.000 E(CDIH)=9.336 E(NCS )=0.000 E(NOE )=86.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7900.796 E(kin)=6086.314 temperature=349.871 | | Etotal =-13987.110 grad(E)=29.315 E(BOND)=2113.472 E(ANGL)=1669.187 | | E(DIHE)=2854.367 E(IMPR)=302.753 E(VDW )=679.747 E(ELEC)=-21719.773 | | E(HARM)=0.000 E(CDIH)=12.520 E(NCS )=0.000 E(NOE )=100.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.407 E(kin)=43.623 temperature=2.508 | | Etotal =53.565 grad(E)=0.290 E(BOND)=25.887 E(ANGL)=35.200 | | E(DIHE)=11.927 E(IMPR)=11.791 E(VDW )=37.125 E(ELEC)=48.663 | | E(HARM)=0.000 E(CDIH)=2.570 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 200 steps ----------------------------- | E(kin)+E(total)=-7794.733 E(kin)=6103.985 temperature=350.887 | | Etotal =-13898.718 grad(E)=29.461 E(BOND)=2119.858 E(ANGL)=1669.141 | | E(DIHE)=2867.501 E(IMPR)=306.536 E(VDW )=648.172 E(ELEC)=-21622.622 | | E(HARM)=0.000 E(CDIH)=12.689 E(NCS )=0.000 E(NOE )=100.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.302 E(kin)=45.279 temperature=2.603 | | Etotal =138.389 grad(E)=0.293 E(BOND)=34.812 E(ANGL)=36.794 | | E(DIHE)=17.035 E(IMPR)=23.871 E(VDW )=37.767 E(ELEC)=105.840 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=8.080 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00388 0.01735 -0.00648 ang. mom. [amu A/ps] : 45381.60313 64104.40180 69361.15602 kin. ener. [Kcal/mol] : 0.12484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8036.611 E(kin)=5765.238 temperature=331.414 | | Etotal =-13801.850 grad(E)=29.545 E(BOND)=2090.229 E(ANGL)=1760.166 | | E(DIHE)=2876.045 E(IMPR)=427.189 E(VDW )=758.562 E(ELEC)=-21809.887 | | E(HARM)=0.000 E(CDIH)=9.336 E(NCS )=0.000 E(NOE )=86.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8708.550 E(kin)=5667.701 temperature=325.807 | | Etotal =-14376.251 grad(E)=28.242 E(BOND)=2035.877 E(ANGL)=1575.137 | | E(DIHE)=2867.800 E(IMPR)=280.992 E(VDW )=645.586 E(ELEC)=-21905.012 | | E(HARM)=0.000 E(CDIH)=15.981 E(NCS )=0.000 E(NOE )=107.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8489.197 E(kin)=5734.101 temperature=329.624 | | Etotal =-14223.298 grad(E)=28.422 E(BOND)=2051.966 E(ANGL)=1587.057 | | E(DIHE)=2866.123 E(IMPR)=318.732 E(VDW )=663.674 E(ELEC)=-21829.456 | | E(HARM)=0.000 E(CDIH)=14.474 E(NCS )=0.000 E(NOE )=104.132 | | 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)=185.612 E(kin)=66.884 temperature=3.845 | | Etotal =144.052 grad(E)=0.516 E(BOND)=38.134 E(ANGL)=51.774 | | E(DIHE)=12.592 E(IMPR)=25.566 E(VDW )=32.534 E(ELEC)=49.009 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=8.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8820.165 E(kin)=5700.642 temperature=327.701 | | Etotal =-14520.806 grad(E)=27.355 E(BOND)=2041.020 E(ANGL)=1469.415 | | E(DIHE)=2860.687 E(IMPR)=296.183 E(VDW )=713.391 E(ELEC)=-22020.424 | | E(HARM)=0.000 E(CDIH)=14.327 E(NCS )=0.000 E(NOE )=104.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8779.810 E(kin)=5666.117 temperature=325.716 | | Etotal =-14445.927 grad(E)=28.081 E(BOND)=2029.160 E(ANGL)=1554.525 | | E(DIHE)=2854.619 E(IMPR)=304.980 E(VDW )=709.234 E(ELEC)=-22011.128 | | E(HARM)=0.000 E(CDIH)=12.784 E(NCS )=0.000 E(NOE )=99.899 | | 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)=29.639 E(kin)=54.985 temperature=3.161 | | Etotal =63.290 grad(E)=0.588 E(BOND)=32.523 E(ANGL)=50.109 | | E(DIHE)=6.950 E(IMPR)=11.479 E(VDW )=36.824 E(ELEC)=44.420 | | E(HARM)=0.000 E(CDIH)=3.301 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8634.504 E(kin)=5700.109 temperature=327.670 | | Etotal =-14334.613 grad(E)=28.251 E(BOND)=2040.563 E(ANGL)=1570.791 | | E(DIHE)=2860.371 E(IMPR)=311.856 E(VDW )=686.454 E(ELEC)=-21920.292 | | E(HARM)=0.000 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=102.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.924 E(kin)=70.028 temperature=4.026 | | Etotal =157.382 grad(E)=0.579 E(BOND)=37.229 E(ANGL)=53.481 | | E(DIHE)=11.684 E(IMPR)=20.975 E(VDW )=41.547 E(ELEC)=102.170 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=9.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8972.575 E(kin)=5720.585 temperature=328.847 | | Etotal =-14693.160 grad(E)=27.371 E(BOND)=2001.845 E(ANGL)=1506.027 | | E(DIHE)=2860.512 E(IMPR)=308.482 E(VDW )=851.269 E(ELEC)=-22326.495 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=97.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8876.341 E(kin)=5673.436 temperature=326.137 | | Etotal =-14549.777 grad(E)=27.967 E(BOND)=2010.879 E(ANGL)=1538.360 | | E(DIHE)=2862.312 E(IMPR)=282.546 E(VDW )=749.313 E(ELEC)=-22098.075 | | E(HARM)=0.000 E(CDIH)=11.408 E(NCS )=0.000 E(NOE )=93.479 | | 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)=66.952 E(kin)=50.828 temperature=2.922 | | Etotal =87.887 grad(E)=0.463 E(BOND)=32.289 E(ANGL)=46.216 | | E(DIHE)=9.148 E(IMPR)=11.947 E(VDW )=46.787 E(ELEC)=86.132 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=6.044 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8715.116 E(kin)=5691.218 temperature=327.159 | | Etotal =-14406.334 grad(E)=28.156 E(BOND)=2030.669 E(ANGL)=1559.981 | | E(DIHE)=2861.018 E(IMPR)=302.086 E(VDW )=707.407 E(ELEC)=-21979.553 | | E(HARM)=0.000 E(CDIH)=12.888 E(NCS )=0.000 E(NOE )=99.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.858 E(kin)=65.487 temperature=3.765 | | Etotal =171.393 grad(E)=0.559 E(BOND)=38.306 E(ANGL)=53.409 | | E(DIHE)=10.943 E(IMPR)=23.061 E(VDW )=52.522 E(ELEC)=128.280 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=9.641 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9068.668 E(kin)=5619.349 temperature=323.028 | | Etotal =-14688.017 grad(E)=27.755 E(BOND)=2047.758 E(ANGL)=1556.912 | | E(DIHE)=2849.352 E(IMPR)=305.067 E(VDW )=920.407 E(ELEC)=-22463.402 | | E(HARM)=0.000 E(CDIH)=9.442 E(NCS )=0.000 E(NOE )=86.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9057.383 E(kin)=5664.681 temperature=325.634 | | Etotal =-14722.064 grad(E)=27.745 E(BOND)=2001.691 E(ANGL)=1516.881 | | E(DIHE)=2852.196 E(IMPR)=296.974 E(VDW )=880.626 E(ELEC)=-22383.132 | | E(HARM)=0.000 E(CDIH)=12.246 E(NCS )=0.000 E(NOE )=100.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.178 E(kin)=46.132 temperature=2.652 | | Etotal =48.028 grad(E)=0.387 E(BOND)=24.534 E(ANGL)=38.827 | | E(DIHE)=3.346 E(IMPR)=12.594 E(VDW )=26.088 E(ELEC)=39.782 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=7.494 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8800.683 E(kin)=5684.584 temperature=326.778 | | Etotal =-14485.267 grad(E)=28.054 E(BOND)=2023.424 E(ANGL)=1549.206 | | E(DIHE)=2858.813 E(IMPR)=300.808 E(VDW )=750.712 E(ELEC)=-22080.448 | | E(HARM)=0.000 E(CDIH)=12.728 E(NCS )=0.000 E(NOE )=99.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=229.124 E(kin)=62.293 temperature=3.581 | | Etotal =203.222 grad(E)=0.551 E(BOND)=37.529 E(ANGL)=53.522 | | E(DIHE)=10.354 E(IMPR)=21.057 E(VDW )=88.685 E(ELEC)=208.031 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=9.169 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.03128 0.00765 -0.00781 ang. mom. [amu A/ps] :-111310.25706 -69205.79660 282343.52210 kin. ener. [Kcal/mol] : 0.38291 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9333.167 E(kin)=5222.515 temperature=300.216 | | Etotal =-14555.681 grad(E)=27.907 E(BOND)=2015.721 E(ANGL)=1601.843 | | E(DIHE)=2849.352 E(IMPR)=424.508 E(VDW )=920.407 E(ELEC)=-22463.402 | | E(HARM)=0.000 E(CDIH)=9.442 E(NCS )=0.000 E(NOE )=86.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9842.724 E(kin)=5237.436 temperature=301.074 | | Etotal =-15080.160 grad(E)=26.721 E(BOND)=1902.538 E(ANGL)=1463.511 | | E(DIHE)=2873.029 E(IMPR)=295.774 E(VDW )=859.340 E(ELEC)=-22588.152 | | E(HARM)=0.000 E(CDIH)=15.287 E(NCS )=0.000 E(NOE )=98.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9631.834 E(kin)=5280.843 temperature=303.569 | | Etotal =-14912.677 grad(E)=27.048 E(BOND)=1907.298 E(ANGL)=1472.221 | | E(DIHE)=2871.312 E(IMPR)=309.765 E(VDW )=871.287 E(ELEC)=-22451.328 | | E(HARM)=0.000 E(CDIH)=10.582 E(NCS )=0.000 E(NOE )=96.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.177 E(kin)=33.361 temperature=1.918 | | Etotal =126.665 grad(E)=0.247 E(BOND)=32.361 E(ANGL)=36.984 | | E(DIHE)=7.055 E(IMPR)=26.052 E(VDW )=25.025 E(ELEC)=63.555 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=6.155 | | 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 774162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9925.647 E(kin)=5274.234 temperature=303.189 | | Etotal =-15199.881 grad(E)=26.482 E(BOND)=1930.221 E(ANGL)=1376.699 | | E(DIHE)=2876.966 E(IMPR)=276.442 E(VDW )=892.259 E(ELEC)=-22674.378 | | E(HARM)=0.000 E(CDIH)=10.540 E(NCS )=0.000 E(NOE )=111.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9895.240 E(kin)=5229.920 temperature=300.641 | | Etotal =-15125.160 grad(E)=26.715 E(BOND)=1882.691 E(ANGL)=1419.996 | | E(DIHE)=2877.801 E(IMPR)=288.059 E(VDW )=876.824 E(ELEC)=-22580.678 | | E(HARM)=0.000 E(CDIH)=11.411 E(NCS )=0.000 E(NOE )=98.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.598 E(kin)=31.290 temperature=1.799 | | Etotal =38.324 grad(E)=0.170 E(BOND)=34.617 E(ANGL)=28.594 | | E(DIHE)=5.248 E(IMPR)=13.600 E(VDW )=21.474 E(ELEC)=33.419 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=7.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9763.537 E(kin)=5255.382 temperature=302.105 | | Etotal =-15018.918 grad(E)=26.881 E(BOND)=1894.995 E(ANGL)=1446.109 | | E(DIHE)=2874.557 E(IMPR)=298.912 E(VDW )=874.055 E(ELEC)=-22516.003 | | E(HARM)=0.000 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=97.460 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.121 E(kin)=41.162 temperature=2.366 | | Etotal =141.575 grad(E)=0.270 E(BOND)=35.695 E(ANGL)=42.126 | | E(DIHE)=7.013 E(IMPR)=23.444 E(VDW )=23.481 E(ELEC)=82.225 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9938.592 E(kin)=5279.663 temperature=303.501 | | Etotal =-15218.255 grad(E)=26.425 E(BOND)=1876.783 E(ANGL)=1422.213 | | E(DIHE)=2859.132 E(IMPR)=271.551 E(VDW )=900.544 E(ELEC)=-22665.588 | | E(HARM)=0.000 E(CDIH)=11.998 E(NCS )=0.000 E(NOE )=105.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9942.288 E(kin)=5220.246 temperature=300.085 | | Etotal =-15162.534 grad(E)=26.628 E(BOND)=1875.456 E(ANGL)=1451.568 | | E(DIHE)=2861.354 E(IMPR)=291.910 E(VDW )=868.669 E(ELEC)=-22618.627 | | E(HARM)=0.000 E(CDIH)=11.169 E(NCS )=0.000 E(NOE )=95.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.656 E(kin)=44.245 temperature=2.543 | | Etotal =46.089 grad(E)=0.278 E(BOND)=29.305 E(ANGL)=32.784 | | E(DIHE)=10.220 E(IMPR)=10.441 E(VDW )=17.846 E(ELEC)=26.954 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=8.026 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9823.121 E(kin)=5243.670 temperature=301.432 | | Etotal =-15066.790 grad(E)=26.797 E(BOND)=1888.482 E(ANGL)=1447.929 | | E(DIHE)=2870.156 E(IMPR)=296.578 E(VDW )=872.260 E(ELEC)=-22550.211 | | E(HARM)=0.000 E(CDIH)=11.054 E(NCS )=0.000 E(NOE )=96.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.511 E(kin)=45.348 temperature=2.607 | | Etotal =136.579 grad(E)=0.297 E(BOND)=34.936 E(ANGL)=39.344 | | E(DIHE)=10.312 E(IMPR)=20.338 E(VDW )=21.913 E(ELEC)=84.201 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=7.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10035.446 E(kin)=5197.867 temperature=298.799 | | Etotal =-15233.312 grad(E)=26.889 E(BOND)=1903.173 E(ANGL)=1436.283 | | E(DIHE)=2883.588 E(IMPR)=296.641 E(VDW )=983.092 E(ELEC)=-22832.617 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=87.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9990.631 E(kin)=5230.381 temperature=300.668 | | Etotal =-15221.012 grad(E)=26.573 E(BOND)=1880.104 E(ANGL)=1432.265 | | E(DIHE)=2866.441 E(IMPR)=289.885 E(VDW )=961.434 E(ELEC)=-22766.097 | | E(HARM)=0.000 E(CDIH)=12.089 E(NCS )=0.000 E(NOE )=102.867 | | 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)=26.014 E(kin)=29.764 temperature=1.711 | | Etotal =40.250 grad(E)=0.274 E(BOND)=23.250 E(ANGL)=25.273 | | E(DIHE)=11.591 E(IMPR)=13.904 E(VDW )=17.587 E(ELEC)=50.380 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=8.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9864.998 E(kin)=5240.347 temperature=301.241 | | Etotal =-15105.346 grad(E)=26.741 E(BOND)=1886.387 E(ANGL)=1444.013 | | E(DIHE)=2869.227 E(IMPR)=294.905 E(VDW )=894.553 E(ELEC)=-22604.182 | | E(HARM)=0.000 E(CDIH)=11.313 E(NCS )=0.000 E(NOE )=98.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.097 E(kin)=42.390 temperature=2.437 | | Etotal =137.314 grad(E)=0.307 E(BOND)=32.614 E(ANGL)=36.968 | | E(DIHE)=10.767 E(IMPR)=19.156 E(VDW )=43.914 E(ELEC)=121.205 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=7.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : -0.03469 0.03841 -0.00589 ang. mom. [amu A/ps] : 75363.13564-193128.86108-189543.65446 kin. ener. [Kcal/mol] : 0.94612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10298.014 E(kin)=4822.537 temperature=277.223 | | Etotal =-15120.551 grad(E)=27.147 E(BOND)=1873.352 E(ANGL)=1478.320 | | E(DIHE)=2883.588 E(IMPR)=397.187 E(VDW )=983.092 E(ELEC)=-22832.617 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=87.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10877.981 E(kin)=4824.043 temperature=277.310 | | Etotal =-15702.024 grad(E)=25.889 E(BOND)=1819.807 E(ANGL)=1343.512 | | E(DIHE)=2851.736 E(IMPR)=262.469 E(VDW )=902.121 E(ELEC)=-22993.876 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=102.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10682.930 E(kin)=4854.532 temperature=279.062 | | Etotal =-15537.462 grad(E)=26.330 E(BOND)=1829.164 E(ANGL)=1363.728 | | E(DIHE)=2867.794 E(IMPR)=293.724 E(VDW )=919.142 E(ELEC)=-22926.379 | | E(HARM)=0.000 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=104.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.706 E(kin)=52.535 temperature=3.020 | | Etotal =137.189 grad(E)=0.288 E(BOND)=42.739 E(ANGL)=31.031 | | E(DIHE)=10.199 E(IMPR)=21.704 E(VDW )=31.419 E(ELEC)=45.318 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=8.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11004.273 E(kin)=4818.209 temperature=276.974 | | Etotal =-15822.482 grad(E)=25.700 E(BOND)=1873.854 E(ANGL)=1302.969 | | E(DIHE)=2855.773 E(IMPR)=259.466 E(VDW )=1077.974 E(ELEC)=-23298.312 | | E(HARM)=0.000 E(CDIH)=9.625 E(NCS )=0.000 E(NOE )=96.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10946.019 E(kin)=4798.943 temperature=275.867 | | Etotal =-15744.962 grad(E)=25.991 E(BOND)=1805.126 E(ANGL)=1345.815 | | E(DIHE)=2857.141 E(IMPR)=269.411 E(VDW )=994.261 E(ELEC)=-23123.612 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=95.346 | | 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)=31.878 E(kin)=28.206 temperature=1.621 | | Etotal =41.410 grad(E)=0.224 E(BOND)=32.220 E(ANGL)=25.695 | | E(DIHE)=6.572 E(IMPR)=13.292 E(VDW )=33.907 E(ELEC)=77.695 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=6.865 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10814.475 E(kin)=4826.737 temperature=277.465 | | Etotal =-15641.212 grad(E)=26.161 E(BOND)=1817.145 E(ANGL)=1354.772 | | E(DIHE)=2862.468 E(IMPR)=281.567 E(VDW )=956.701 E(ELEC)=-23024.996 | | E(HARM)=0.000 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=100.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.860 E(kin)=50.500 temperature=2.903 | | Etotal =145.024 grad(E)=0.308 E(BOND)=39.709 E(ANGL)=29.863 | | E(DIHE)=10.098 E(IMPR)=21.718 E(VDW )=49.791 E(ELEC)=117.347 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=8.995 | | 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 782041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10993.784 E(kin)=4754.541 temperature=273.314 | | Etotal =-15748.325 grad(E)=25.879 E(BOND)=1817.146 E(ANGL)=1394.678 | | E(DIHE)=2862.541 E(IMPR)=288.664 E(VDW )=1048.725 E(ELEC)=-23260.517 | | E(HARM)=0.000 E(CDIH)=11.069 E(NCS )=0.000 E(NOE )=89.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11004.377 E(kin)=4780.886 temperature=274.829 | | Etotal =-15785.263 grad(E)=25.922 E(BOND)=1800.249 E(ANGL)=1344.441 | | E(DIHE)=2851.312 E(IMPR)=265.487 E(VDW )=1059.400 E(ELEC)=-23211.638 | | E(HARM)=0.000 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=96.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.783 E(kin)=28.824 temperature=1.657 | | Etotal =31.215 grad(E)=0.280 E(BOND)=35.085 E(ANGL)=34.314 | | E(DIHE)=5.992 E(IMPR)=11.881 E(VDW )=27.037 E(ELEC)=38.985 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=6.671 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10877.775 E(kin)=4811.454 temperature=276.586 | | Etotal =-15689.229 grad(E)=26.081 E(BOND)=1811.513 E(ANGL)=1351.328 | | E(DIHE)=2858.749 E(IMPR)=276.207 E(VDW )=990.934 E(ELEC)=-23087.210 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=98.696 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.444 E(kin)=49.440 temperature=2.842 | | Etotal =137.686 grad(E)=0.320 E(BOND)=39.051 E(ANGL)=31.792 | | E(DIHE)=10.373 E(IMPR)=20.468 E(VDW )=65.117 E(ELEC)=132.015 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=8.497 | | 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 782852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11001.637 E(kin)=4805.684 temperature=276.254 | | Etotal =-15807.321 grad(E)=26.056 E(BOND)=1806.641 E(ANGL)=1356.710 | | E(DIHE)=2860.585 E(IMPR)=300.649 E(VDW )=979.171 E(ELEC)=-23229.523 | | E(HARM)=0.000 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=108.