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 16:31:41 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.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_4.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 294.611 COOR>REMARK E-NOE_restraints: 58.3786 COOR>REMARK E-CDIH_restraints: 2.91433 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.820193E-02 COOR>REMARK RMS-CDIH_restraints: 0.5085 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 3 26 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 16:22:32 created by user: COOR>ATOM 1 HA MET 1 3.127 0.037 -1.013 1.00 0.00 COOR>ATOM 2 CB MET 1 1.774 -1.285 -2.021 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.828000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -53.720000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 54.381000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.713000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.644000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.777000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1993(MAXA= 36000) NBOND= 2006(MAXB= 36000) NTHETA= 3617(MAXT= 36000) NGRP= 139(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= 2641(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2110(MAXA= 36000) NBOND= 2084(MAXB= 36000) NTHETA= 3656(MAXT= 36000) NGRP= 178(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= 2758(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 394(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= 2149(MAXA= 36000) NBOND= 2110(MAXB= 36000) NTHETA= 3669(MAXT= 36000) NGRP= 191(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= 2797(MAXA= 36000) NBOND= 2542(MAXB= 36000) NTHETA= 3885(MAXT= 36000) NGRP= 407(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= 2149(MAXA= 36000) NBOND= 2110(MAXB= 36000) NTHETA= 3669(MAXT= 36000) NGRP= 191(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= 2797(MAXA= 36000) NBOND= 2542(MAXB= 36000) NTHETA= 3885(MAXT= 36000) NGRP= 407(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= 2236(MAXA= 36000) NBOND= 2168(MAXB= 36000) NTHETA= 3698(MAXT= 36000) NGRP= 220(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= 2884(MAXA= 36000) NBOND= 2600(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 436(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= 2419(MAXA= 36000) NBOND= 2290(MAXB= 36000) NTHETA= 3759(MAXT= 36000) NGRP= 281(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= 3067(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 497(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= 2494(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 306(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= 3142(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 522(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= 2494(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 306(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= 3142(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 522(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= 2539(MAXA= 36000) NBOND= 2370(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 321(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= 3187(MAXA= 36000) NBOND= 2802(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2432(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3280(MAXA= 36000) NBOND= 2864(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 568(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 574(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= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 3298(MAXA= 36000) NBOND= 2876(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 574(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= 2758(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 394(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= 3406(MAXA= 36000) NBOND= 2948(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 610(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= 2962(MAXA= 36000) NBOND= 2652(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 462(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= 3610(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 4156(MAXT= 36000) NGRP= 678(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= 3133(MAXA= 36000) NBOND= 2766(MAXB= 36000) NTHETA= 3997(MAXT= 36000) NGRP= 519(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= 3781(MAXA= 36000) NBOND= 3198(MAXB= 36000) NTHETA= 4213(MAXT= 36000) NGRP= 735(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= 3133(MAXA= 36000) NBOND= 2766(MAXB= 36000) NTHETA= 3997(MAXT= 36000) NGRP= 519(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= 3781(MAXA= 36000) NBOND= 3198(MAXB= 36000) NTHETA= 4213(MAXT= 36000) NGRP= 735(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= 3331(MAXA= 36000) NBOND= 2898(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 585(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= 3979(MAXA= 36000) NBOND= 3330(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 801(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= 