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10980.319 E(kin)=4787.171 temperature=275.190 | | Etotal =-15767.490 grad(E)=25.958 E(BOND)=1806.643 E(ANGL)=1353.551 | | E(DIHE)=2865.014 E(IMPR)=281.356 E(VDW )=1042.374 E(ELEC)=-23222.857 | | E(HARM)=0.000 E(CDIH)=9.966 E(NCS )=0.000 E(NOE )=96.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.287 E(kin)=30.356 temperature=1.745 | | Etotal =33.574 grad(E)=0.266 E(BOND)=30.697 E(ANGL)=29.657 | | E(DIHE)=5.109 E(IMPR)=20.619 E(VDW )=21.775 E(ELEC)=29.497 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10903.411 E(kin)=4805.383 temperature=276.237 | | Etotal =-15708.794 grad(E)=26.051 E(BOND)=1810.295 E(ANGL)=1351.884 | | E(DIHE)=2860.315 E(IMPR)=277.494 E(VDW )=1003.794 E(ELEC)=-23121.122 | | E(HARM)=0.000 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=98.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.753 E(kin)=46.628 temperature=2.680 | | Etotal =125.093 grad(E)=0.312 E(BOND)=37.199 E(ANGL)=31.287 | | E(DIHE)=9.725 E(IMPR)=20.627 E(VDW )=61.602 E(ELEC)=129.378 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=7.728 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : -0.08936 0.00277 0.00867 ang. mom. [amu A/ps] : -39890.69270 130793.70994 100000.96293 kin. ener. [Kcal/mol] : 2.81369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11391.920 E(kin)=4301.722 temperature=247.284 | | Etotal =-15693.642 grad(E)=26.466 E(BOND)=1781.006 E(ANGL)=1396.947 | | E(DIHE)=2860.585 E(IMPR)=399.725 E(VDW )=979.171 E(ELEC)=-23229.523 | | E(HARM)=0.000 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=108.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11868.540 E(kin)=4339.333 temperature=249.446 | | Etotal =-16207.873 grad(E)=25.364 E(BOND)=1717.280 E(ANGL)=1291.046 | | E(DIHE)=2856.725 E(IMPR)=276.236 E(VDW )=1006.442 E(ELEC)=-23458.381 | | E(HARM)=0.000 E(CDIH)=10.863 E(NCS )=0.000 E(NOE )=91.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11678.985 E(kin)=4407.891 temperature=253.387 | | Etotal =-16086.876 grad(E)=25.245 E(BOND)=1731.205 E(ANGL)=1270.257 | | E(DIHE)=2863.395 E(IMPR)=281.127 E(VDW )=961.477 E(ELEC)=-23301.527 | | E(HARM)=0.000 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=96.880 | | 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)=145.393 E(kin)=41.595 temperature=2.391 | | Etotal =129.412 grad(E)=0.419 E(BOND)=30.090 E(ANGL)=39.208 | | E(DIHE)=7.260 E(IMPR)=22.905 E(VDW )=19.310 E(ELEC)=85.889 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=3.735 | | 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 784900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12002.317 E(kin)=4391.779 temperature=252.461 | | Etotal =-16394.096 grad(E)=24.367 E(BOND)=1701.426 E(ANGL)=1192.493 | | E(DIHE)=2866.751 E(IMPR)=260.834 E(VDW )=1067.959 E(ELEC)=-23602.324 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=108.517 | | 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)=-11951.613 E(kin)=4365.006 temperature=250.922 | | Etotal =-16316.619 grad(E)=24.849 E(BOND)=1701.523 E(ANGL)=1238.362 | | E(DIHE)=2851.121 E(IMPR)=260.917 E(VDW )=1035.010 E(ELEC)=-23509.583 | | E(HARM)=0.000 E(CDIH)=11.086 E(NCS )=0.000 E(NOE )=94.943 | | 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)=31.417 E(kin)=34.974 temperature=2.010 | | Etotal =43.761 grad(E)=0.389 E(BOND)=32.103 E(ANGL)=31.886 | | E(DIHE)=8.093 E(IMPR)=12.320 E(VDW )=23.035 E(ELEC)=54.863 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=6.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11815.299 E(kin)=4386.449 temperature=252.155 | | Etotal =-16201.747 grad(E)=25.047 E(BOND)=1716.364 E(ANGL)=1254.310 | | E(DIHE)=2857.258 E(IMPR)=271.022 E(VDW )=998.243 E(ELEC)=-23405.555 | | E(HARM)=0.000 E(CDIH)=10.699 E(NCS )=0.000 E(NOE )=95.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.176 E(kin)=44.005 temperature=2.530 | | Etotal =150.089 grad(E)=0.450 E(BOND)=34.472 E(ANGL)=39.131 | | E(DIHE)=9.837 E(IMPR)=20.984 E(VDW )=42.468 E(ELEC)=126.551 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=5.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12055.604 E(kin)=4371.223 temperature=251.279 | | Etotal =-16426.827 grad(E)=24.665 E(BOND)=1701.440 E(ANGL)=1212.686 | | E(DIHE)=2870.131 E(IMPR)=244.538 E(VDW )=1041.729 E(ELEC)=-23594.513 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=91.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12047.904 E(kin)=4355.527 temperature=250.377 | | Etotal =-16403.431 grad(E)=24.753 E(BOND)=1701.074 E(ANGL)=1225.619 | | E(DIHE)=2862.036 E(IMPR)=251.246 E(VDW )=1078.070 E(ELEC)=-23629.789 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=96.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.548 E(kin)=29.587 temperature=1.701 | | Etotal =34.254 grad(E)=0.272 E(BOND)=37.688 E(ANGL)=26.700 | | E(DIHE)=6.424 E(IMPR)=12.665 E(VDW )=17.137 E(ELEC)=42.196 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=8.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11892.834 E(kin)=4376.141 temperature=251.562 | | Etotal =-16268.975 grad(E)=24.949 E(BOND)=1711.267 E(ANGL)=1244.746 | | E(DIHE)=2858.851 E(IMPR)=264.430 E(VDW )=1024.852 E(ELEC)=-23480.300 | | E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=96.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.805 E(kin)=42.370 temperature=2.436 | | Etotal =156.359 grad(E)=0.423 E(BOND)=36.299 E(ANGL)=37.966 | | E(DIHE)=9.129 E(IMPR)=20.831 E(VDW )=52.118 E(ELEC)=149.813 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=6.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12071.426 E(kin)=4343.575 temperature=249.690 | | Etotal =-16415.002 grad(E)=24.807 E(BOND)=1673.274 E(ANGL)=1254.935 | | E(DIHE)=2876.381 E(IMPR)=261.946 E(VDW )=1047.011 E(ELEC)=-23629.870 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=92.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12094.462 E(kin)=4350.983 temperature=250.116 | | Etotal =-16445.445 grad(E)=24.682 E(BOND)=1691.790 E(ANGL)=1229.231 | | E(DIHE)=2869.097 E(IMPR)=254.358 E(VDW )=1017.521 E(ELEC)=-23615.408 | | E(HARM)=0.000 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=98.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.378 E(kin)=25.678 temperature=1.476 | | Etotal =27.630 grad(E)=0.128 E(BOND)=28.791 E(ANGL)=16.260 | | E(DIHE)=5.181 E(IMPR)=8.082 E(VDW )=18.560 E(ELEC)=27.938 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=3.542 | | 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)=-11943.241 E(kin)=4369.852 temperature=251.201 | | Etotal =-16313.093 grad(E)=24.882 E(BOND)=1706.398 E(ANGL)=1240.868 | | E(DIHE)=2861.413 E(IMPR)=261.912 E(VDW )=1023.019 E(ELEC)=-23514.077 | | E(HARM)=0.000 E(CDIH)=10.690 E(NCS )=0.000 E(NOE )=96.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.004 E(kin)=40.373 temperature=2.321 | | Etotal =156.096 grad(E)=0.389 E(BOND)=35.589 E(ANGL)=34.529 | | E(DIHE)=9.429 E(IMPR)=18.995 E(VDW )=46.189 E(ELEC)=143.006 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=6.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : -0.01698 0.00654 0.00138 ang. mom. [amu A/ps] : -27898.83347-173891.19672 652.40290 kin. ener. [Kcal/mol] : 0.11610 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12462.347 E(kin)=3851.967 temperature=221.430 | | Etotal =-16314.314 grad(E)=25.381 E(BOND)=1646.403 E(ANGL)=1295.758 | | E(DIHE)=2876.381 E(IMPR)=348.682 E(VDW )=1047.011 E(ELEC)=-23629.870 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=92.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12940.907 E(kin)=3906.872 temperature=224.586 | | Etotal =-16847.779 grad(E)=24.005 E(BOND)=1590.051 E(ANGL)=1110.393 | | E(DIHE)=2864.662 E(IMPR)=265.822 E(VDW )=1097.809 E(ELEC)=-23881.348 | | E(HARM)=0.000 E(CDIH)=9.652 E(NCS )=0.000 E(NOE )=95.180 | | 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)=-12766.631 E(kin)=3972.801 temperature=228.376 | | Etotal =-16739.431 grad(E)=24.178 E(BOND)=1617.279 E(ANGL)=1158.564 | | E(DIHE)=2866.909 E(IMPR)=260.038 E(VDW )=1019.447 E(ELEC)=-23769.256 | | E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=98.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.110 E(kin)=44.687 temperature=2.569 | | Etotal =131.579 grad(E)=0.375 E(BOND)=30.276 E(ANGL)=34.543 | | E(DIHE)=6.522 E(IMPR)=13.829 E(VDW )=37.249 E(ELEC)=102.751 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=4.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13046.002 E(kin)=3928.099 temperature=225.806 | | Etotal =-16974.102 grad(E)=23.456 E(BOND)=1620.542 E(ANGL)=1094.581 | | E(DIHE)=2853.986 E(IMPR)=253.972 E(VDW )=1051.927 E(ELEC)=-23959.474 | | E(HARM)=0.000 E(CDIH)=11.178 E(NCS )=0.000 E(NOE )=99.185 | | 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)=-12983.971 E(kin)=3926.664 temperature=225.724 | | Etotal =-16910.635 grad(E)=23.843 E(BOND)=1602.200 E(ANGL)=1121.494 | | E(DIHE)=2863.044 E(IMPR)=249.701 E(VDW )=1112.732 E(ELEC)=-23970.579 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=99.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.449 E(kin)=28.870 temperature=1.660 | | Etotal =41.696 grad(E)=0.237 E(BOND)=27.968 E(ANGL)=17.273 | | E(DIHE)=5.696 E(IMPR)=10.616 E(VDW )=33.125 E(ELEC)=30.294 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=5.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12875.301 E(kin)=3949.732 temperature=227.050 | | Etotal =-16825.033 grad(E)=24.010 E(BOND)=1609.739 E(ANGL)=1140.029 | | E(DIHE)=2864.976 E(IMPR)=254.869 E(VDW )=1066.090 E(ELEC)=-23869.917 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=99.334 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.295 E(kin)=44.129 temperature=2.537 | | Etotal =129.821 grad(E)=0.356 E(BOND)=30.104 E(ANGL)=33.005 | | E(DIHE)=6.421 E(IMPR)=13.367 E(VDW )=58.463 E(ELEC)=125.978 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=4.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13053.627 E(kin)=3931.688 temperature=226.013 | | Etotal =-16985.315 grad(E)=23.796 E(BOND)=1620.931 E(ANGL)=1128.017 | | E(DIHE)=2856.921 E(IMPR)=258.234 E(VDW )=1138.495 E(ELEC)=-24097.337 | | E(HARM)=0.000 E(CDIH)=12.518 E(NCS )=0.000 E(NOE )=96.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13063.159 E(kin)=3915.816 temperature=225.100 | | Etotal =-16978.975 grad(E)=23.678 E(BOND)=1600.013 E(ANGL)=1120.057 | | E(DIHE)=2853.214 E(IMPR)=245.565 E(VDW )=1106.595 E(ELEC)=-24012.148 | | E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=98.312 | | 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)=17.192 E(kin)=20.993 temperature=1.207 | | Etotal =24.799 grad(E)=0.161 E(BOND)=22.507 E(ANGL)=23.053 | | E(DIHE)=6.901 E(IMPR)=10.259 E(VDW )=29.215 E(ELEC)=32.731 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=8.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12937.920 E(kin)=3938.427 temperature=226.400 | | Etotal =-16876.347 grad(E)=23.900 E(BOND)=1606.497 E(ANGL)=1133.372 | | E(DIHE)=2861.055 E(IMPR)=251.768 E(VDW )=1079.591 E(ELEC)=-23917.328 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=98.993 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.648 E(kin)=41.240 temperature=2.371 | | Etotal =129.255 grad(E)=0.343 E(BOND)=28.179 E(ANGL)=31.496 | | E(DIHE)=8.608 E(IMPR)=13.170 E(VDW )=54.109 E(ELEC)=124.229 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=6.408 | | 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 794439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13126.121 E(kin)=3893.126 temperature=223.796 | | Etotal =-17019.247 grad(E)=23.646 E(BOND)=1606.674 E(ANGL)=1141.949 | | E(DIHE)=2853.953 E(IMPR)=236.651 E(VDW )=1163.483 E(ELEC)=-24133.643 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=102.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13116.347 E(kin)=3922.110 temperature=225.462 | | Etotal =-17038.457 grad(E)=23.615 E(BOND)=1598.540 E(ANGL)=1118.497 | | E(DIHE)=2851.432 E(IMPR)=247.831 E(VDW )=1178.407 E(ELEC)=-24142.497 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=99.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.932 E(kin)=20.505 temperature=1.179 | | Etotal =26.111 grad(E)=0.140 E(BOND)=23.342 E(ANGL)=13.931 | | E(DIHE)=9.214 E(IMPR)=10.534 E(VDW )=23.357 E(ELEC)=33.343 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=8.025 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12982.527 E(kin)=3934.348 temperature=226.166 | | Etotal =-16916.875 grad(E)=23.829 E(BOND)=1604.508 E(ANGL)=1129.653 | | E(DIHE)=2858.649 E(IMPR)=250.784 E(VDW )=1104.295 E(ELEC)=-23973.620 | | E(HARM)=0.000 E(CDIH)=9.731 E(NCS )=0.000 E(NOE )=99.124 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.994 E(kin)=37.823 temperature=2.174 | | Etotal =132.771 grad(E)=0.329 E(BOND)=27.270 E(ANGL)=28.879 | | E(DIHE)=9.704 E(IMPR)=12.678 E(VDW )=64.522 E(ELEC)=146.148 | | E(HARM)=0.000 E(CDIH)=2.347 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.01078 0.00889 0.00926 ang. mom. [amu A/ps] :-135497.55684 125229.16673 187475.65970 kin. ener. [Kcal/mol] : 0.09802 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13520.079 E(kin)=3466.963 temperature=199.298 | | Etotal =-16987.042 grad(E)=23.771 E(BOND)=1582.713 E(ANGL)=1179.878 | | E(DIHE)=2853.953 E(IMPR)=254.888 E(VDW )=1163.483 E(ELEC)=-24133.643 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=102.832 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13944.203 E(kin)=3525.289 temperature=202.651 | | Etotal =-17469.492 grad(E)=22.366 E(BOND)=1512.906 E(ANGL)=1031.331 | | E(DIHE)=2854.046 E(IMPR)=210.366 E(VDW )=1174.378 E(ELEC)=-24353.617 | | E(HARM)=0.000 E(CDIH)=8.913 E(NCS )=0.000 E(NOE )=92.186 | | 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)=-13782.772 E(kin)=3531.557 temperature=203.011 | | Etotal =-17314.329 grad(E)=22.711 E(BOND)=1523.717 E(ANGL)=1056.248 | | E(DIHE)=2849.830 E(IMPR)=218.718 E(VDW )=1175.550 E(ELEC)=-24238.997 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=92.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.435 E(kin)=35.836 temperature=2.060 | | Etotal =114.172 grad(E)=0.299 E(BOND)=26.064 E(ANGL)=34.121 | | E(DIHE)=6.432 E(IMPR)=10.244 E(VDW )=18.174 E(ELEC)=84.543 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=4.381 | | 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 797012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14028.706 E(kin)=3471.450 temperature=199.556 | | Etotal =-17500.155 grad(E)=22.081 E(BOND)=1515.154 E(ANGL)=994.167 | | E(DIHE)=2853.858 E(IMPR)=227.217 E(VDW )=1173.188 E(ELEC)=-24373.254 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=97.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14030.168 E(kin)=3487.417 temperature=200.474 | | Etotal =-17517.584 grad(E)=22.324 E(BOND)=1496.608 E(ANGL)=1005.302 | | E(DIHE)=2847.092 E(IMPR)=222.304 E(VDW )=1167.335 E(ELEC)=-24361.974 | | E(HARM)=0.000 E(CDIH)=8.040 E(NCS )=0.000 E(NOE )=97.709 | | 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)=27.770 E(kin)=30.907 temperature=1.777 | | Etotal =29.716 grad(E)=0.262 E(BOND)=22.182 E(ANGL)=24.515 | | E(DIHE)=6.061 E(IMPR)=6.818 E(VDW )=27.672 E(ELEC)=34.253 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=4.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13906.470 E(kin)=3509.487 temperature=201.743 | | Etotal =-17415.957 grad(E)=22.517 E(BOND)=1510.162 E(ANGL)=1030.775 | | E(DIHE)=2848.461 E(IMPR)=220.511 E(VDW )=1171.443 E(ELEC)=-24300.486 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=95.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.963 E(kin)=40.085 temperature=2.304 | | Etotal =131.481 grad(E)=0.342 E(BOND)=27.738 E(ANGL)=39.134 | | E(DIHE)=6.398 E(IMPR)=8.884 E(VDW )=23.767 E(ELEC)=89.114 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=5.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14099.088 E(kin)=3502.499 temperature=201.341 | | Etotal =-17601.588 grad(E)=21.948 E(BOND)=1494.156 E(ANGL)=976.808 | | E(DIHE)=2851.281 E(IMPR)=216.624 E(VDW )=1196.022 E(ELEC)=-24427.001 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=84.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14078.769 E(kin)=3488.723 temperature=200.549 | | Etotal =-17567.492 grad(E)=22.253 E(BOND)=1489.353 E(ANGL)=995.549 | | E(DIHE)=2854.711 E(IMPR)=219.972 E(VDW )=1164.625 E(ELEC)=-24396.960 | | E(HARM)=0.000 E(CDIH)=9.298 E(NCS )=0.000 E(NOE )=95.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.914 E(kin)=25.792 temperature=1.483 | | Etotal =33.750 grad(E)=0.272 E(BOND)=27.092 E(ANGL)=23.013 | | E(DIHE)=6.307 E(IMPR)=7.026 E(VDW )=13.728 E(ELEC)=32.772 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13963.903 E(kin)=3502.565 temperature=201.345 | | Etotal =-17466.468 grad(E)=22.429 E(BOND)=1503.226 E(ANGL)=1019.033 | | E(DIHE)=2850.544 E(IMPR)=220.331 E(VDW )=1169.170 E(ELEC)=-24332.644 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=95.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.025 E(kin)=37.266 temperature=2.142 | | Etotal =130.413 grad(E)=0.343 E(BOND)=29.220 E(ANGL)=38.383 | | E(DIHE)=7.016 E(IMPR)=8.315 E(VDW )=21.207 E(ELEC)=87.866 | | E(HARM)=0.000 E(CDIH)=2.073 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 | ------------------------------------------------------------------------------- NBONDS: found 799892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14090.557 E(kin)=3472.374 temperature=199.609 | | Etotal =-17562.931 grad(E)=22.373 E(BOND)=1528.155 E(ANGL)=1037.831 | | E(DIHE)=2849.388 E(IMPR)=228.794 E(VDW )=1228.913 E(ELEC)=-24548.838 | | E(HARM)=0.000 E(CDIH)=11.112 E(NCS )=0.000 E(NOE )=101.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14099.464 E(kin)=3478.732 temperature=199.975 | | Etotal =-17578.196 grad(E)=22.171 E(BOND)=1488.208 E(ANGL)=1014.275 | | E(DIHE)=2857.533 E(IMPR)=220.628 E(VDW )=1226.458 E(ELEC)=-24491.591 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=98.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.822 E(kin)=22.610 temperature=1.300 | | Etotal =23.234 grad(E)=0.215 E(BOND)=20.903 E(ANGL)=22.273 | | E(DIHE)=5.102 E(IMPR)=8.501 E(VDW )=29.345 E(ELEC)=46.171 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13997.793 E(kin)=3496.607 temperature=201.002 | | Etotal =-17494.400 grad(E)=22.364 E(BOND)=1499.471 E(ANGL)=1017.843 | | E(DIHE)=2852.292 E(IMPR)=220.405 E(VDW )=1183.492 E(ELEC)=-24372.380 | | E(HARM)=0.000 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=96.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.191 E(kin)=35.720 temperature=2.053 | | Etotal =123.414 grad(E)=0.335 E(BOND)=28.141 E(ANGL)=35.117 | | E(DIHE)=7.252 E(IMPR)=8.363 E(VDW )=34.175 E(ELEC)=105.168 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=5.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00581 0.00545 -0.00036 ang. mom. [amu A/ps] : 8954.36301 223505.69301 109849.16422 kin. ener. [Kcal/mol] : 0.02215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14524.139 E(kin)=3015.122 temperature=173.324 | | Etotal =-17539.261 grad(E)=22.442 E(BOND)=1506.609 E(ANGL)=1073.384 | | E(DIHE)=2849.388 E(IMPR)=238.457 E(VDW )=1228.913 E(ELEC)=-24548.838 | | E(HARM)=0.000 E(CDIH)=11.112 E(NCS )=0.000 E(NOE )=101.715 | | 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 801383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14979.889 E(kin)=3084.919 temperature=177.336 | | Etotal =-18064.809 grad(E)=21.029 E(BOND)=1396.672 E(ANGL)=901.942 | | E(DIHE)=2845.407 E(IMPR)=218.230 E(VDW )=1226.427 E(ELEC)=-24747.132 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=82.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14798.043 E(kin)=3100.950 temperature=178.258 | | Etotal =-17898.994 grad(E)=21.387 E(BOND)=1418.868 E(ANGL)=962.650 | | E(DIHE)=2852.705 E(IMPR)=206.476 E(VDW )=1219.028 E(ELEC)=-24659.831 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=93.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.964 E(kin)=36.571 temperature=2.102 | | Etotal =130.901 grad(E)=0.347 E(BOND)=38.614 E(ANGL)=37.668 | | E(DIHE)=5.257 E(IMPR)=11.331 E(VDW )=9.401 E(ELEC)=78.163 | | E(HARM)=0.000 E(CDIH)=1.584 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 | ------------------------------------------------------------------------------- NBONDS: found 801407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15078.937 E(kin)=3040.941 temperature=174.808 | | Etotal =-18119.878 grad(E)=20.718 E(BOND)=1393.877 E(ANGL)=918.079 | | E(DIHE)=2851.115 E(IMPR)=195.103 E(VDW )=1260.690 E(ELEC)=-24835.724 | | E(HARM)=0.000 E(CDIH)=10.795 E(NCS )=0.000 E(NOE )=86.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15030.199 E(kin)=3054.617 temperature=175.594 | | Etotal =-18084.816 grad(E)=21.015 E(BOND)=1396.291 E(ANGL)=921.726 | | E(DIHE)=2847.805 E(IMPR)=198.266 E(VDW )=1261.487 E(ELEC)=-24813.039 | | E(HARM)=0.000 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=93.242 | | 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)=34.191 E(kin)=18.756 temperature=1.078 | | Etotal =38.097 grad(E)=0.174 E(BOND)=37.278 E(ANGL)=23.938 | | E(DIHE)=5.849 E(IMPR)=7.766 E(VDW )=24.727 E(ELEC)=38.278 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=6.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14914.121 E(kin)=3077.784 temperature=176.926 | | Etotal =-17991.905 grad(E)=21.201 E(BOND)=1407.580 E(ANGL)=942.188 | | E(DIHE)=2850.255 E(IMPR)=202.371 E(VDW )=1240.257 E(ELEC)=-24736.435 | | E(HARM)=0.000 E(CDIH)=8.392 E(NCS )=0.000 E(NOE )=93.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.663 E(kin)=37.166 temperature=2.136 | | Etotal =133.887 grad(E)=0.332 E(BOND)=39.595 E(ANGL)=37.612 | | E(DIHE)=6.077 E(IMPR)=10.545 E(VDW )=28.295 E(ELEC)=98.263 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=5.352 | | 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 801960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15107.647 E(kin)=3027.087 temperature=174.012 | | Etotal =-18134.734 grad(E)=21.121 E(BOND)=1392.080 E(ANGL)=916.310 | | E(DIHE)=2843.971 E(IMPR)=212.880 E(VDW )=1316.992 E(ELEC)=-24915.210 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=88.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15102.145 E(kin)=3048.401 temperature=175.237 | | Etotal =-18150.546 grad(E)=20.886 E(BOND)=1389.716 E(ANGL)=911.600 | | E(DIHE)=2841.336 E(IMPR)=199.801 E(VDW )=1319.781 E(ELEC)=-24913.771 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=94.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.548 E(kin)=18.382 temperature=1.057 | | Etotal =21.654 grad(E)=0.184 E(BOND)=30.943 E(ANGL)=21.170 | | E(DIHE)=9.116 E(IMPR)=9.396 E(VDW )=15.231 E(ELEC)=38.078 | | E(HARM)=0.000 E(CDIH)=1.363 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)=-14976.796 E(kin)=3067.989 temperature=176.363 | | Etotal =-18044.785 grad(E)=21.096 E(BOND)=1401.625 E(ANGL)=931.992 | | E(DIHE)=2847.282 E(IMPR)=201.514 E(VDW )=1266.765 E(ELEC)=-24795.547 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=93.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.587 E(kin)=35.005 temperature=2.012 | | Etotal =133.039 grad(E)=0.327 E(BOND)=37.885 E(ANGL)=36.061 | | E(DIHE)=8.366 E(IMPR)=10.248 E(VDW )=44.904 E(ELEC)=117.935 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=5.352 | | 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 804101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15096.690 E(kin)=3080.562 temperature=177.086 | | Etotal =-18177.252 grad(E)=20.805 E(BOND)=1381.801 E(ANGL)=913.771 | | E(DIHE)=2835.013 E(IMPR)=205.716 E(VDW )=1262.361 E(ELEC)=-24886.031 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=102.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15099.470 E(kin)=3044.001 temperature=174.984 | | Etotal =-18143.471 grad(E)=20.884 E(BOND)=1383.468 E(ANGL)=917.151 | | E(DIHE)=2834.094 E(IMPR)=200.317 E(VDW )=1260.374 E(ELEC)=-24841.350 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=94.653 | | 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)=7.522 E(kin)=17.330 temperature=0.996 | | Etotal =17.962 grad(E)=0.160 E(BOND)=33.429 E(ANGL)=16.296 | | E(DIHE)=5.398 E(IMPR)=6.971 E(VDW )=19.947 E(ELEC)=36.552 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=5.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15007.464 E(kin)=3061.992 temperature=176.018 | | Etotal =-18069.456 grad(E)=21.043 E(BOND)=1397.086 E(ANGL)=928.282 | | E(DIHE)=2843.985 E(IMPR)=201.215 E(VDW )=1265.168 E(ELEC)=-24806.998 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=93.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.689 E(kin)=33.197 temperature=1.908 | | Etotal =123.212 grad(E)=0.308 E(BOND)=37.651 E(ANGL)=32.909 | | E(DIHE)=9.612 E(IMPR)=9.549 E(VDW )=40.242 E(ELEC)=105.636 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=5.370 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : -0.00543 -0.04373 0.01238 ang. mom. [amu A/ps] : -21534.77292 -35880.76801 5480.71478 kin. ener. [Kcal/mol] : 0.73041 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15557.985 E(kin)=2590.041 temperature=148.888 | | Etotal =-18148.026 grad(E)=20.958 E(BOND)=1371.426 E(ANGL)=944.516 | | E(DIHE)=2835.013 E(IMPR)=214.572 E(VDW )=1262.361 E(ELEC)=-24886.031 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=102.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15996.423 E(kin)=2633.956 temperature=151.413 | | Etotal =-18630.380 grad(E)=19.711 E(BOND)=1298.214 E(ANGL)=834.755 | | E(DIHE)=2823.698 E(IMPR)=190.502 E(VDW )=1299.455 E(ELEC)=-25170.271 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=87.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15824.389 E(kin)=2664.017 temperature=153.141 | | Etotal =-18488.406 grad(E)=19.858 E(BOND)=1313.221 E(ANGL)=834.788 | | E(DIHE)=2824.507 E(IMPR)=183.232 E(VDW )=1237.396 E(ELEC)=-24982.480 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=93.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.189 E(kin)=33.225 temperature=1.910 | | Etotal =116.165 grad(E)=0.435 E(BOND)=21.280 E(ANGL)=25.070 | | E(DIHE)=5.290 E(IMPR)=8.833 E(VDW )=24.540 E(ELEC)=101.000 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=3.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16099.556 E(kin)=2627.210 temperature=151.025 | | Etotal =-18726.765 grad(E)=19.045 E(BOND)=1272.597 E(ANGL)=780.257 | | E(DIHE)=2829.510 E(IMPR)=180.911 E(VDW )=1371.797 E(ELEC)=-25259.072 | | E(HARM)=0.000 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=86.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16056.146 E(kin)=2620.740 temperature=150.653 | | Etotal =-18676.885 grad(E)=19.420 E(BOND)=1290.764 E(ANGL)=811.501 | | E(DIHE)=2826.352 E(IMPR)=180.772 E(VDW )=1356.057 E(ELEC)=-25243.050 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=94.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.002 E(kin)=18.739 temperature=1.077 | | Etotal =33.105 grad(E)=0.265 E(BOND)=20.624 E(ANGL)=20.568 | | E(DIHE)=4.993 E(IMPR)=3.993 E(VDW )=22.039 E(ELEC)=37.503 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=5.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15940.267 E(kin)=2642.379 temperature=151.897 | | Etotal =-18582.646 grad(E)=19.639 E(BOND)=1301.992 E(ANGL)=823.144 | | E(DIHE)=2825.430 E(IMPR)=182.002 E(VDW )=1296.727 E(ELEC)=-25112.765 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=94.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.725 E(kin)=34.580 temperature=1.988 | | Etotal =127.186 grad(E)=0.421 E(BOND)=23.774 E(ANGL)=25.717 | | E(DIHE)=5.226 E(IMPR)=6.964 E(VDW )=63.750 E(ELEC)=150.924 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=4.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16121.911 E(kin)=2615.647 temperature=150.360 | | Etotal =-18737.558 grad(E)=19.077 E(BOND)=1273.456 E(ANGL)=792.632 | | E(DIHE)=2844.713 E(IMPR)=176.710 E(VDW )=1403.505 E(ELEC)=-25322.438 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=87.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16118.256 E(kin)=2611.841 temperature=150.141 | | Etotal =-18730.096 grad(E)=19.310 E(BOND)=1284.694 E(ANGL)=799.472 | | E(DIHE)=2835.613 E(IMPR)=174.896 E(VDW )=1400.002 E(ELEC)=-25325.304 | | E(HARM)=0.000 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=92.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.217 E(kin)=18.343 temperature=1.054 | | Etotal =22.334 grad(E)=0.203 E(BOND)=18.769 E(ANGL)=17.934 | | E(DIHE)=5.747 E(IMPR)=5.345 E(VDW )=15.535 E(ELEC)=37.471 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15999.597 E(kin)=2632.199 temperature=151.312 | | Etotal =-18631.796 grad(E)=19.529 E(BOND)=1296.226 E(ANGL)=815.254 | | E(DIHE)=2828.824 E(IMPR)=179.633 E(VDW )=1331.152 E(ELEC)=-25183.611 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=93.468 | | 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)=149.206 E(kin)=33.415 temperature=1.921 | | Etotal =125.626 grad(E)=0.395 E(BOND)=23.679 E(ANGL)=25.935 | | E(DIHE)=7.229 E(IMPR)=7.285 E(VDW )=71.833 E(ELEC)=160.286 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=4.630 | | 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 808818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16150.546 E(kin)=2601.884 temperature=149.569 | | Etotal =-18752.430 grad(E)=19.512 E(BOND)=1281.427 E(ANGL)=806.604 | | E(DIHE)=2847.573 E(IMPR)=179.293 E(VDW )=1418.584 E(ELEC)=-25384.405 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=91.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16116.085 E(kin)=2613.680 temperature=150.247 | | Etotal =-18729.765 grad(E)=19.319 E(BOND)=1295.341 E(ANGL)=800.051 | | E(DIHE)=2844.123 E(IMPR)=176.719 E(VDW )=1432.465 E(ELEC)=-25374.718 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=89.963 | | 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)=18.885 E(kin)=19.298 temperature=1.109 | | Etotal =29.178 grad(E)=0.209 E(BOND)=21.189 E(ANGL)=17.107 | | E(DIHE)=2.354 E(IMPR)=6.225 E(VDW )=15.227 E(ELEC)=29.402 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=5.436 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16028.719 E(kin)=2627.569 temperature=151.046 | | Etotal =-18656.288 grad(E)=19.477 E(BOND)=1296.005 E(ANGL)=811.453 | | E(DIHE)=2832.649 E(IMPR)=178.905 E(VDW )=1356.480 E(ELEC)=-25231.388 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=92.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.034 E(kin)=31.541 temperature=1.813 | | Etotal =117.681 grad(E)=0.369 E(BOND)=23.085 E(ANGL)=24.919 | | E(DIHE)=9.190 E(IMPR)=7.147 E(VDW )=76.502 E(ELEC)=162.274 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=5.076 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : -0.03641 0.00207 0.01213 ang. mom. [amu A/ps] : -21634.43678 32333.21991-167273.07101 kin. ener. [Kcal/mol] : 0.51507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16548.498 E(kin)=2170.697 temperature=124.782 | | Etotal =-18719.195 grad(E)=19.693 E(BOND)=1281.427 E(ANGL)=834.964 | | E(DIHE)=2847.573 E(IMPR)=184.168 E(VDW )=1418.584 E(ELEC)=-25384.405 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=91.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17025.071 E(kin)=2192.668 temperature=126.045 | | Etotal =-19217.740 grad(E)=18.022 E(BOND)=1204.476 E(ANGL)=738.780 | | E(DIHE)=2835.851 E(IMPR)=155.617 E(VDW )=1433.547 E(ELEC)=-25681.777 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=89.576 | | 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)=-16846.301 E(kin)=2232.482 temperature=128.334 | | Etotal =-19078.783 grad(E)=18.394 E(BOND)=1218.860 E(ANGL)=740.792 | | E(DIHE)=2842.452 E(IMPR)=165.917 E(VDW )=1411.523 E(ELEC)=-25556.288 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=92.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.872 E(kin)=36.858 temperature=2.119 | | Etotal =117.702 grad(E)=0.357 E(BOND)=20.808 E(ANGL)=25.322 | | E(DIHE)=4.900 E(IMPR)=8.197 E(VDW )=17.922 E(ELEC)=87.485 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17090.315 E(kin)=2171.905 temperature=124.852 | | Etotal =-19262.221 grad(E)=17.823 E(BOND)=1234.521 E(ANGL)=703.832 | | E(DIHE)=2840.952 E(IMPR)=146.066 E(VDW )=1524.686 E(ELEC)=-25806.900 | | E(HARM)=0.000 E(CDIH)=10.737 E(NCS )=0.000 E(NOE )=83.886 | | 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)=-17064.422 E(kin)=2181.749 temperature=125.418 | | Etotal =-19246.171 grad(E)=17.953 E(BOND)=1194.751 E(ANGL)=703.297 | | E(DIHE)=2842.403 E(IMPR)=156.633 E(VDW )=1483.116 E(ELEC)=-25724.888 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=91.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.661 E(kin)=15.552 temperature=0.894 | | Etotal =19.119 grad(E)=0.179 E(BOND)=15.746 E(ANGL)=13.319 | | E(DIHE)=5.009 E(IMPR)=6.447 E(VDW )=19.145 E(ELEC)=33.316 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=4.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16955.362 E(kin)=2207.116 temperature=126.876 | | Etotal =-19162.477 grad(E)=18.174 E(BOND)=1206.806 E(ANGL)=722.045 | | E(DIHE)=2842.428 E(IMPR)=161.275 E(VDW )=1447.319 E(ELEC)=-25640.588 | | E(HARM)=0.000 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=91.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.596 E(kin)=37.995 temperature=2.184 | | Etotal =118.804 grad(E)=0.358 E(BOND)=22.040 E(ANGL)=27.582 | | E(DIHE)=4.955 E(IMPR)=8.714 E(VDW )=40.314 E(ELEC)=107.184 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=3.