3349(MAXA= 36000) NBOND= 2910(MAXB= 36000) NTHETA= 4069(MAXT= 36000) NGRP= 591(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= 3997(MAXA= 36000) NBOND= 3342(MAXB= 36000) NTHETA= 4285(MAXT= 36000) NGRP= 807(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= 3556(MAXA= 36000) NBOND= 3048(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 660(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= 4204(MAXA= 36000) NBOND= 3480(MAXB= 36000) NTHETA= 4354(MAXT= 36000) NGRP= 876(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= 3571(MAXA= 36000) NBOND= 3058(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 665(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= 4219(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 4400(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3907(MAXA= 36000) NBOND= 3282(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 777(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= 4555(MAXA= 36000) NBOND= 3714(MAXB= 36000) NTHETA= 4471(MAXT= 36000) NGRP= 993(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= 4078(MAXA= 36000) NBOND= 3396(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 834(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= 4726(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4528(MAXT= 36000) NGRP= 1050(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= 4078(MAXA= 36000) NBOND= 3396(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 834(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= 4726(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4528(MAXT= 36000) NGRP= 1050(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= 4078(MAXA= 36000) NBOND= 3396(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 834(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= 4726(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 4528(MAXT= 36000) NGRP= 1050(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= 4084(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 836(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= 4732(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1052(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= 4084(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 836(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= 4732(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1052(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= 4084(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 836(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= 4732(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1052(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= 4084(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 836(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= 4732(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1052(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= 4084(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 836(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= 4732(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1052(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= 4084(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 836(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= 4732(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1052(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= 4084(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 836(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= 4732(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1052(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= 4084(MAXA= 36000) NBOND= 3400(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 836(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= 4732(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1052(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= 4225(MAXA= 36000) NBOND= 3494(MAXB= 36000) NTHETA= 4361(MAXT= 36000) NGRP= 883(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= 4873(MAXA= 36000) NBOND= 3926(MAXB= 36000) NTHETA= 4577(MAXT= 36000) NGRP= 1099(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= 4270(MAXA= 36000) NBOND= 3524(MAXB= 36000) NTHETA= 4376(MAXT= 36000) NGRP= 898(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= 4918(MAXA= 36000) NBOND= 3956(MAXB= 36000) NTHETA= 4592(MAXT= 36000) NGRP= 1114(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= 4270(MAXA= 36000) NBOND= 3524(MAXB= 36000) NTHETA= 4376(MAXT= 36000) NGRP= 898(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= 4918(MAXA= 36000) NBOND= 3956(MAXB= 36000) NTHETA= 4592(MAXT= 36000) NGRP= 1114(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= 4324(MAXA= 36000) NBOND= 3560(MAXB= 36000) NTHETA= 4394(MAXT= 36000) NGRP= 916(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= 4972(MAXA= 36000) NBOND= 3992(MAXB= 36000) NTHETA= 4610(MAXT= 36000) NGRP= 1132(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= 4546(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 4468(MAXT= 36000) NGRP= 990(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= 5194(MAXA= 36000) NBOND= 4140(MAXB= 36000) NTHETA= 4684(MAXT= 36000) NGRP= 1206(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= 4768(MAXA= 36000) NBOND= 3856(MAXB= 36000) NTHETA= 4542(MAXT= 36000) NGRP= 1064(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= 5416(MAXA= 36000) NBOND= 4288(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1280(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= 4768(MAXA= 36000) NBOND= 3856(MAXB= 36000) NTHETA= 4542(MAXT= 36000) NGRP= 1064(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= 5416(MAXA= 36000) NBOND= 4288(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1280(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= 4789(MAXA= 36000) NBOND= 3870(MAXB= 36000) NTHETA= 4549(MAXT= 36000) NGRP= 1071(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4924(MAXA= 36000) NBOND= 3960(MAXB= 36000) NTHETA= 4594(MAXT= 36000) NGRP= 1116(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= 5572(MAXA= 36000) NBOND= 4392(MAXB= 36000) NTHETA= 4810(MAXT= 36000) NGRP= 1332(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= 4969(MAXA= 36000) NBOND= 3990(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4422(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3990(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4422(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3990(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4422(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3990(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4422(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3990(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4422(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3990(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4422(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1347(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= 4969(MAXA= 36000) NBOND= 3990(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1131(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= 5617(MAXA= 36000) NBOND= 4422(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1347(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= 5158(MAXA= 36000) NBOND= 4116(MAXB= 36000) NTHETA= 4672(MAXT= 36000) NGRP= 1194(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= 5806(MAXA= 36000) NBOND= 4548(MAXB= 36000) NTHETA= 4888(MAXT= 36000) NGRP= 1410(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= 5242(MAXA= 36000) NBOND= 4172(MAXB= 36000) NTHETA= 4700(MAXT= 36000) NGRP= 1222(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 5242(MAXA= 36000) NBOND= 4172(MAXB= 36000) NTHETA= 4700(MAXT= 36000) NGRP= 1222(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 5242(MAXA= 36000) NBOND= 4172(MAXB= 36000) NTHETA= 4700(MAXT= 36000) NGRP= 1222(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 5530(MAXA= 36000) NBOND= 4364(MAXB= 36000) NTHETA= 4796(MAXT= 36000) NGRP= 1318(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= 6178(MAXA= 36000) NBOND= 4796(MAXB= 36000) NTHETA= 5012(MAXT= 36000) NGRP= 1534(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= 5644(MAXA= 36000) NBOND= 4440(MAXB= 36000) NTHETA= 4834(MAXT= 36000) NGRP= 1356(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= 6292(MAXA= 36000) NBOND= 4872(MAXB= 36000) NTHETA= 5050(MAXT= 36000) NGRP= 1572(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= 5644(MAXA= 36000) NBOND= 4440(MAXB= 36000) NTHETA= 4834(MAXT= 36000) NGRP= 1356(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= 6292(MAXA= 36000) NBOND= 4872(MAXB= 36000) NTHETA= 5050(MAXT= 36000) NGRP= 1572(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= 5644(MAXA= 36000) NBOND= 4440(MAXB= 36000) NTHETA= 4834(MAXT= 36000) NGRP= 1356(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= 6292(MAXA= 36000) NBOND= 4872(MAXB= 36000) NTHETA= 5050(MAXT= 36000) NGRP= 1572(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= 5806(MAXA= 36000) NBOND= 4548(MAXB= 36000) NTHETA= 4888(MAXT= 36000) NGRP= 1410(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= 6454(MAXA= 36000) NBOND= 4980(MAXB= 36000) NTHETA= 5104(MAXT= 36000) NGRP= 1626(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(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= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(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= 5863(MAXA= 36000) NBOND= 4586(MAXB= 36000) NTHETA= 4907(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5018(MAXB= 36000) NTHETA= 5123(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4586(MAXB= 36000) NTHETA= 4907(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5018(MAXB= 36000) NTHETA= 5123(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4586(MAXB= 36000) NTHETA= 4907(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5018(MAXB= 36000) NTHETA= 5123(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4586(MAXB= 36000) NTHETA= 4907(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5018(MAXB= 36000) NTHETA= 5123(MAXT= 36000) NGRP= 1645(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 6532(MAXA= 36000) NBOND= 