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17101.413 E(kin)=2188.850 temperature=125.826 | | Etotal =-19290.263 grad(E)=18.042 E(BOND)=1178.419 E(ANGL)=728.098 | | E(DIHE)=2829.380 E(IMPR)=158.151 E(VDW )=1468.389 E(ELEC)=-25749.414 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=89.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17083.039 E(kin)=2177.037 temperature=125.147 | | Etotal =-19260.076 grad(E)=17.895 E(BOND)=1197.123 E(ANGL)=705.889 | | E(DIHE)=2833.440 E(IMPR)=151.374 E(VDW )=1497.661 E(ELEC)=-25742.686 | | E(HARM)=0.000 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=90.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.303 E(kin)=15.083 temperature=0.867 | | Etotal =17.845 grad(E)=0.135 E(BOND)=13.771 E(ANGL)=14.788 | | E(DIHE)=6.319 E(IMPR)=5.375 E(VDW )=24.407 E(ELEC)=33.088 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=3.179 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16997.921 E(kin)=2197.090 temperature=126.300 | | Etotal =-19195.010 grad(E)=18.081 E(BOND)=1203.578 E(ANGL)=716.660 | | E(DIHE)=2839.432 E(IMPR)=157.975 E(VDW )=1464.100 E(ELEC)=-25674.621 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=91.194 | | 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)=135.502 E(kin)=35.204 temperature=2.024 | | Etotal =107.854 grad(E)=0.330 E(BOND)=20.197 E(ANGL)=25.260 | | E(DIHE)=6.901 E(IMPR)=9.057 E(VDW )=42.956 E(ELEC)=101.687 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=3.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17106.757 E(kin)=2163.322 temperature=124.358 | | Etotal =-19270.080 grad(E)=18.018 E(BOND)=1187.967 E(ANGL)=716.696 | | E(DIHE)=2826.574 E(IMPR)=158.438 E(VDW )=1439.044 E(ELEC)=-25702.629 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=96.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17108.675 E(kin)=2174.358 temperature=124.993 | | Etotal =-19283.032 grad(E)=17.859 E(BOND)=1188.508 E(ANGL)=709.218 | | E(DIHE)=2826.681 E(IMPR)=154.330 E(VDW )=1461.154 E(ELEC)=-25723.176 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=93.307 | | 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)=5.118 E(kin)=14.546 temperature=0.836 | | Etotal =15.701 grad(E)=0.211 E(BOND)=13.729 E(ANGL)=16.759 | | E(DIHE)=3.110 E(IMPR)=6.173 E(VDW )=7.606 E(ELEC)=20.109 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=1.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17025.609 E(kin)=2191.407 temperature=125.973 | | Etotal =-19217.016 grad(E)=18.025 E(BOND)=1199.811 E(ANGL)=714.799 | | E(DIHE)=2836.244 E(IMPR)=157.064 E(VDW )=1463.363 E(ELEC)=-25686.759 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=91.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.796 E(kin)=32.852 temperature=1.889 | | Etotal =101.187 grad(E)=0.320 E(BOND)=19.890 E(ANGL)=23.647 | | E(DIHE)=8.284 E(IMPR)=8.576 E(VDW )=37.417 E(ELEC)=91.095 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=3.366 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : -0.00229 -0.00662 0.01675 ang. mom. [amu A/ps] : 47312.65108 -38844.42272 59082.47047 kin. ener. [Kcal/mol] : 0.11488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17470.424 E(kin)=1777.780 temperature=102.196 | | Etotal =-19248.204 grad(E)=18.133 E(BOND)=1187.967 E(ANGL)=738.571 | | E(DIHE)=2826.574 E(IMPR)=158.438 E(VDW )=1439.044 E(ELEC)=-25702.629 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=96.775 | | 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 810970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17961.882 E(kin)=1757.032 temperature=101.003 | | Etotal =-19718.914 grad(E)=16.225 E(BOND)=1083.396 E(ANGL)=619.262 | | E(DIHE)=2829.849 E(IMPR)=142.680 E(VDW )=1453.336 E(ELEC)=-25943.037 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=91.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17800.263 E(kin)=1798.747 temperature=103.401 | | Etotal =-19599.009 grad(E)=16.507 E(BOND)=1110.989 E(ANGL)=642.658 | | E(DIHE)=2828.996 E(IMPR)=139.853 E(VDW )=1429.961 E(ELEC)=-25848.780 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=91.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.679 E(kin)=41.082 temperature=2.362 | | Etotal =114.404 grad(E)=0.454 E(BOND)=19.277 E(ANGL)=27.966 | | E(DIHE)=2.802 E(IMPR)=6.099 E(VDW )=16.781 E(ELEC)=85.449 | | E(HARM)=0.000 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=3.918 | | 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 811119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18074.054 E(kin)=1745.570 temperature=100.344 | | Etotal =-19819.625 grad(E)=15.856 E(BOND)=1108.066 E(ANGL)=586.876 | | E(DIHE)=2841.623 E(IMPR)=133.308 E(VDW )=1666.640 E(ELEC)=-26245.605 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=82.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18029.057 E(kin)=1752.695 temperature=100.753 | | Etotal =-19781.751 grad(E)=16.017 E(BOND)=1094.471 E(ANGL)=606.958 | | E(DIHE)=2836.091 E(IMPR)=132.206 E(VDW )=1554.534 E(ELEC)=-26103.168 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=90.555 | | 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)=30.967 E(kin)=14.126 temperature=0.812 | | Etotal =29.895 grad(E)=0.218 E(BOND)=11.918 E(ANGL)=13.247 | | E(DIHE)=4.249 E(IMPR)=4.278 E(VDW )=65.885 E(ELEC)=91.298 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=4.691 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17914.660 E(kin)=1775.721 temperature=102.077 | | Etotal =-19690.380 grad(E)=16.262 E(BOND)=1102.730 E(ANGL)=624.808 | | E(DIHE)=2832.544 E(IMPR)=136.030 E(VDW )=1492.248 E(ELEC)=-25975.974 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=90.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.960 E(kin)=38.391 temperature=2.207 | | Etotal =123.853 grad(E)=0.433 E(BOND)=18.028 E(ANGL)=28.239 | | E(DIHE)=5.053 E(IMPR)=6.509 E(VDW )=78.682 E(ELEC)=154.909 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=4.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18079.037 E(kin)=1747.398 temperature=100.449 | | Etotal =-19826.435 grad(E)=15.963 E(BOND)=1102.942 E(ANGL)=601.614 | | E(DIHE)=2837.574 E(IMPR)=138.951 E(VDW )=1585.004 E(ELEC)=-26188.217 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=87.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18081.364 E(kin)=1740.437 temperature=100.049 | | Etotal =-19821.800 grad(E)=15.912 E(BOND)=1094.124 E(ANGL)=600.423 | | E(DIHE)=2841.436 E(IMPR)=131.436 E(VDW )=1646.196 E(ELEC)=-26232.665 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=90.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.070 E(kin)=13.456 temperature=0.773 | | Etotal =14.061 grad(E)=0.128 E(BOND)=14.461 E(ANGL)=12.098 | | E(DIHE)=5.700 E(IMPR)=6.079 E(VDW )=20.309 E(ELEC)=22.274 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17970.228 E(kin)=1763.959 temperature=101.401 | | Etotal =-19734.187 grad(E)=16.145 E(BOND)=1099.861 E(ANGL)=616.680 | | E(DIHE)=2835.508 E(IMPR)=134.498 E(VDW )=1543.564 E(ELEC)=-26061.538 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=90.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.693 E(kin)=36.326 temperature=2.088 | | Etotal =118.871 grad(E)=0.397 E(BOND)=17.402 E(ANGL)=26.694 | | E(DIHE)=6.740 E(IMPR)=6.727 E(VDW )=97.629 E(ELEC)=175.515 | | E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=4.099 | | 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 814259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18054.568 E(kin)=1732.131 temperature=99.571 | | Etotal =-19786.700 grad(E)=15.963 E(BOND)=1090.012 E(ANGL)=632.117 | | E(DIHE)=2834.729 E(IMPR)=142.797 E(VDW )=1526.552 E(ELEC)=-26106.306 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=88.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18074.215 E(kin)=1736.107 temperature=99.800 | | Etotal =-19810.322 grad(E)=15.922 E(BOND)=1093.920 E(ANGL)=606.910 | | E(DIHE)=2837.908 E(IMPR)=133.732 E(VDW )=1547.742 E(ELEC)=-26126.280 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=89.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.542 E(kin)=7.666 temperature=0.441 | | Etotal =13.312 grad(E)=0.098 E(BOND)=15.022 E(ANGL)=9.885 | | E(DIHE)=3.722 E(IMPR)=6.082 E(VDW )=14.043 E(ELEC)=17.948 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17996.224 E(kin)=1756.996 temperature=101.001 | | Etotal =-19753.221 grad(E)=16.089 E(BOND)=1098.376 E(ANGL)=614.237 | | E(DIHE)=2836.108 E(IMPR)=134.307 E(VDW )=1544.608 E(ELEC)=-26077.723 | | E(HARM)=0.000 E(CDIH)=6.374 E(NCS )=0.000 E(NOE )=90.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.301 E(kin)=33.909 temperature=1.949 | | Etotal =108.300 grad(E)=0.360 E(BOND)=17.034 E(ANGL)=24.015 | | E(DIHE)=6.214 E(IMPR)=6.580 E(VDW )=84.860 E(ELEC)=154.824 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=3.915 | | 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : -0.00331 -0.00447 -0.00509 ang. mom. [amu A/ps] : 5993.87660 -27579.19387 -88962.14666 kin. ener. [Kcal/mol] : 0.01986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18456.468 E(kin)=1330.232 temperature=76.468 | | Etotal =-19786.700 grad(E)=15.963 E(BOND)=1090.012 E(ANGL)=632.117 | | E(DIHE)=2834.729 E(IMPR)=142.797 E(VDW )=1526.552 E(ELEC)=-26106.306 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=88.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18946.581 E(kin)=1335.777 temperature=76.787 | | Etotal =-20282.359 grad(E)=13.986 E(BOND)=997.120 E(ANGL)=521.643 | | E(DIHE)=2829.772 E(IMPR)=118.363 E(VDW )=1592.352 E(ELEC)=-26440.782 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=91.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18758.842 E(kin)=1364.390 temperature=78.432 | | Etotal =-20123.232 grad(E)=14.469 E(BOND)=1011.753 E(ANGL)=539.322 | | E(DIHE)=2836.536 E(IMPR)=120.146 E(VDW )=1539.032 E(ELEC)=-26266.434 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=90.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.890 E(kin)=28.622 temperature=1.645 | | Etotal =128.701 grad(E)=0.456 E(BOND)=16.239 E(ANGL)=22.993 | | E(DIHE)=4.145 E(IMPR)=7.344 E(VDW )=18.500 E(ELEC)=98.348 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=2.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19021.397 E(kin)=1311.804 temperature=75.409 | | Etotal =-20333.201 grad(E)=13.637 E(BOND)=992.339 E(ANGL)=508.926 | | E(DIHE)=2826.091 E(IMPR)=115.943 E(VDW )=1712.169 E(ELEC)=-26580.614 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=87.454 | | 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)=-18990.907 E(kin)=1312.874 temperature=75.470 | | Etotal =-20303.781 grad(E)=13.879 E(BOND)=995.920 E(ANGL)=516.364 | | E(DIHE)=2830.073 E(IMPR)=117.075 E(VDW )=1688.756 E(ELEC)=-26547.385 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=89.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.858 E(kin)=10.155 temperature=0.584 | | Etotal =17.590 grad(E)=0.167 E(BOND)=9.664 E(ANGL)=11.223 | | E(DIHE)=3.508 E(IMPR)=4.267 E(VDW )=37.814 E(ELEC)=50.117 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=3.234 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18874.874 E(kin)=1338.632 temperature=76.951 | | Etotal =-20213.506 grad(E)=14.174 E(BOND)=1003.836 E(ANGL)=527.843 | | E(DIHE)=2833.304 E(IMPR)=118.611 E(VDW )=1613.894 E(ELEC)=-26406.910 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=90.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.081 E(kin)=33.536 temperature=1.928 | | Etotal =128.787 grad(E)=0.453 E(BOND)=15.531 E(ANGL)=21.426 | | E(DIHE)=5.018 E(IMPR)=6.199 E(VDW )=80.563 E(ELEC)=160.703 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=2.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19012.555 E(kin)=1318.466 temperature=75.792 | | Etotal =-20331.020 grad(E)=13.743 E(BOND)=972.363 E(ANGL)=513.662 | | E(DIHE)=2823.727 E(IMPR)=122.054 E(VDW )=1609.181 E(ELEC)=-26470.260 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=92.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19021.317 E(kin)=1303.852 temperature=74.952 | | Etotal =-20325.169 grad(E)=13.811 E(BOND)=993.611 E(ANGL)=510.934 | | E(DIHE)=2824.869 E(IMPR)=115.002 E(VDW )=1664.527 E(ELEC)=-26529.492 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=90.410 | | 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)=6.619 E(kin)=9.006 temperature=0.518 | | Etotal =11.673 grad(E)=0.175 E(BOND)=7.638 E(ANGL)=10.617 | | E(DIHE)=2.497 E(IMPR)=4.863 E(VDW )=18.839 E(ELEC)=24.332 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=2.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18923.689 E(kin)=1327.039 temperature=76.285 | | Etotal =-20250.727 grad(E)=14.053 E(BOND)=1000.428 E(ANGL)=522.206 | | E(DIHE)=2830.493 E(IMPR)=117.408 E(VDW )=1630.772 E(ELEC)=-26447.770 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=90.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.424 E(kin)=32.336 temperature=1.859 | | Etotal =117.786 grad(E)=0.420 E(BOND)=14.265 E(ANGL)=20.178 | | E(DIHE)=5.889 E(IMPR)=6.033 E(VDW )=70.816 E(ELEC)=144.061 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=2.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18986.685 E(kin)=1306.445 temperature=75.101 | | Etotal =-20293.130 grad(E)=14.024 E(BOND)=993.884 E(ANGL)=532.502 | | E(DIHE)=2827.236 E(IMPR)=106.427 E(VDW )=1620.386 E(ELEC)=-26472.750 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=90.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19016.240 E(kin)=1301.496 temperature=74.816 | | Etotal =-20317.736 grad(E)=13.841 E(BOND)=989.783 E(ANGL)=514.471 | | E(DIHE)=2822.769 E(IMPR)=115.722 E(VDW )=1604.106 E(ELEC)=-26460.794 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=90.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.212 E(kin)=11.840 temperature=0.681 | | Etotal =20.002 grad(E)=0.183 E(BOND)=6.855 E(ANGL)=10.782 | | E(DIHE)=2.540 E(IMPR)=5.488 E(VDW )=10.084 E(ELEC)=9.474 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18946.826 E(kin)=1320.653 temperature=75.918 | | Etotal =-20267.479 grad(E)=14.000 E(BOND)=997.767 E(ANGL)=520.273 | | E(DIHE)=2828.562 E(IMPR)=116.986 E(VDW )=1624.105 E(ELEC)=-26451.026 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=90.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.153 E(kin)=30.685 temperature=1.764 | | Etotal =106.523 grad(E)=0.386 E(BOND)=13.624 E(ANGL)=18.592 | | E(DIHE)=6.230 E(IMPR)=5.946 E(VDW )=62.609 E(ELEC)=124.978 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=2.825 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00172 0.00605 0.01078 ang. mom. [amu A/ps] :-103533.20430 -57973.92173 33818.36336 kin. ener. [Kcal/mol] : 0.05437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19430.857 E(kin)=862.273 temperature=49.568 | | Etotal =-20293.130 grad(E)=14.024 E(BOND)=993.884 E(ANGL)=532.502 | | E(DIHE)=2827.236 E(IMPR)=106.427 E(VDW )=1620.386 E(ELEC)=-26472.750 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=90.899 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 819416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19912.813 E(kin)=891.034 temperature=51.221 | | Etotal =-20803.848 grad(E)=11.248 E(BOND)=879.437 E(ANGL)=413.459 | | E(DIHE)=2823.344 E(IMPR)=94.766 E(VDW )=1667.911 E(ELEC)=-26774.351 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=86.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19725.390 E(kin)=928.714 temperature=53.387 | | Etotal =-20654.104 grad(E)=11.842 E(BOND)=904.681 E(ANGL)=435.808 | | E(DIHE)=2820.398 E(IMPR)=97.608 E(VDW )=1620.730 E(ELEC)=-26627.519 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=88.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.268 E(kin)=30.684 temperature=1.764 | | Etotal =125.271 grad(E)=0.604 E(BOND)=20.532 E(ANGL)=26.817 | | E(DIHE)=2.218 E(IMPR)=4.729 E(VDW )=15.649 E(ELEC)=86.869 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=1.718 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 820668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19958.780 E(kin)=872.141 temperature=50.135 | | Etotal =-20830.921 grad(E)=10.992 E(BOND)=903.402 E(ANGL)=409.734 | | E(DIHE)=2819.327 E(IMPR)=89.427 E(VDW )=1770.944 E(ELEC)=-26913.815 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=86.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19944.476 E(kin)=874.740 temperature=50.284 | | Etotal =-20819.216 grad(E)=11.185 E(BOND)=889.457 E(ANGL)=410.273 | | E(DIHE)=2820.650 E(IMPR)=90.806 E(VDW )=1732.846 E(ELEC)=-26855.514 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=87.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.329 E(kin)=14.327 temperature=0.824 | | Etotal =15.790 grad(E)=0.320 E(BOND)=9.044 E(ANGL)=10.108 | | E(DIHE)=1.922 E(IMPR)=3.355 E(VDW )=26.392 E(ELEC)=32.290 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=1.389 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19834.933 E(kin)=901.727 temperature=51.836 | | Etotal =-20736.660 grad(E)=11.514 E(BOND)=897.069 E(ANGL)=423.040 | | E(DIHE)=2820.524 E(IMPR)=94.207 E(VDW )=1676.788 E(ELEC)=-26741.516 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=87.