5032(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 1652(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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= 5884(MAXA= 36000) NBOND= 4600(MAXB= 36000) NTHETA= 4914(MAXT= 36000) NGRP= 1436(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 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 3 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 6 atoms have been selected out of 5884 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 5884 SELRPN: 2 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 5884 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5884 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5884 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5884 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3924 atoms have been selected out of 5884 SELRPN: 3924 atoms have been selected out of 5884 SELRPN: 3924 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5884 SELRPN: 1960 atoms have been selected out of 5884 SELRPN: 1960 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 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 5884 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11772 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14962 exclusions, 5043 interactions(1-4) and 9919 GB exclusions NBONDS: found 562719 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10566.331 grad(E)=77.193 E(BOND)=139.024 E(ANGL)=91.298 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2208.326 E(ELEC)=-13993.227 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10656.189 grad(E)=76.998 E(BOND)=143.104 E(ANGL)=97.162 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2199.668 E(ELEC)=-14084.371 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10813.898 grad(E)=76.894 E(BOND)=241.090 E(ANGL)=235.756 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2166.984 E(ELEC)=-14445.976 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10993.898 grad(E)=76.740 E(BOND)=377.764 E(ANGL)=151.869 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2142.890 E(ELEC)=-14654.670 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11070.053 grad(E)=76.782 E(BOND)=627.308 E(ANGL)=101.256 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2116.890 E(ELEC)=-14903.756 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11315.684 grad(E)=76.731 E(BOND)=671.125 E(ANGL)=103.979 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2118.906 E(ELEC)=-15197.943 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11476.116 grad(E)=76.973 E(BOND)=999.086 E(ANGL)=128.059 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2138.880 E(ELEC)=-15730.389 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11871.318 grad(E)=77.368 E(BOND)=845.430 E(ANGL)=188.981 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2192.914 E(ELEC)=-16086.892 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11871.476 grad(E)=77.340 E(BOND)=845.551 E(ANGL)=183.554 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2191.189 E(ELEC)=-16080.018 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12297.682 grad(E)=77.037 E(BOND)=817.072 E(ANGL)=175.483 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2247.747 E(ELEC)=-16526.232 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12299.029 grad(E)=76.994 E(BOND)=811.006 E(ANGL)=162.047 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2243.072 E(ELEC)=-16503.402 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12463.931 grad(E)=76.814 E(BOND)=551.045 E(ANGL)=138.638 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2232.975 E(ELEC)=-16374.839 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12469.049 grad(E)=76.745 E(BOND)=578.464 E(ANGL)=124.123 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2234.112 E(ELEC)=-16393.997 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12545.798 grad(E)=76.678 E(BOND)=481.476 E(ANGL)=104.595 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2231.297 E(ELEC)=-16351.416 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12560.611 grad(E)=76.721 E(BOND)=434.669 E(ANGL)=109.405 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2229.856 E(ELEC)=-16322.789 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12624.944 grad(E)=76.746 E(BOND)=364.108 E(ANGL)=185.244 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2217.441 E(ELEC)=-16379.985 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12626.037 grad(E)=76.719 E(BOND)=370.626 E(ANGL)=169.832 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2218.692 E(ELEC)=-16373.435 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12728.221 grad(E)=76.696 E(BOND)=316.400 E(ANGL)=163.064 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2212.380 E(ELEC)=-16408.314 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-12821.672 grad(E)=76.823 E(BOND)=305.452 E(ANGL)=159.199 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2209.928 E(ELEC)=-16484.499 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13066.921 grad(E)=76.828 E(BOND)=431.592 E(ANGL)=130.586 