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.832 E(kin)=36.079 temperature=2.074 | | Etotal =121.600 grad(E)=0.585 E(BOND)=17.596 E(ANGL)=23.951 | | E(DIHE)=2.079 E(IMPR)=5.327 E(VDW )=60.110 E(ELEC)=131.491 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=1.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19950.204 E(kin)=872.091 temperature=50.132 | | Etotal =-20822.294 grad(E)=11.043 E(BOND)=885.739 E(ANGL)=410.362 | | E(DIHE)=2819.856 E(IMPR)=92.790 E(VDW )=1707.516 E(ELEC)=-26832.823 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=89.170 | | 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)=-19959.597 E(kin)=868.757 temperature=49.940 | | Etotal =-20828.354 grad(E)=11.137 E(BOND)=886.600 E(ANGL)=413.174 | | E(DIHE)=2819.341 E(IMPR)=90.991 E(VDW )=1740.258 E(ELEC)=-26873.611 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=89.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.160 E(kin)=9.530 temperature=0.548 | | Etotal =10.570 grad(E)=0.184 E(BOND)=7.668 E(ANGL)=6.930 | | E(DIHE)=2.976 E(IMPR)=3.124 E(VDW )=13.735 E(ELEC)=16.793 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=2.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19876.488 E(kin)=890.737 temperature=51.204 | | Etotal =-20767.225 grad(E)=11.388 E(BOND)=893.579 E(ANGL)=419.752 | | E(DIHE)=2820.129 E(IMPR)=93.135 E(VDW )=1697.945 E(ELEC)=-26785.548 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=88.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.469 E(kin)=33.758 temperature=1.941 | | Etotal =108.459 grad(E)=0.520 E(BOND)=15.823 E(ANGL)=20.496 | | E(DIHE)=2.479 E(IMPR)=4.947 E(VDW )=58.025 E(ELEC)=124.492 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=2.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19929.571 E(kin)=857.955 temperature=49.319 | | Etotal =-20787.527 grad(E)=11.400 E(BOND)=892.506 E(ANGL)=427.090 | | E(DIHE)=2820.856 E(IMPR)=100.297 E(VDW )=1715.915 E(ELEC)=-26832.693 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=84.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19941.981 E(kin)=867.349 temperature=49.859 | | Etotal =-20809.329 grad(E)=11.184 E(BOND)=885.704 E(ANGL)=410.482 | | E(DIHE)=2823.137 E(IMPR)=92.736 E(VDW )=1717.990 E(ELEC)=-26830.633 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=86.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.861 E(kin)=6.771 temperature=0.389 | | Etotal =9.224 grad(E)=0.147 E(BOND)=7.200 E(ANGL)=6.436 | | E(DIHE)=1.710 E(IMPR)=3.486 E(VDW )=9.309 E(ELEC)=9.026 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=3.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19892.861 E(kin)=884.890 temperature=50.868 | | Etotal =-20777.751 grad(E)=11.337 E(BOND)=891.610 E(ANGL)=417.434 | | E(DIHE)=2820.881 E(IMPR)=93.035 E(VDW )=1702.956 E(ELEC)=-26796.819 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=87.919 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.564 E(kin)=31.124 temperature=1.789 | | Etotal =95.793 grad(E)=0.465 E(BOND)=14.573 E(ANGL)=18.481 | | E(DIHE)=2.652 E(IMPR)=4.628 E(VDW )=51.207 E(ELEC)=109.659 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=2.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00136 0.00269 0.00482 ang. mom. [amu A/ps] : -26794.47803 -14079.90151 45544.23255 kin. ener. [Kcal/mol] : 0.01130 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20356.996 E(kin)=430.530 temperature=24.749 | | Etotal =-20787.527 grad(E)=11.400 E(BOND)=892.506 E(ANGL)=427.090 | | E(DIHE)=2820.856 E(IMPR)=100.297 E(VDW )=1715.915 E(ELEC)=-26832.693 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=84.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20829.124 E(kin)=450.935 temperature=25.922 | | Etotal =-21280.058 grad(E)=7.941 E(BOND)=786.185 E(ANGL)=325.839 | | E(DIHE)=2816.675 E(IMPR)=72.176 E(VDW )=1733.161 E(ELEC)=-27102.448 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=83.822 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20654.019 E(kin)=492.587 temperature=28.316 | | Etotal =-21146.606 grad(E)=8.599 E(BOND)=797.314 E(ANGL)=338.807 | | E(DIHE)=2820.336 E(IMPR)=77.252 E(VDW )=1702.572 E(ELEC)=-26971.951 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=84.802 | | 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)=144.323 E(kin)=31.477 temperature=1.809 | | Etotal =120.067 grad(E)=0.759 E(BOND)=18.216 E(ANGL)=22.829 | | E(DIHE)=2.149 E(IMPR)=6.194 E(VDW )=11.370 E(ELEC)=83.281 | | E(HARM)=0.000 E(CDIH)=0.314 E(NCS )=0.000 E(NOE )=2.689 | | 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 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20878.887 E(kin)=435.783 temperature=25.051 | | Etotal =-21314.670 grad(E)=7.532 E(BOND)=795.710 E(ANGL)=306.366 | | E(DIHE)=2814.551 E(IMPR)=71.365 E(VDW )=1853.432 E(ELEC)=-27246.401 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=86.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20862.147 E(kin)=440.394 temperature=25.316 | | Etotal =-21302.541 grad(E)=7.747 E(BOND)=783.779 E(ANGL)=315.449 | | E(DIHE)=2816.811 E(IMPR)=69.958 E(VDW )=1800.843 E(ELEC)=-27179.956 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=86.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.078 E(kin)=9.501 temperature=0.546 | | Etotal =13.707 grad(E)=0.309 E(BOND)=9.735 E(ANGL)=8.344 | | E(DIHE)=1.754 E(IMPR)=2.515 E(VDW )=30.817 E(ELEC)=40.698 | | E(HARM)=0.000 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=1.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20758.083 E(kin)=466.491 temperature=26.816 | | Etotal =-21224.573 grad(E)=8.173 E(BOND)=790.546 E(ANGL)=327.128 | | E(DIHE)=2818.573 E(IMPR)=73.605 E(VDW )=1751.707 E(ELEC)=-27075.954 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=85.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.046 E(kin)=34.951 temperature=2.009 | | Etotal =115.676 grad(E)=0.719 E(BOND)=16.096 E(ANGL)=20.780 | | E(DIHE)=2.637 E(IMPR)=5.970 E(VDW )=54.349 E(ELEC)=122.933 | | E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=2.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 824219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20871.749 E(kin)=444.870 temperature=25.573 | | Etotal =-21316.620 grad(E)=7.458 E(BOND)=773.054 E(ANGL)=306.440 | | E(DIHE)=2814.882 E(IMPR)=69.305 E(VDW )=1814.333 E(ELEC)=-27183.698 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=85.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20876.650 E(kin)=434.270 temperature=24.964 | | Etotal =-21310.919 grad(E)=7.696 E(BOND)=784.245 E(ANGL)=312.940 | | E(DIHE)=2815.000 E(IMPR)=69.150 E(VDW )=1839.718 E(ELEC)=-27222.290 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=85.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.606 E(kin)=6.454 temperature=0.371 | | Etotal =7.641 grad(E)=0.206 E(BOND)=9.113 E(ANGL)=5.764 | | E(DIHE)=1.223 E(IMPR)=2.240 E(VDW )=13.450 E(ELEC)=18.738 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=1.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20797.605 E(kin)=455.750 temperature=26.199 | | Etotal =-21253.355 grad(E)=8.014 E(BOND)=788.446 E(ANGL)=322.399 | | E(DIHE)=2817.382 E(IMPR)=72.120 E(VDW )=1781.044 E(ELEC)=-27124.732 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=85.608 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.712 E(kin)=32.542 temperature=1.871 | | Etotal =102.941 grad(E)=0.640 E(BOND)=14.465 E(ANGL)=18.538 | | E(DIHE)=2.824 E(IMPR)=5.463 E(VDW )=61.244 E(ELEC)=122.274 | | E(HARM)=0.000 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=1.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20845.681 E(kin)=424.465 temperature=24.400 | | Etotal =-21270.146 grad(E)=8.004 E(BOND)=777.737 E(ANGL)=330.983 | | E(DIHE)=2814.016 E(IMPR)=67.398 E(VDW )=1760.116 E(ELEC)=-27113.464 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=87.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20866.190 E(kin)=431.508 temperature=24.805 | | Etotal =-21297.698 grad(E)=7.747 E(BOND)=779.194 E(ANGL)=319.333 | | E(DIHE)=2814.755 E(IMPR)=69.158 E(VDW )=1772.047 E(ELEC)=-27141.371 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=85.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.922 E(kin)=5.810 temperature=0.334 | | Etotal =12.664 grad(E)=0.129 E(BOND)=7.074 E(ANGL)=5.818 | | E(DIHE)=1.589 E(IMPR)=1.092 E(VDW )=15.543 E(ELEC)=22.719 | | E(HARM)=0.000 E(CDIH)=0.427 E(NCS )=0.000 E(NOE )=1.685 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20814.751 E(kin)=449.690 temperature=25.850 | | Etotal =-21264.441 grad(E)=7.947 E(BOND)=786.133 E(ANGL)=321.632 | | E(DIHE)=2816.725 E(IMPR)=71.379 E(VDW )=1778.795 E(ELEC)=-27128.892 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=85.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.953 E(kin)=30.214 temperature=1.737 | | Etotal =91.413 grad(E)=0.570 E(BOND)=13.619 E(ANGL)=16.370 | | E(DIHE)=2.812 E(IMPR)=4.932 E(VDW )=53.746 E(ELEC)=106.743 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=1.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.77666 -6.88224 5.39067 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 =-21270.146 grad(E)=8.004 E(BOND)=777.737 E(ANGL)=330.983 | | E(DIHE)=2814.016 E(IMPR)=67.398 E(VDW )=1760.116 E(ELEC)=-27113.464 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=87.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21278.026 grad(E)=7.757 E(BOND)=774.239 E(ANGL)=327.650 | | E(DIHE)=2814.025 E(IMPR)=66.733 E(VDW )=1760.028 E(ELEC)=-27113.712 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=87.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21337.754 grad(E)=5.734 E(BOND)=746.855 E(ANGL)=302.751 | | E(DIHE)=2814.142 E(IMPR)=62.592 E(VDW )=1759.314 E(ELEC)=-27115.949 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=87.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21399.037 grad(E)=5.013 E(BOND)=710.848 E(ANGL)=280.542 | | E(DIHE)=2814.695 E(IMPR)=66.531 E(VDW )=1758.144 E(ELEC)=-27121.494 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=87.302 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21404.699 grad(E)=8.747 E(BOND)=693.125 E(ANGL)=274.884 | | E(DIHE)=2814.837 E(IMPR)=91.120 E(VDW )=1756.136 E(ELEC)=-27125.792 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=86.916 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21425.820 grad(E)=3.992 E(BOND)=698.296 E(ANGL)=276.281 | | E(DIHE)=2814.739 E(IMPR)=60.318 E(VDW )=1757.013 E(ELEC)=-27123.766 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=87.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21452.565 grad(E)=2.602 E(BOND)=688.028 E(ANGL)=267.441 | | E(DIHE)=2814.539 E(IMPR)=56.395 E(VDW )=1755.626 E(ELEC)=-27125.521 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=86.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-21465.850 grad(E)=2.871 E(BOND)=685.205 E(ANGL)=260.728 | | E(DIHE)=2814.386 E(IMPR)=57.236 E(VDW )=1753.988 E(ELEC)=-27127.913 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=86.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21468.730 grad(E)=5.581 E(BOND)=683.779 E(ANGL)=255.078 | | E(DIHE)=2814.397 E(IMPR)=68.455 E(VDW )=1751.564 E(ELEC)=-27131.795 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=85.802 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21476.976 grad(E)=2.690 E(BOND)=683.281 E(ANGL)=256.930 | | E(DIHE)=2814.358 E(IMPR)=55.706 E(VDW )=1752.638 E(ELEC)=-27129.997 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=86.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21490.660 grad(E)=1.933 E(BOND)=680.335 E(ANGL)=253.498 | | E(DIHE)=2814.317 E(IMPR)=53.709 E(VDW )=1750.876 E(ELEC)=-27133.099 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=85.690 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21493.277 grad(E)=2.678 E(BOND)=680.198 E(ANGL)=252.244 | | E(DIHE)=2814.332 E(IMPR)=55.852 E(VDW )=1749.779 E(ELEC)=-27135.170 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=85.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-21512.284 grad(E)=1.956 E(BOND)=679.470 E(ANGL)=249.158 | | E(DIHE)=2813.744 E(IMPR)=52.869 E(VDW )=1746.442 E(ELEC)=-27142.965 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=84.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21512.897 grad(E)=2.306 E(BOND)=680.335 E(ANGL)=249.153 | | E(DIHE)=2813.663 E(IMPR)=53.867 E(VDW )=1745.807 E(ELEC)=-27144.632 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=84.796 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21526.801 grad(E)=2.770 E(BOND)=680.730 E(ANGL)=246.088 | | E(DIHE)=2813.483 E(IMPR)=55.506 E(VDW )=1742.986 E(ELEC)=-27154.037 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=84.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21526.827 grad(E)=2.653 E(BOND)=680.545 E(ANGL)=246.120 | | E(DIHE)=2813.487 E(IMPR)=55.120 E(VDW )=1743.090 E(ELEC)=-27153.646 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=84.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21541.156 grad(E)=2.601 E(BOND)=682.307 E(ANGL)=243.999 | | E(DIHE)=2812.953 E(IMPR)=54.798 E(VDW )=1740.825 E(ELEC)=-27163.934 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=84.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21541.168 grad(E)=2.677 E(BOND)=682.447 E(ANGL)=243.993 | | E(DIHE)=2812.939 E(IMPR)=55.038 E(VDW )=1740.770 E(ELEC)=-27164.236 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=84.064 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.950 grad(E)=2.542 E(BOND)=682.042 E(ANGL)=243.161 | | E(DIHE)=2812.335 E(IMPR)=55.380 E(VDW )=1738.898 E(ELEC)=-27176.115 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=83.743 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21557.110 grad(E)=2.809 E(BOND)=682.365 E(ANGL)=243.372 | | E(DIHE)=2812.278 E(IMPR)=56.259 E(VDW )=1738.746 E(ELEC)=-27177.433 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=83.711 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21566.755 grad(E)=3.516 E(BOND)=684.617 E(ANGL)=244.974 | | E(DIHE)=2812.093 E(IMPR)=58.835 E(VDW )=1737.438 E(ELEC)=-27191.831 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=83.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21568.542 grad(E)=2.390 E(BOND)=683.067 E(ANGL)=244.065 | | E(DIHE)=2812.130 E(IMPR)=55.115 E(VDW )=1737.683 E(ELEC)=-27187.761 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=83.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21579.581 grad(E)=1.483 E(BOND)=683.468 E(ANGL)=243.213 | | E(DIHE)=2811.918 E(IMPR)=53.014 E(VDW )=1736.981 E(ELEC)=-27195.400 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=83.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21580.969 grad(E)=1.876 E(BOND)=685.077 E(ANGL)=243.466 | | E(DIHE)=2811.835 E(IMPR)=53.814 E(VDW )=1736.772 E(ELEC)=-27199.227 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=83.506 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21586.518 grad(E)=2.543 E(BOND)=685.399 E(ANGL)=242.669 | | E(DIHE)=2811.531 E(IMPR)=54.981 E(VDW )=1736.283 E(ELEC)=-27204.696 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=83.528 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-21586.971 grad(E)=1.954 E(BOND)=685.035 E(ANGL)=242.651 | | E(DIHE)=2811.589 E(IMPR)=53.608 E(VDW )=1736.357 E(ELEC)=-27203.518 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=83.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.289 grad(E)=1.483 E(BOND)=683.864 E(ANGL)=241.885 | | E(DIHE)=2811.482 E(IMPR)=52.110 E(VDW )=1736.052 E(ELEC)=-27206.930 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=83.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21594.659 grad(E)=1.818 E(BOND)=683.933 E(ANGL)=241.922 | | E(DIHE)=2811.464 E(IMPR)=52.654 E(VDW )=1736.012 E(ELEC)=-27207.887 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=83.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.000 grad(E)=1.270 E(BOND)=681.423 E(ANGL)=240.578 | | E(DIHE)=2811.336 E(IMPR)=51.491 E(VDW )=1735.789 E(ELEC)=-27211.926 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=83.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21605.805 grad(E)=1.738 E(BOND)=681.104 E(ANGL)=240.626 | | E(DIHE)=2811.306 E(IMPR)=52.570 E(VDW )=1735.834 E(ELEC)=-27214.640 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=83.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21615.108 grad(E)=1.692 E(BOND)=679.749 E(ANGL)=240.157 | | E(DIHE)=2811.447 E(IMPR)=52.837 E(VDW )=1735.918 E(ELEC)=-27222.957 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=83.999 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21615.178 grad(E)=1.551 E(BOND)=679.570 E(ANGL)=240.040 | | E(DIHE)=2811.430 E(IMPR)=52.494 E(VDW )=1735.879 E(ELEC)=-27222.296 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=83.