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2182.759 E(ELEC)=-16800.107 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-13083.443 grad(E)=76.937 E(BOND)=506.109 E(ANGL)=149.426 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2180.225 E(ELEC)=-16907.451 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13058.960 grad(E)=77.200 E(BOND)=1007.216 E(ANGL)=219.977 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2154.585 E(ELEC)=-17428.987 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-13210.220 grad(E)=76.689 E(BOND)=688.336 E(ANGL)=110.251 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2162.733 E(ELEC)=-17159.788 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13251.618 grad(E)=76.665 E(BOND)=618.421 E(ANGL)=107.541 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2160.516 E(ELEC)=-17126.345 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13285.474 grad(E)=76.717 E(BOND)=515.772 E(ANGL)=113.079 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2156.696 E(ELEC)=-17059.270 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563208 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13334.234 grad(E)=76.751 E(BOND)=417.618 E(ANGL)=171.646 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2163.588 E(ELEC)=-17075.335 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13341.318 grad(E)=76.688 E(BOND)=438.363 E(ANGL)=141.572 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2161.525 E(ELEC)=-17071.027 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13403.759 grad(E)=76.672 E(BOND)=384.201 E(ANGL)=149.120 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2171.477 E(ELEC)=-17096.804 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0012 ----------------------- | Etotal =-13472.267 grad(E)=76.774 E(BOND)=316.273 E(ANGL)=185.632 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2203.185 E(ELEC)=-17165.605 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-13631.797 grad(E)=76.744 E(BOND)=424.653 E(ANGL)=128.235 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2250.105 E(ELEC)=-17423.040 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13634.077 grad(E)=76.778 E(BOND)=450.035 E(ANGL)=129.269 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2258.602 E(ELEC)=-17460.232 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-13692.850 grad(E)=76.809 E(BOND)=676.799 E(ANGL)=150.702 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2301.571 E(ELEC)=-17810.170 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0003 ----------------------- | Etotal =-13722.534 grad(E)=76.681 E(BOND)=558.857 E(ANGL)=123.079 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2282.753 E(ELEC)=-17675.472 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13767.373 grad(E)=76.661 E(BOND)=544.276 E(ANGL)=116.430 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2288.122 E(ELEC)=-17704.450 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-13774.617 grad(E)=76.694 E(BOND)=546.477 E(ANGL)=120.703 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2291.680 E(ELEC)=-17721.725 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13840.392 grad(E)=76.694 E(BOND)=506.687 E(ANGL)=129.484 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2306.452 E(ELEC)=-17771.263 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-13845.105 grad(E)=76.740 E(BOND)=498.277 E(ANGL)=144.665 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2312.252 E(ELEC)=-17788.548 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13939.241 grad(E)=76.711 E(BOND)=511.270 E(ANGL)=148.528 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2357.912 E(ELEC)=-17945.201 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13945.813 grad(E)=76.747 E(BOND)=533.448 E(ANGL)=158.352 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2378.053 E(ELEC)=-18003.915 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564001 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13957.644 grad(E)=76.913 E(BOND)=510.322 E(ANGL)=156.533 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2400.160 E(ELEC)=-18012.907 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5884 X-PLOR> vector do (refx=x) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17652 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14962 exclusions, 5043 interactions(1-4) and 9919 GB exclusions NBONDS: found 564001 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 =-13957.644 grad(E)=76.913 E(BOND)=510.322 E(ANGL)=156.533 | | E(DIHE)=913.010 E(IMPR)=13.945 E(VDW )=2400.160 E(ELEC)=-18012.907 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14031.985 grad(E)=71.836 E(BOND)=509.260 E(ANGL)=156.078 | | E(DIHE)=912.995 E(IMPR)=13.947 E(VDW )=2327.597 E(ELEC)=-18013.137 | | E(HARM)=0.001 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=58.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14517.619 grad(E)=39.964 E(BOND)=500.525 E(ANGL)=152.183 | | E(DIHE)=912.861 E(IMPR)=13.963 E(VDW )=1856.495 E(ELEC)=-18015.176 | | E(HARM)=0.056 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=58.