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21616.526 grad(E)=3.369 E(BOND)=678.757 E(ANGL)=239.391 | | E(DIHE)=2811.188 E(IMPR)=57.199 E(VDW )=1736.176 E(ELEC)=-27227.101 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=84.204 | | 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= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-21619.282 grad(E)=1.715 E(BOND)=678.432 E(ANGL)=239.328 | | E(DIHE)=2811.288 E(IMPR)=52.855 E(VDW )=1735.983 E(ELEC)=-27224.939 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=84.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21624.055 grad(E)=1.207 E(BOND)=677.690 E(ANGL)=238.597 | | E(DIHE)=2811.179 E(IMPR)=52.251 E(VDW )=1736.083 E(ELEC)=-27227.723 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=84.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21624.185 grad(E)=1.402 E(BOND)=677.730 E(ANGL)=238.579 | | E(DIHE)=2811.161 E(IMPR)=52.591 E(VDW )=1736.120 E(ELEC)=-27228.263 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=84.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21629.262 grad(E)=1.141 E(BOND)=677.067 E(ANGL)=237.584 | | E(DIHE)=2811.259 E(IMPR)=51.989 E(VDW )=1736.074 E(ELEC)=-27231.342 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=84.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.451 grad(E)=1.868 E(BOND)=677.482 E(ANGL)=237.186 | | E(DIHE)=2811.403 E(IMPR)=52.980 E(VDW )=1736.163 E(ELEC)=-27235.070 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=84.634 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.909 grad(E)=2.475 E(BOND)=679.580 E(ANGL)=237.454 | | E(DIHE)=2811.342 E(IMPR)=54.340 E(VDW )=1736.482 E(ELEC)=-27242.985 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=84.921 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21636.220 grad(E)=1.491 E(BOND)=678.504 E(ANGL)=236.990 | | E(DIHE)=2811.352 E(IMPR)=52.196 E(VDW )=1736.309 E(ELEC)=-27240.272 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=84.817 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.920 grad(E)=1.060 E(BOND)=679.237 E(ANGL)=236.553 | | E(DIHE)=2811.253 E(IMPR)=51.640 E(VDW )=1736.423 E(ELEC)=-27244.669 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=84.813 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.938 grad(E)=1.490 E(BOND)=681.385 E(ANGL)=236.811 | | E(DIHE)=2811.163 E(IMPR)=52.371 E(VDW )=1736.703 E(ELEC)=-27249.979 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=84.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21646.418 grad(E)=2.558 E(BOND)=683.402 E(ANGL)=235.867 | | E(DIHE)=2811.529 E(IMPR)=54.413 E(VDW )=1737.718 E(ELEC)=-27257.554 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=84.629 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21647.471 grad(E)=1.657 E(BOND)=682.341 E(ANGL)=235.927 | | E(DIHE)=2811.398 E(IMPR)=52.307 E(VDW )=1737.329 E(ELEC)=-27255.100 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=84.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21651.807 grad(E)=1.486 E(BOND)=682.712 E(ANGL)=234.722 | | E(DIHE)=2811.650 E(IMPR)=52.187 E(VDW )=1738.319 E(ELEC)=-27259.436 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=84.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21651.815 grad(E)=1.423 E(BOND)=682.655 E(ANGL)=234.747 | | E(DIHE)=2811.639 E(IMPR)=52.079 E(VDW )=1738.273 E(ELEC)=-27259.257 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=84.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.963 grad(E)=0.971 E(BOND)=682.588 E(ANGL)=234.070 | | E(DIHE)=2811.633 E(IMPR)=51.178 E(VDW )=1739.233 E(ELEC)=-27262.565 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=84.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21656.357 grad(E)=1.242 E(BOND)=682.928 E(ANGL)=233.985 | | E(DIHE)=2811.644 E(IMPR)=51.510 E(VDW )=1739.674 E(ELEC)=-27263.940 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=84.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21659.729 grad(E)=1.432 E(BOND)=683.338 E(ANGL)=233.999 | | E(DIHE)=2811.354 E(IMPR)=51.779 E(VDW )=1741.110 E(ELEC)=-27269.011 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=84.045 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21659.731 grad(E)=1.395 E(BOND)=683.309 E(ANGL)=233.986 | | E(DIHE)=2811.361 E(IMPR)=51.720 E(VDW )=1741.071 E(ELEC)=-27268.883 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=84.050 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.323 grad(E)=1.166 E(BOND)=683.789 E(ANGL)=234.486 | | E(DIHE)=2810.799 E(IMPR)=51.500 E(VDW )=1742.791 E(ELEC)=-27274.281 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=83.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21663.338 grad(E)=1.243 E(BOND)=683.874 E(ANGL)=234.556 | | E(DIHE)=2810.762 E(IMPR)=51.622 E(VDW )=1742.917 E(ELEC)=-27274.656 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=83.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.142 grad(E)=1.048 E(BOND)=682.912 E(ANGL)=234.485 | | E(DIHE)=2810.554 E(IMPR)=51.483 E(VDW )=1744.675 E(ELEC)=-27278.731 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=83.799 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21667.601 grad(E)=1.436 E(BOND)=682.819 E(ANGL)=234.714 | | E(DIHE)=2810.461 E(IMPR)=52.098 E(VDW )=1745.578 E(ELEC)=-27280.713 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=83.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.534 grad(E)=1.554 E(BOND)=681.704 E(ANGL)=234.759 | | E(DIHE)=2810.394 E(IMPR)=52.182 E(VDW )=1748.655 E(ELEC)=-27285.622 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=83.716 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21670.850 grad(E)=1.136 E(BOND)=681.771 E(ANGL)=234.613 | | E(DIHE)=2810.405 E(IMPR)=51.523 E(VDW )=1747.898 E(ELEC)=-27284.459 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=83.725 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.664 grad(E)=0.801 E(BOND)=680.746 E(ANGL)=234.226 | | E(DIHE)=2810.279 E(IMPR)=51.074 E(VDW )=1749.485 E(ELEC)=-27286.870 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=83.729 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21674.152 grad(E)=1.091 E(BOND)=680.511 E(ANGL)=234.242 | | E(DIHE)=2810.211 E(IMPR)=51.334 E(VDW )=1750.513 E(ELEC)=-27288.375 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=83.735 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21675.094 grad(E)=2.058 E(BOND)=680.972 E(ANGL)=234.507 | | E(DIHE)=2810.033 E(IMPR)=52.447 E(VDW )=1753.181 E(ELEC)=-27293.721 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=83.810 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-21675.954 grad(E)=1.133 E(BOND)=680.591 E(ANGL)=234.286 | | E(DIHE)=2810.100 E(IMPR)=51.084 E(VDW )=1752.071 E(ELEC)=-27291.537 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=83.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21678.344 grad(E)=0.771 E(BOND)=680.992 E(ANGL)=234.355 | | E(DIHE)=2810.021 E(IMPR)=50.452 E(VDW )=1753.753 E(ELEC)=-27295.404 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=83.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21678.629 grad(E)=1.004 E(BOND)=681.408 E(ANGL)=234.536 | | E(DIHE)=2809.993 E(IMPR)=50.608 E(VDW )=1754.589 E(ELEC)=-27297.274 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=83.869 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21681.572 grad(E)=0.712 E(BOND)=681.731 E(ANGL)=234.204 | | E(DIHE)=2809.986 E(IMPR)=50.017 E(VDW )=1756.686 E(ELEC)=-27301.754 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=83.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-21682.140 grad(E)=0.981 E(BOND)=682.382 E(ANGL)=234.275 | | E(DIHE)=2809.998 E(IMPR)=50.222 E(VDW )=1758.148 E(ELEC)=-27304.766 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=83.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-21685.252 grad(E)=1.113 E(BOND)=682.527 E(ANGL)=233.178 | | E(DIHE)=2809.969 E(IMPR)=50.506 E(VDW )=1761.417 E(ELEC)=-27310.561 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=83.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21685.268 grad(E)=1.036 E(BOND)=682.440 E(ANGL)=233.201 | | E(DIHE)=2809.969 E(IMPR)=50.405 E(VDW )=1761.190 E(ELEC)=-27310.174 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=83.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21685.145 grad(E)=2.334 E(BOND)=683.152 E(ANGL)=232.559 | | E(DIHE)=2810.012 E(IMPR)=53.217 E(VDW )=1764.422 E(ELEC)=-27316.319 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=84.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-21686.802 grad(E)=1.015 E(BOND)=682.572 E(ANGL)=232.755 | | E(DIHE)=2809.984 E(IMPR)=50.580 E(VDW )=1762.746 E(ELEC)=-27313.190 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=84.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21688.912 grad(E)=0.674 E(BOND)=682.686 E(ANGL)=232.354 | | E(DIHE)=2810.014 E(IMPR)=50.514 E(VDW )=1764.297 E(ELEC)=-27316.552 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=84.076 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21689.408 grad(E)=0.901 E(BOND)=683.178 E(ANGL)=232.280 | | E(DIHE)=2810.049 E(IMPR)=50.889 E(VDW )=1765.534 E(ELEC)=-27319.150 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=84.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21691.171 grad(E)=1.324 E(BOND)=683.517 E(ANGL)=232.455 | | E(DIHE)=2810.007 E(IMPR)=51.215 E(VDW )=1767.787 E(ELEC)=-27324.005 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=84.114 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21691.207 grad(E)=1.153 E(BOND)=683.427 E(ANGL)=232.403 | | E(DIHE)=2810.011 E(IMPR)=51.005 E(VDW )=1767.499 E(ELEC)=-27323.399 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=84.114 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21693.259 grad(E)=0.767 E(BOND)=683.810 E(ANGL)=232.688 | | E(DIHE)=2809.988 E(IMPR)=50.401 E(VDW )=1769.521 E(ELEC)=-27327.536 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=84.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21693.301 grad(E)=0.872 E(BOND)=683.946 E(ANGL)=232.784 | | E(DIHE)=2809.987 E(IMPR)=50.463 E(VDW )=1769.861 E(ELEC)=-27328.212 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=84.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.097 grad(E)=0.631 E(BOND)=683.552 E(ANGL)=232.380 | | E(DIHE)=2809.971 E(IMPR)=50.153 E(VDW )=1771.281 E(ELEC)=-27330.300 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=84.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.699 grad(E)=0.910 E(BOND)=683.485 E(ANGL)=232.208 | | E(DIHE)=2809.969 E(IMPR)=50.413 E(VDW )=1772.750 E(ELEC)=-27332.392 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=83.972 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21697.252 grad(E)=1.361 E(BOND)=682.627 E(ANGL)=231.850 | | E(DIHE)=2809.920 E(IMPR)=50.632 E(VDW )=1775.981 E(ELEC)=-27336.079 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=83.953 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21697.472 grad(E)=0.979 E(BOND)=682.722 E(ANGL)=231.842 | | E(DIHE)=2809.927 E(IMPR)=50.207 E(VDW )=1775.122 E(ELEC)=-27335.121 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=83.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21699.139 grad(E)=0.870 E(BOND)=682.549 E(ANGL)=231.830 | | E(DIHE)=2810.114 E(IMPR)=49.810 E(VDW )=1777.635 E(ELEC)=-27338.818 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=83.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21699.145 grad(E)=0.819 E(BOND)=682.535 E(ANGL)=231.816 | | E(DIHE)=2810.103 E(IMPR)=49.774 E(VDW )=1777.490 E(ELEC)=-27338.610 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=83.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21700.681 grad(E)=0.597 E(BOND)=682.635 E(ANGL)=231.782 | | E(DIHE)=2810.208 E(IMPR)=49.513 E(VDW )=1779.180 E(ELEC)=-27341.718 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=83.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21700.854 grad(E)=0.786 E(BOND)=682.838 E(ANGL)=231.870 | | E(DIHE)=2810.264 E(IMPR)=49.646 E(VDW )=1779.984 E(ELEC)=-27343.166 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=83.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21701.937 grad(E)=1.247 E(BOND)=683.373 E(ANGL)=231.638 | | E(DIHE)=2810.382 E(IMPR)=50.197 E(VDW )=1782.268 E(ELEC)=-27347.532 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=83.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21702.057 grad(E)=0.929 E(BOND)=683.178 E(ANGL)=231.651 | | E(DIHE)=2810.352 E(IMPR)=49.806 E(VDW )=1781.712 E(ELEC)=-27346.486 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=83.966 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.578 grad(E)=0.647 E(BOND)=683.394 E(ANGL)=231.300 | | E(DIHE)=2810.465 E(IMPR)=49.546 E(VDW )=1783.425 E(ELEC)=-27349.471 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=83.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21703.692 grad(E)=0.814 E(BOND)=683.580 E(ANGL)=231.240 | | E(DIHE)=2810.507 E(IMPR)=49.690 E(VDW )=1784.051 E(ELEC)=-27350.539 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=84.010 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21705.262 grad(E)=0.687 E(BOND)=683.530 E(ANGL)=230.878 | | E(DIHE)=2810.559 E(IMPR)=49.534 E(VDW )=1785.861 E(ELEC)=-27353.411 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=84.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21705.368 grad(E)=0.876 E(BOND)=683.615 E(ANGL)=230.822 | | E(DIHE)=2810.580 E(IMPR)=49.715 E(VDW )=1786.483 E(ELEC)=-27354.374 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=84.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21706.779 grad(E)=0.903 E(BOND)=684.078 E(ANGL)=230.724 | | E(DIHE)=2810.423 E(IMPR)=49.995 E(VDW )=1789.048 E(ELEC)=-27358.855 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=84.169 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21706.815 grad(E)=0.770 E(BOND)=683.967 E(ANGL)=230.707 | | E(DIHE)=2810.443 E(IMPR)=49.814 E(VDW )=1788.690 E(ELEC)=-27358.242 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=84.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.279 grad(E)=0.549 E(BOND)=684.395 E(ANGL)=230.590 | | E(DIHE)=2810.346 E(IMPR)=49.772 E(VDW )=1790.437 E(ELEC)=-27361.670 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=84.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21708.436 grad(E)=0.718 E(BOND)=684.739 E(ANGL)=230.634 | | E(DIHE)=2810.307 E(IMPR)=49.984 E(VDW )=1791.245 E(ELEC)=-27363.222 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=84.204 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21709.627 grad(E)=0.987 E(BOND)=685.255 E(ANGL)=230.430 | | E(DIHE)=2810.340 E(IMPR)=50.169 E(VDW )=1793.362 E(ELEC)=-27367.101 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=84.243 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21709.656 grad(E)=0.848 E(BOND)=685.143 E(ANGL)=230.432 | | E(DIHE)=2810.334 E(IMPR)=50.030 E(VDW )=1793.072 E(ELEC)=-27366.579 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=84.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21710.760 grad(E)=0.822 E(BOND)=685.401 E(ANGL)=230.201 | | E(DIHE)=2810.355 E(IMPR)=50.003 E(VDW )=1794.895 E(ELEC)=-27369.544 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=84.267 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21710.770 grad(E)=0.747 E(BOND)=685.358 E(ANGL)=230.208 | | E(DIHE)=2810.353 E(IMPR)=49.937 E(VDW )=1794.734 E(ELEC)=-27369.286 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=84.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.014 grad(E)=0.541 E(BOND)=685.164 E(ANGL)=229.943 | | E(DIHE)=2810.339 E(IMPR)=49.699 E(VDW )=1796.103 E(ELEC)=-27371.199 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=84.271 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21712.313 grad(E)=0.768 E(BOND)=685.192 E(ANGL)=229.855 | | E(DIHE)=2810.334 E(IMPR)=49.852 E(VDW )=1797.202 E(ELEC)=-27372.702 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=84.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21713.132 grad(E)=1.339 E(BOND)=685.125 E(ANGL)=229.706 | | E(DIHE)=2810.319 E(IMPR)=50.376 E(VDW )=1799.836 E(ELEC)=-27376.525 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=84.265 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21713.364 grad(E)=0.877 E(BOND)=685.068 E(ANGL)=229.696 | | E(DIHE)=2810.322 E(IMPR)=49.869 E(VDW )=1798.984 E(ELEC)=-27375.305 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=84.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21714.686 grad(E)=0.533 E(BOND)=685.087 E(ANGL)=229.659 | | E(DIHE)=2810.292 E(IMPR)=49.613 E(VDW )=1800.817 E(ELEC)=-27378.190 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=84.240 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21714.782 grad(E)=0.652 E(BOND)=685.187 E(ANGL)=229.712 | | E(DIHE)=2810.285 E(IMPR)=49.712 E(VDW )=1801.469 E(ELEC)=-27379.198 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=84.232 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.960 grad(E)=0.451 E(BOND)=685.055 E(ANGL)=229.736 | | E(DIHE)=2810.188 E(IMPR)=49.614 E(VDW )=1802.929 E(ELEC)=-27381.422 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=84.181 | | 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-21716.374 grad(E)=0.620 E(BOND)=685.236 E(ANGL)=229.959 | | E(DIHE)=2810.096 E(IMPR)=49.757 E(VDW )=1804.472 E(ELEC)=-27383.724 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=84.131 | | 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= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-21717.395 grad(E)=0.993 E(BOND)=685.185 E(ANGL)=229.852 | | E(DIHE)=2809.876 E(IMPR)=50.180 E(VDW )=1807.452 E(ELEC)=-27387.613 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=84.