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14887.181 grad(E)=18.602 E(BOND)=489.467 E(ANGL)=146.835 | | E(DIHE)=912.652 E(IMPR)=13.995 E(VDW )=1504.601 E(ELEC)=-18018.257 | | E(HARM)=0.328 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=60.448 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15047.597 grad(E)=11.876 E(BOND)=480.681 E(ANGL)=142.312 | | E(DIHE)=912.441 E(IMPR)=14.037 E(VDW )=1355.310 E(ELEC)=-18021.321 | | E(HARM)=0.843 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=65.440 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15117.202 grad(E)=10.112 E(BOND)=473.548 E(ANGL)=138.729 | | E(DIHE)=912.229 E(IMPR)=14.093 E(VDW )=1290.356 E(ELEC)=-18024.405 | | E(HARM)=1.633 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=74.047 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15179.757 grad(E)=8.425 E(BOND)=442.116 E(ANGL)=127.047 | | E(DIHE)=911.842 E(IMPR)=14.146 E(VDW )=1280.333 E(ELEC)=-18032.584 | | E(HARM)=1.701 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=73.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-15313.525 grad(E)=4.895 E(BOND)=399.340 E(ANGL)=123.199 | | E(DIHE)=910.023 E(IMPR)=14.461 E(VDW )=1236.225 E(ELEC)=-18071.150 | | E(HARM)=2.634 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=70.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15387.907 grad(E)=4.016 E(BOND)=380.326 E(ANGL)=120.467 | | E(DIHE)=908.487 E(IMPR)=14.446 E(VDW )=1198.193 E(ELEC)=-18079.902 | | E(HARM)=3.098 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=65.558 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-15476.121 grad(E)=6.218 E(BOND)=409.098 E(ANGL)=130.067 | | E(DIHE)=904.325 E(IMPR)=15.554 E(VDW )=1105.270 E(ELEC)=-18103.855 | | E(HARM)=6.013 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=54.656 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15640.495 grad(E)=5.430 E(BOND)=370.776 E(ANGL)=158.750 | | E(DIHE)=897.459 E(IMPR)=23.867 E(VDW )=983.576 E(ELEC)=-18139.081 | | E(HARM)=15.497 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=38.642 | | 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= 0.0000 ----------------------- | Etotal =-15640.562 grad(E)=5.532 E(BOND)=371.826 E(ANGL)=160.137 | | E(DIHE)=897.323 E(IMPR)=24.080 E(VDW )=981.430 E(ELEC)=-18139.794 | | E(HARM)=15.763 E(CDIH)=10.292 E(NCS )=0.000 E(NOE )=38.381 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-15771.036 grad(E)=4.760 E(BOND)=355.790 E(ANGL)=203.496 | | E(DIHE)=891.105 E(IMPR)=32.613 E(VDW )=905.955 E(ELEC)=-18232.751 | | E(HARM)=29.026 E(CDIH)=12.612 E(NCS )=0.000 E(NOE )=31.119 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15771.053 grad(E)=4.808 E(BOND)=356.474 E(ANGL)=204.377 | | E(DIHE)=891.037 E(IMPR)=32.734 E(VDW )=905.192 E(ELEC)=-18233.817 | | E(HARM)=29.213 E(CDIH)=12.682 E(NCS )=0.000 E(NOE )=31.057 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-15872.384 grad(E)=4.097 E(BOND)=352.170 E(ANGL)=225.127 | | E(DIHE)=886.561 E(IMPR)=40.686 E(VDW )=859.299 E(ELEC)=-18316.551 | | E(HARM)=43.026 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=29.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15872.887 grad(E)=4.335 E(BOND)=356.877 E(ANGL)=227.880 | | E(DIHE)=886.239 E(IMPR)=41.371 E(VDW )=856.172 E(ELEC)=-18322.794 | | E(HARM)=44.240 E(CDIH)=7.857 E(NCS )=0.000 E(NOE )=29.271 | | 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= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-15947.838 grad(E)=4.566 E(BOND)=389.882 E(ANGL)=223.767 | | E(DIHE)=883.268 E(IMPR)=46.556 E(VDW )=824.878 E(ELEC)=-18406.862 | | E(HARM)=58.566 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=28.454 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15948.020 grad(E)=4.381 E(BOND)=385.614 E(ANGL)=223.397 | | E(DIHE)=883.401 E(IMPR)=46.279 E(VDW )=826.228 E(ELEC)=-18402.931 | | E(HARM)=57.819 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=28.470 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-16034.492 grad(E)=3.637 E(BOND)=410.884 E(ANGL)=217.393 | | E(DIHE)=880.948 E(IMPR)=51.451 E(VDW )=803.498 E(ELEC)=-18502.881 | | E(HARM)=72.919 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=29.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16036.527 grad(E)=4.118 E(BOND)=424.240 E(ANGL)=219.476 | | E(DIHE)=880.535 E(IMPR)=52.527 E(VDW )=799.865 E(ELEC)=-18520.797 | | E(HARM)=75.992 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=29.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16113.136 grad(E)=4.107 E(BOND)=426.687 E(ANGL)=209.845 | | E(DIHE)=878.287 E(IMPR)=56.165 E(VDW )=781.884 E(ELEC)=-18593.076 | | E(HARM)=94.333 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=31.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16113.140 grad(E)=4.134 E(BOND)=427.100 E(ANGL)=209.917 | | E(DIHE)=878.271 E(IMPR)=56.200 E(VDW )=781.760 E(ELEC)=-18593.637 | | E(HARM)=94.492 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=31.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-16184.091 grad(E)=4.061 E(BOND)=401.546 E(ANGL)=211.003 | | E(DIHE)=876.688 E(IMPR)=59.573 E(VDW )=767.575 E(ELEC)=-18648.831 | | E(HARM)=115.232 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=30.612 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16184.503 grad(E)=3.797 E(BOND)=399.663 E(ANGL)=209.672 | | E(DIHE)=876.788 E(IMPR)=59.271 E(VDW )=768.441 E(ELEC)=-18644.936 | | E(HARM)=113.615 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=30.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-16242.846 grad(E)=3.465 E(BOND)=372.384 E(ANGL)=218.050 | | E(DIHE)=875.854 E(IMPR)=60.725 E(VDW )=759.441 E(ELEC)=-18695.751 | | E(HARM)=132.044 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=31.893 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16243.081 grad(E)=3.270 E(BOND)=371.309 E(ANGL)=216.852 | | E(DIHE)=875.905 E(IMPR)=60.599 E(VDW )=759.897 E(ELEC)=-18692.729 | | E(HARM)=130.854 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=31.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-16294.091 grad(E)=3.010 E(BOND)=353.002 E(ANGL)=210.006 | | E(DIHE)=875.111 E(IMPR)=60.456 E(VDW )=755.091 E(ELEC)=-18729.049 | | E(HARM)=144.493 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=34.045 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16295.269 grad(E)=3.456 E(BOND)=355.106 E(ANGL)=210.506 | | E(DIHE)=874.975 E(IMPR)=60.511 E(VDW )=754.412 E(ELEC)=-18735.466 | | E(HARM)=147.110 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=34.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-16355.664 grad(E)=2.906 E(BOND)=349.912 E(ANGL)=202.393 | | E(DIHE)=874.511 E(IMPR)=60.215 E(VDW )=753.526 E(ELEC)=-18801.918 | | E(HARM)=164.894 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=36.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16357.233 grad(E)=3.363 E(BOND)=355.358 E(ANGL)=203.084 | | E(DIHE)=874.429 E(IMPR)=60.279 E(VDW )=753.668 E(ELEC)=-18814.507 | | E(HARM)=168.597 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=36.572 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-16413.722 grad(E)=3.437 E(BOND)=380.576 E(ANGL)=210.205 | | E(DIHE)=873.864 E(IMPR)=58.152 E(VDW )=755.935 E(ELEC)=-18928.261 | | E(HARM)=191.936 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=40.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16414.169 grad(E)=3.147 E(BOND)=375.160 E(ANGL)=208.495 | | E(DIHE)=873.907 E(IMPR)=58.263 E(VDW )=755.586 E(ELEC)=-18918.990 | | E(HARM)=189.878 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=39.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-16459.423 grad(E)=3.101 E(BOND)=397.243 E(ANGL)=208.136 | | E(DIHE)=872.731 E(IMPR)=57.303 E(VDW )=759.091 E(ELEC)=-19010.720 | | E(HARM)=210.310 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=43.463 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-16459.930 grad(E)=2.793 E(BOND)=391.883 E(ANGL)=207.136 | | E(DIHE)=872.837 E(IMPR)=57.345 E(VDW )=758.614 E(ELEC)=-19001.971 | | E(HARM)=208.229 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=43.055 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16496.706 grad(E)=2.475 E(BOND)=400.815 E(ANGL)=207.302 | | E(DIHE)=872.263 E(IMPR)=56.419 E(VDW )=766.425 E(ELEC)=-19069.099 | | E(HARM)=222.878 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=44.214 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16496.725 grad(E)=2.531 E(BOND)=401.628 E(ANGL)=207.460 | | E(DIHE)=872.250 E(IMPR)=56.406 E(VDW )=766.625 E(ELEC)=-19070.656 | | E(HARM)=223.238 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=44.246 | | 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 564484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-16532.864 grad(E)=2.424 E(BOND)=402.674 E(ANGL)=207.919 | | E(DIHE)=871.278 E(IMPR)=55.999 E(VDW )=773.467 E(ELEC)=-19126.044 | | E(HARM)=234.986 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=44.974 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16534.640 grad(E)=2.991 E(BOND)=408.564 E(ANGL)=209.906 | | E(DIHE)=871.013 E(IMPR)=55.994 E(VDW )=775.541 E(ELEC)=-19141.402 | | E(HARM)=238.467 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=45.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16579.009 grad(E)=2.464 E(BOND)=395.411 E(ANGL)=209.051 | | E(DIHE)=869.412 E(IMPR)=56.270 E(VDW )=780.884 E(ELEC)=-19192.627 | | E(HARM)=254.273 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=46.248 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16580.350 grad(E)=2.898 E(BOND)=397.664 E(ANGL)=210.929 | | E(DIHE)=869.089 E(IMPR)=56.453 E(VDW )=782.210 E(ELEC)=-19203.287 | | E(HARM)=257.831 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=46.518 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16838.181 grad(E)=2.915 E(BOND)=397.664 E(ANGL)=210.929 | | E(DIHE)=869.089 E(IMPR)=56.453 E(VDW )=782.210 E(ELEC)=-19203.287 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=46.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16847.100 grad(E)=2.327 E(BOND)=391.042 E(ANGL)=209.861 | | E(DIHE)=869.012 E(IMPR)=56.404 E(VDW )=782.528 E(ELEC)=-19204.012 | | E(HARM)=0.005 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=45.996 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16861.321 grad(E)=2.045 E(BOND)=382.107 E(ANGL)=208.496 | | E(DIHE)=868.739 E(IMPR)=56.247 E(VDW )=783.797 E(ELEC)=-19206.641 | | E(HARM)=0.103 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=44.