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21717.491 grad(E)=0.754 E(BOND)=685.117 E(ANGL)=229.821 | | E(DIHE)=2809.923 E(IMPR)=49.906 E(VDW )=1806.768 E(ELEC)=-27386.732 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=84.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21718.392 grad(E)=0.866 E(BOND)=685.089 E(ANGL)=229.647 | | E(DIHE)=2809.837 E(IMPR)=49.980 E(VDW )=1809.210 E(ELEC)=-27389.829 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=83.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21718.427 grad(E)=0.716 E(BOND)=685.057 E(ANGL)=229.650 | | E(DIHE)=2809.850 E(IMPR)=49.856 E(VDW )=1808.811 E(ELEC)=-27389.328 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=83.940 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.476 grad(E)=0.555 E(BOND)=685.167 E(ANGL)=229.661 | | E(DIHE)=2809.920 E(IMPR)=49.592 E(VDW )=1810.746 E(ELEC)=-27392.232 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=83.860 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21719.537 grad(E)=0.692 E(BOND)=685.261 E(ANGL)=229.703 | | E(DIHE)=2809.944 E(IMPR)=49.663 E(VDW )=1811.349 E(ELEC)=-27393.127 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=83.836 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21720.520 grad(E)=0.832 E(BOND)=685.760 E(ANGL)=230.021 | | E(DIHE)=2809.972 E(IMPR)=49.638 E(VDW )=1813.782 E(ELEC)=-27397.297 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=83.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21720.523 grad(E)=0.788 E(BOND)=685.723 E(ANGL)=229.996 | | E(DIHE)=2809.971 E(IMPR)=49.609 E(VDW )=1813.657 E(ELEC)=-27397.084 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=83.771 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.517 grad(E)=0.629 E(BOND)=686.138 E(ANGL)=230.255 | | E(DIHE)=2809.889 E(IMPR)=49.455 E(VDW )=1815.974 E(ELEC)=-27400.775 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=83.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21721.517 grad(E)=0.635 E(BOND)=686.143 E(ANGL)=230.259 | | E(DIHE)=2809.889 E(IMPR)=49.459 E(VDW )=1815.995 E(ELEC)=-27400.809 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=83.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.517 grad(E)=0.448 E(BOND)=686.144 E(ANGL)=230.016 | | E(DIHE)=2809.899 E(IMPR)=49.360 E(VDW )=1817.431 E(ELEC)=-27402.901 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=83.739 | | 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 825586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.927 grad(E)=0.628 E(BOND)=686.423 E(ANGL)=229.921 | | E(DIHE)=2809.921 E(IMPR)=49.492 E(VDW )=1819.135 E(ELEC)=-27405.343 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=83.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-21723.590 grad(E)=1.237 E(BOND)=686.636 E(ANGL)=229.389 | | E(DIHE)=2810.080 E(IMPR)=50.508 E(VDW )=1822.192 E(ELEC)=-27409.916 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=83.667 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21723.836 grad(E)=0.785 E(BOND)=686.466 E(ANGL)=229.514 | | E(DIHE)=2810.022 E(IMPR)=49.862 E(VDW )=1821.137 E(ELEC)=-27408.355 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=83.690 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21724.793 grad(E)=0.607 E(BOND)=686.568 E(ANGL)=229.341 | | E(DIHE)=2810.109 E(IMPR)=49.881 E(VDW )=1823.225 E(ELEC)=-27411.404 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=83.613 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21724.796 grad(E)=0.640 E(BOND)=686.586 E(ANGL)=229.339 | | E(DIHE)=2810.114 E(IMPR)=49.910 E(VDW )=1823.345 E(ELEC)=-27411.577 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=83.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.710 grad(E)=0.485 E(BOND)=686.665 E(ANGL)=229.455 | | E(DIHE)=2810.104 E(IMPR)=49.763 E(VDW )=1824.859 E(ELEC)=-27413.948 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=83.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21725.910 grad(E)=0.698 E(BOND)=686.838 E(ANGL)=229.615 | | E(DIHE)=2810.102 E(IMPR)=49.910 E(VDW )=1825.982 E(ELEC)=-27415.683 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=83.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21726.830 grad(E)=0.888 E(BOND)=686.979 E(ANGL)=229.936 | | E(DIHE)=2809.980 E(IMPR)=50.049 E(VDW )=1828.520 E(ELEC)=-27419.536 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=83.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21726.858 grad(E)=0.749 E(BOND)=686.923 E(ANGL)=229.867 | | E(DIHE)=2809.997 E(IMPR)=49.925 E(VDW )=1828.140 E(ELEC)=-27418.965 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=83.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.873 grad(E)=0.575 E(BOND)=686.808 E(ANGL)=229.926 | | E(DIHE)=2809.995 E(IMPR)=49.739 E(VDW )=1830.243 E(ELEC)=-27421.852 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=83.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21727.878 grad(E)=0.616 E(BOND)=686.816 E(ANGL)=229.942 | | E(DIHE)=2809.996 E(IMPR)=49.767 E(VDW )=1830.403 E(ELEC)=-27422.069 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=83.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.764 grad(E)=0.519 E(BOND)=686.389 E(ANGL)=229.554 | | E(DIHE)=2810.138 E(IMPR)=49.743 E(VDW )=1831.936 E(ELEC)=-27423.837 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=83.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21728.844 grad(E)=0.684 E(BOND)=686.292 E(ANGL)=229.442 | | E(DIHE)=2810.197 E(IMPR)=49.879 E(VDW )=1832.559 E(ELEC)=-27424.545 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=83.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.668 grad(E)=0.673 E(BOND)=686.241 E(ANGL)=229.186 | | E(DIHE)=2810.261 E(IMPR)=49.950 E(VDW )=1834.737 E(ELEC)=-27427.419 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=83.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21729.686 grad(E)=0.581 E(BOND)=686.221 E(ANGL)=229.203 | | E(DIHE)=2810.252 E(IMPR)=49.864 E(VDW )=1834.458 E(ELEC)=-27427.055 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=83.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.583 grad(E)=0.398 E(BOND)=686.536 E(ANGL)=229.272 | | E(DIHE)=2810.235 E(IMPR)=49.713 E(VDW )=1835.737 E(ELEC)=-27429.488 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=83.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.848 grad(E)=0.545 E(BOND)=687.034 E(ANGL)=229.469 | | E(DIHE)=2810.224 E(IMPR)=49.750 E(VDW )=1836.924 E(ELEC)=-27431.710 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=83.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-21731.798 grad(E)=0.749 E(BOND)=687.557 E(ANGL)=229.328 | | E(DIHE)=2810.296 E(IMPR)=49.840 E(VDW )=1839.035 E(ELEC)=-27435.560 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=83.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21731.802 grad(E)=0.698 E(BOND)=687.502 E(ANGL)=229.325 | | E(DIHE)=2810.291 E(IMPR)=49.803 E(VDW )=1838.894 E(ELEC)=-27435.304 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=83.872 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.259 grad(E)=1.004 E(BOND)=687.829 E(ANGL)=229.185 | | E(DIHE)=2810.394 E(IMPR)=50.009 E(VDW )=1840.937 E(ELEC)=-27438.405 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=83.930 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21732.430 grad(E)=0.615 E(BOND)=687.668 E(ANGL)=229.200 | | E(DIHE)=2810.358 E(IMPR)=49.704 E(VDW )=1840.232 E(ELEC)=-27437.345 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=83.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-21733.174 grad(E)=0.424 E(BOND)=687.549 E(ANGL)=229.056 | | E(DIHE)=2810.358 E(IMPR)=49.570 E(VDW )=1841.311 E(ELEC)=-27438.685 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=83.885 | | 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= 0.0002 ----------------------- | Etotal =-21733.471 grad(E)=0.573 E(BOND)=687.588 E(ANGL)=229.006 | | E(DIHE)=2810.365 E(IMPR)=49.645 E(VDW )=1842.560 E(ELEC)=-27440.213 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=83.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21734.245 grad(E)=0.750 E(BOND)=688.095 E(ANGL)=229.134 | | E(DIHE)=2810.198 E(IMPR)=49.892 E(VDW )=1844.517 E(ELEC)=-27443.513 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=83.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21734.261 grad(E)=0.653 E(BOND)=688.007 E(ANGL)=229.100 | | E(DIHE)=2810.218 E(IMPR)=49.795 E(VDW )=1844.270 E(ELEC)=-27443.101 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=83.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21734.871 grad(E)=0.710 E(BOND)=688.552 E(ANGL)=229.348 | | E(DIHE)=2810.162 E(IMPR)=49.890 E(VDW )=1845.954 E(ELEC)=-27446.173 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=83.703 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21734.905 grad(E)=0.565 E(BOND)=688.422 E(ANGL)=229.283 | | E(DIHE)=2810.171 E(IMPR)=49.777 E(VDW )=1845.637 E(ELEC)=-27445.601 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=83.716 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21735.594 grad(E)=0.388 E(BOND)=688.388 E(ANGL)=229.332 | | E(DIHE)=2810.211 E(IMPR)=49.617 E(VDW )=1846.661 E(ELEC)=-27447.206 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=83.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21735.751 grad(E)=0.531 E(BOND)=688.468 E(ANGL)=229.431 | | E(DIHE)=2810.243 E(IMPR)=49.674 E(VDW )=1847.441 E(ELEC)=-27448.412 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=83.658 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21736.550 grad(E)=0.601 E(BOND)=688.003 E(ANGL)=229.295 | | E(DIHE)=2810.398 E(IMPR)=49.725 E(VDW )=1848.904 E(ELEC)=-27450.172 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=83.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21736.554 grad(E)=0.645 E(BOND)=687.984 E(ANGL)=229.295 | | E(DIHE)=2810.410 E(IMPR)=49.756 E(VDW )=1849.013 E(ELEC)=-27450.301 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=83.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21736.964 grad(E)=0.878 E(BOND)=687.681 E(ANGL)=229.183 | | E(DIHE)=2810.510 E(IMPR)=50.014 E(VDW )=1850.474 E(ELEC)=-27452.020 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=83.506 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21737.093 grad(E)=0.552 E(BOND)=687.741 E(ANGL)=229.189 | | E(DIHE)=2810.476 E(IMPR)=49.744 E(VDW )=1849.989 E(ELEC)=-27451.456 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=83.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-21737.709 grad(E)=0.374 E(BOND)=687.787 E(ANGL)=229.098 | | E(DIHE)=2810.464 E(IMPR)=49.707 E(VDW )=1850.616 E(ELEC)=-27452.574 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=83.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-21737.962 grad(E)=0.493 E(BOND)=688.007 E(ANGL)=229.095 | | E(DIHE)=2810.453 E(IMPR)=49.834 E(VDW )=1851.360 E(ELEC)=-27453.875 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=83.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21738.695 grad(E)=0.532 E(BOND)=688.299 E(ANGL)=229.192 | | E(DIHE)=2810.487 E(IMPR)=50.011 E(VDW )=1852.366 E(ELEC)=-27456.137 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=83.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21738.698 grad(E)=0.566 E(BOND)=688.331 E(ANGL)=229.207 | | E(DIHE)=2810.490 E(IMPR)=50.046 E(VDW )=1852.435 E(ELEC)=-27456.289 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=83.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21739.169 grad(E)=0.758 E(BOND)=688.444 E(ANGL)=229.128 | | E(DIHE)=2810.536 E(IMPR)=50.300 E(VDW )=1853.539 E(ELEC)=-27458.136 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=83.357 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21739.239 grad(E)=0.538 E(BOND)=688.374 E(ANGL)=229.123 | | E(DIHE)=2810.523 E(IMPR)=50.111 E(VDW )=1853.243 E(ELEC)=-27457.648 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=83.373 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21739.873 grad(E)=0.388 E(BOND)=688.326 E(ANGL)=228.856 | | E(DIHE)=2810.658 E(IMPR)=49.949 E(VDW )=1853.961 E(ELEC)=-27458.629 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=83.315 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21739.926 grad(E)=0.497 E(BOND)=688.358 E(ANGL)=228.785 | | E(DIHE)=2810.711 E(IMPR)=49.987 E(VDW )=1854.242 E(ELEC)=-27459.005 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=83.293 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21740.628 grad(E)=0.445 E(BOND)=688.426 E(ANGL)=228.581 | | E(DIHE)=2810.805 E(IMPR)=49.744 E(VDW )=1855.000 E(ELEC)=-27460.163 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=83.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21740.660 grad(E)=0.547 E(BOND)=688.491 E(ANGL)=228.556 | | E(DIHE)=2810.832 E(IMPR)=49.748 E(VDW )=1855.205 E(ELEC)=-27460.468 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=83.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21740.970 grad(E)=0.911 E(BOND)=688.867 E(ANGL)=228.783 | | E(DIHE)=2810.871 E(IMPR)=49.970 E(VDW )=1856.216 E(ELEC)=-27462.549 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=83.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21741.126 grad(E)=0.542 E(BOND)=688.689 E(ANGL)=228.673 | | E(DIHE)=2810.855 E(IMPR)=49.695 E(VDW )=1855.842 E(ELEC)=-27461.789 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=83.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.724 grad(E)=0.387 E(BOND)=688.874 E(ANGL)=228.920 | | E(DIHE)=2810.906 E(IMPR)=49.598 E(VDW )=1856.510 E(ELEC)=-27463.345 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=83.102 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21741.786 grad(E)=0.504 E(BOND)=689.021 E(ANGL)=229.070 | | E(DIHE)=2810.930 E(IMPR)=49.641 E(VDW )=1856.811 E(ELEC)=-27464.032 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=83.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21742.182 grad(E)=0.711 E(BOND)=689.038 E(ANGL)=229.123 | | E(DIHE)=2810.999 E(IMPR)=49.813 E(VDW )=1857.636 E(ELEC)=-27465.529 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=83.062 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21742.223 grad(E)=0.532 E(BOND)=689.014 E(ANGL)=229.098 | | E(DIHE)=2810.983 E(IMPR)=49.676 E(VDW )=1857.441 E(ELEC)=-27465.179 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=83.067 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21742.815 grad(E)=0.365 E(BOND)=688.851 E(ANGL)=228.937 | | E(DIHE)=2810.971 E(IMPR)=49.620 E(VDW )=1858.015 E(ELEC)=-27465.984 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=83.077 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21742.901 grad(E)=0.484 E(BOND)=688.840 E(ANGL)=228.901 | | E(DIHE)=2810.966 E(IMPR)=49.683 E(VDW )=1858.338 E(ELEC)=-27466.426 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=83.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21743.329 grad(E)=0.674 E(BOND)=688.849 E(ANGL)=228.801 | | E(DIHE)=2810.958 E(IMPR)=49.841 E(VDW )=1858.939 E(ELEC)=-27467.524 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=83.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21743.355 grad(E)=0.536 E(BOND)=688.827 E(ANGL)=228.808 | | E(DIHE)=2810.959 E(IMPR)=49.739 E(VDW )=1858.822 E(ELEC)=-27467.314 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=83.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21743.903 grad(E)=0.355 E(BOND)=688.916 E(ANGL)=228.841 | | E(DIHE)=2810.961 E(IMPR)=49.601 E(VDW )=1859.251 E(ELEC)=-27468.307 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=83.183 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21743.927 grad(E)=0.424 E(BOND)=688.976 E(ANGL)=228.874 | | E(DIHE)=2810.962 E(IMPR)=49.615 E(VDW )=1859.364 E(ELEC)=-27468.562 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=83.199 | | 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= 0.0002 ----------------------- | Etotal =-21744.433 grad(E)=0.338 E(BOND)=688.993 E(ANGL)=228.945 | | E(DIHE)=2810.938 E(IMPR)=49.605 E(VDW )=1859.707 E(ELEC)=-27469.564 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=83.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.536 grad(E)=0.492 E(BOND)=689.085 E(ANGL)=229.043 | | E(DIHE)=2810.924 E(IMPR)=49.702 E(VDW )=1859.951 E(ELEC)=-27470.259 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=83.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21744.836 grad(E)=0.827 E(BOND)=689.205 E(ANGL)=229.118 | | E(DIHE)=2810.928 E(IMPR)=49.930 E(VDW )=1860.584 E(ELEC)=-27471.730 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=83.399 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21744.939 grad(E)=0.523 E(BOND)=689.128 E(ANGL)=229.069 | | E(DIHE)=2810.925 E(IMPR)=49.715 E(VDW )=1860.368 E(ELEC)=-27471.236 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=83.370 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21745.418 grad(E)=0.375 E(BOND)=689.008 E(ANGL)=228.992 | | E(DIHE)=2810.897 E(IMPR)=49.661 E(VDW )=1860.799 E(ELEC)=-27471.869 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=83.399 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21745.434 grad(E)=0.444 E(BOND)=689.002 E(ANGL)=228.989 | | E(DIHE)=2810.891 E(IMPR)=49.699 E(VDW )=1860.898 E(ELEC)=-27472.010 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=83.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21745.941 grad(E)=0.302 E(BOND)=688.846 E(ANGL)=228.882 | | E(DIHE)=2810.778 E(IMPR)=49.722 E(VDW )=1861.271 E(ELEC)=-27472.496 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=83.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21746.047 grad(E)=0.409 E(BOND)=688.821 E(ANGL)=228.859 | | E(DIHE)=2810.702 E(IMPR)=49.838 E(VDW )=1861.542 E(ELEC)=-27472.838 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=83.398 | | 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= 179 ------ stepsize= 0.0004 ----------------------- | Etotal =-21746.626 grad(E)=0.397 E(BOND)=688.946 E(ANGL)=228.811 | | E(DIHE)=2810.719 E(IMPR)=49.772 E(VDW )=1862.112 E(ELEC)=-27474.082 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=83.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21746.634 grad(E)=0.447 E(BOND)=688.987 E(ANGL)=228.821 | | E(DIHE)=2810.721 E(IMPR)=49.786 E(VDW )=1862.190 E(ELEC)=-27474.248 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=83.385 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21746.849 grad(E)=0.856 E(BOND)=689.596 E(ANGL)=228.718 | | E(DIHE)=2810.817 E(IMPR)=50.035 E(VDW )=1862.772 E(ELEC)=-27475.941 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=83.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21746.994 grad(E)=0.494 E(BOND)=689.322 E(ANGL)=228.732 | | E(DIHE)=2810.779 E(IMPR)=49.781 E(VDW )=1862.543 E(ELEC)=-27475.285 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=83.382 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21747.444 grad(E)=0.326 E(BOND)=689.702 E(ANGL)=228.587 | | E(DIHE)=2810.779 E(IMPR)=49.729 E(VDW )=1862.851 E(ELEC)=-27476.231 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=83.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21747.475 grad(E)=0.403 E(BOND)=689.865 E(ANGL)=228.561 | | E(DIHE)=2810.780 E(IMPR)=49.766 E(VDW )=1862.958 E(ELEC)=-27476.551 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=83.395 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21747.889 grad(E)=0.367 E(BOND)=689.835 E(ANGL)=228.417 | | E(DIHE)=2810.703 E(IMPR)=49.744 E(VDW )=1863.125 E(ELEC)=-27476.887 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=83.442 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21747.929 grad(E)=0.492 E(BOND)=689.858 E(ANGL)=228.380 | | E(DIHE)=2810.672 E(IMPR)=49.802 E(VDW )=1863.198 E(ELEC)=-27477.026 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=83.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21748.259 grad(E)=0.581 E(BOND)=689.765 E(ANGL)=228.307 | | E(DIHE)=2810.662 E(IMPR)=49.798 E(VDW )=1863.298 E(ELEC)=-27477.399 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=83.574 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.285 grad(E)=0.445 E(BOND)=689.768 E(ANGL)=228.312 | | E(DIHE)=2810.664 E(IMPR)=49.734 E(VDW )=1863.275 E(ELEC)=-27477.320 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=83.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21748.693 grad(E)=0.332 E(BOND)=689.615 E(ANGL)=228.274 | | E(DIHE)=2810.713 E(IMPR)=49.716 E(VDW )=1863.242 E(ELEC)=-27477.643 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=83.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21748.770 grad(E)=0.466 E(BOND)=689.567 E(ANGL)=228.283 | | E(DIHE)=2810.746 E(IMPR)=49.802 E(VDW )=1863.224 E(ELEC)=-27477.855 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=83.706 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21749.124 grad(E)=0.556 E(BOND)=689.445 E(ANGL)=228.395 | | E(DIHE)=2810.748 E(IMPR)=50.003 E(VDW )=1863.137 E(ELEC)=-27478.442 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=83.827 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21749.152 grad(E)=0.426 E(BOND)=689.451 E(ANGL)=228.358 | | E(DIHE)=2810.747 E(IMPR)=49.894 E(VDW )=1863.154 E(ELEC)=-27478.318 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=83.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21749.582 grad(E)=0.299 E(BOND)=689.274 E(ANGL)=228.431 | | E(DIHE)=2810.708 E(IMPR)=49.905 E(VDW )=1863.059 E(ELEC)=-27478.525 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=83.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21749.641 grad(E)=0.398 E(BOND)=689.231 E(ANGL)=228.501 | | E(DIHE)=2810.688 E(IMPR)=49.990 E(VDW )=1863.012 E(ELEC)=-27478.633 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=83.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21750.065 grad(E)=0.449 E(BOND)=688.972 E(ANGL)=228.585 | | E(DIHE)=2810.576 E(IMPR)=50.056 E(VDW )=1862.712 E(ELEC)=-27478.503 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=83.813 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21750.065 grad(E)=0.447 E(BOND)=688.973 E(ANGL)=228.584 | | E(DIHE)=2810.577 E(IMPR)=50.054 E(VDW )=1862.713 E(ELEC)=-27478.503 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=83.813 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21750.313 grad(E)=0.660 E(BOND)=688.873 E(ANGL)=228.606 | | E(DIHE)=2810.592 E(IMPR)=50.211 E(VDW )=1862.375 E(ELEC)=-27478.449 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=83.758 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21750.365 grad(E)=0.448 E(BOND)=688.881 E(ANGL)=228.586 | | E(DIHE)=2810.587 E(IMPR)=50.078 E(VDW )=1862.473 E(ELEC)=-27478.466 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=83.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21750.774 grad(E)=0.288 E(BOND)=688.820 E(ANGL)=228.558 | | E(DIHE)=2810.663 E(IMPR)=49.947 E(VDW )=1862.249 E(ELEC)=-27478.454 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=83.720 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21750.836 grad(E)=0.373 E(BOND)=688.841 E(ANGL)=228.575 | | E(DIHE)=2810.708 E(IMPR)=49.943 E(VDW )=1862.125 E(ELEC)=-27478.445 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=83.689 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.753 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.653 E(NOE)= 21.302 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.753 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.653 E(NOE)= 21.302 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.753 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.653 E(NOE)= 21.302 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.753 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.653 E(NOE)= 21.302 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.955 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.245 E(NOE)= 2.992 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.376 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.236 E(NOE)= 2.788 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.496 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.226 E(NOE)= 2.543 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.206 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.216 E(NOE)= 2.338 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.391 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.221 E(NOE)= 2.433 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.295 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.215 E(NOE)= 2.305 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.567 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.217 E(NOE)= 2.358 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.753 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.653 E(NOE)= 21.302 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.332 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.232 E(NOE)= 2.687 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 9 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 9 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 9.00000 (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= 2.922 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.122 E(NOE)= 0.746 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.939 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.139 E(NOE)= 0.965 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.762 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.955 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.245 E(NOE)= 2.992 ========== 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)= 1.256 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.376 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.236 E(NOE)= 2.788 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.228 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.118 E(NOE)= 0.692 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.578 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.128 E(NOE)= 0.820 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.450 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.150 E(NOE)= 1.125 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.824 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.124 E(NOE)= 0.767 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.496 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.226 E(NOE)= 2.543 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.709 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.159 E(NOE)= 1.266 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.925 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.165 E(NOE)= 1.353 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.295 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.125 E(NOE)= 0.783 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.206 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.216 E(NOE)= 2.338 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.685 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.115 E(NOE)= 0.658 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.130 ========== spectrum 1 restraint 279 ========== set-i-atoms 42 VAL HB set-j-atoms 72 PHE HA R= 4.204 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.164 E(NOE)= 1.352 ========== spectrum 1 restraint 347 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG1 R= 4.226 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.126 E(NOE)= 0.790 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.650 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.693 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.123 E(NOE)= 0.753 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.585 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.922 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.531 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.171 E(NOE)= 1.466 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.566 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.146 E(NOE)= 1.063 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.459 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.159 E(NOE)= 1.267 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.416 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.116 E(NOE)= 0.668 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.494 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.194 E(NOE)= 1.881 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.617 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.137 E(NOE)= 0.938 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.356 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.146 E(NOE)= 1.065 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.422 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.182 E(NOE)= 1.651 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.391 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.221 E(NOE)= 2.433 ========== 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)= 2.305 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.247 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.147 E(NOE)= 1.076 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.567 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.217 E(NOE)= 2.358 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.753 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.653 E(NOE)= 21.302 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.332 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.232 E(NOE)= 2.687 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.241 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.141 E(NOE)= 0.993 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 41 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 41 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 41.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.337665E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.575 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.575107 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.276 1.329 -0.053 0.691 250.000 ( 80 N | 80 CA ) 1.400 1.458 -0.058 0.851 250.000 ( 123 N | 123 CA ) 1.402 1.458 -0.056 0.774 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188151E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 105.682 111.140 -5.457 2.268 250.000 ( 15 N | 15 CA | 15 C ) 106.069 111.140 -5.071 1.958 250.000 ( 25 HN | 25 N | 25 CA ) 112.912 119.237 -6.325 0.609 50.000 ( 30 HN | 30 N | 30 CA ) 114.153 119.237 -5.083 0.394 50.000 ( 31 HN | 31 N | 31 CA ) 113.173 119.237 -6.063 0.560 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.353 109.283 -5.931 0.536 50.000 ( 30 C | 31 N | 31 HN ) 125.413 119.249 6.164 0.579 50.000 ( 38 HN | 38 N | 38 CA ) 112.683 119.237 -6.553 0.654 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.013 108.724 -5.711 0.497 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.939 108.724 6.216 0.588 50.000 ( 74 CD | 74 CE | 74 HE2 ) 100.402 108.724 -8.322 1.055 50.000 ( 74 HZ2 | 74 NZ | 74 HZ3 ) 103.099 108.199 -5.101 0.396 50.000 ( 80 HN | 80 N | 80 CA ) 113.913 119.237 -5.324 0.432 50.000 ( 97 HN | 97 N | 97 CA ) 113.442 119.237 -5.794 0.511 50.000 ( 105 CA | 105 CB | 105 HB2 ) 101.665 109.283 -7.619 0.884 50.000 ( 112 CE | 112 NZ | 112 HZ3 ) 115.003 109.469 5.534 0.466 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.807 109.283 -7.476 0.851 50.000 ( 123 HN | 123 N | 123 CA ) 111.066 119.237 -8.171 1.017 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.090 109.283 -5.193 0.411 50.000 ( 122 C | 123 N | 123 HN ) 125.235 119.249 5.986 0.546 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.048 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04842 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) -174.993 180.000 -5.007 0.764 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 174.053 180.000 5.947 1.077 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.532 180.000 -7.468 1.699 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.842 180.000 -5.158 0.810 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.722 180.000 -5.278 0.849 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 174.584 180.000 5.416 0.893 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.740 180.000 -5.260 0.843 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.351 180.000 5.649 0.972 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.585 180.000 5.415 0.893 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.939 180.000 -6.061 1.119 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.319 180.000 7.681 1.797 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -171.804 180.000 -8.196 2.046 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.467 180.000 5.533 0.932 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.090 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.09024 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($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 11038 exclusions, 5043 interactions(1-4) and 5995 GB exclusions NBONDS: found 201222 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4440.740 grad(E)=2.586 E(BOND)=58.720 E(ANGL)=177.875 | | E(DIHE)=562.142 E(IMPR)=49.943 E(VDW )=-532.737 E(ELEC)=-4844.098 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=83.689 | | 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 | ------------------------------------------------------------------------------- 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/c84/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= 2748337 current use= 822672 X-PLOR: total CPU time= 3365.9799 s X-PLOR: entry time at 16:32:37 10-Sep-04 X-PLOR: exit time at 17:28:45 10-Sep-04