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16877.928 grad(E)=1.419 E(BOND)=375.954 E(ANGL)=204.883 | | E(DIHE)=868.320 E(IMPR)=56.560 E(VDW )=784.292 E(ELEC)=-19211.246 | | E(HARM)=0.236 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=41.681 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-16882.299 grad(E)=1.965 E(BOND)=377.954 E(ANGL)=203.467 | | E(DIHE)=867.973 E(IMPR)=56.865 E(VDW )=785.004 E(ELEC)=-19215.121 | | E(HARM)=0.445 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=39.706 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16905.193 grad(E)=1.840 E(BOND)=375.097 E(ANGL)=200.527 | | E(DIHE)=866.898 E(IMPR)=58.151 E(VDW )=785.773 E(ELEC)=-19231.728 | | E(HARM)=1.183 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=36.298 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16905.949 grad(E)=2.195 E(BOND)=377.205 E(ANGL)=200.844 | | E(DIHE)=866.668 E(IMPR)=58.474 E(VDW )=786.108 E(ELEC)=-19235.352 | | E(HARM)=1.417 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=35.606 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16933.381 grad(E)=2.059 E(BOND)=375.588 E(ANGL)=205.964 | | E(DIHE)=865.454 E(IMPR)=61.033 E(VDW )=785.690 E(ELEC)=-19268.292 | | E(HARM)=3.206 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=34.991 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16934.131 grad(E)=2.419 E(BOND)=378.008 E(ANGL)=208.360 | | E(DIHE)=865.224 E(IMPR)=61.599 E(VDW )=785.710 E(ELEC)=-19274.734 | | E(HARM)=3.673 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=34.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16964.109 grad(E)=2.172 E(BOND)=378.733 E(ANGL)=217.982 | | E(DIHE)=863.423 E(IMPR)=65.368 E(VDW )=781.992 E(ELEC)=-19321.132 | | E(HARM)=7.284 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=38.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16964.230 grad(E)=2.311 E(BOND)=380.034 E(ANGL)=219.048 | | E(DIHE)=863.303 E(IMPR)=65.651 E(VDW )=781.825 E(ELEC)=-19324.283 | | E(HARM)=7.587 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=38.358 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16995.297 grad(E)=2.168 E(BOND)=385.202 E(ANGL)=229.800 | | E(DIHE)=861.512 E(IMPR)=68.423 E(VDW )=780.606 E(ELEC)=-19378.196 | | E(HARM)=12.534 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=42.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16995.878 grad(E)=2.470 E(BOND)=388.760 E(ANGL)=232.197 | | E(DIHE)=861.237 E(IMPR)=68.900 E(VDW )=780.638 E(ELEC)=-19386.598 | | E(HARM)=13.456 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=43.516 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17025.251 grad(E)=2.684 E(BOND)=401.128 E(ANGL)=244.520 | | E(DIHE)=859.482 E(IMPR)=71.670 E(VDW )=786.642 E(ELEC)=-19457.711 | | E(HARM)=21.321 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=46.025 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-17025.410 grad(E)=2.493 E(BOND)=398.819 E(ANGL)=243.200 | | E(DIHE)=859.601 E(IMPR)=71.465 E(VDW )=786.160 E(ELEC)=-19452.811 | | E(HARM)=20.703 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=45.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17062.146 grad(E)=2.181 E(BOND)=401.870 E(ANGL)=247.882 | | E(DIHE)=858.180 E(IMPR)=72.803 E(VDW )=796.250 E(ELEC)=-19514.751 | | E(HARM)=29.642 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=44.463 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.594 grad(E)=2.780 E(BOND)=409.577 E(ANGL)=251.286 | | E(DIHE)=857.720 E(IMPR)=73.325 E(VDW )=800.110 E(ELEC)=-19535.603 | | E(HARM)=33.121 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=44.058 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17107.328 grad(E)=2.722 E(BOND)=406.434 E(ANGL)=258.936 | | E(DIHE)=855.779 E(IMPR)=73.844 E(VDW )=821.191 E(ELEC)=-19615.276 | | E(HARM)=48.695 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=40.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-17107.592 grad(E)=2.944 E(BOND)=408.355 E(ANGL)=260.239 | | E(DIHE)=855.620 E(IMPR)=73.912 E(VDW )=823.281 E(ELEC)=-19622.147 | | E(HARM)=50.213 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=40.140 | | 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 565201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-17147.983 grad(E)=3.000 E(BOND)=405.171 E(ANGL)=271.072 | | E(DIHE)=854.044 E(IMPR)=73.396 E(VDW )=848.947 E(ELEC)=-19710.645 | | E(HARM)=70.832 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=36.443 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17148.112 grad(E)=2.837 E(BOND)=403.737 E(ANGL)=270.053 | | E(DIHE)=854.125 E(IMPR)=73.409 E(VDW )=847.477 E(ELEC)=-19705.873 | | E(HARM)=69.608 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=36.619 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17194.347 grad(E)=2.393 E(BOND)=395.647 E(ANGL)=268.623 | | E(DIHE)=852.832 E(IMPR)=72.093 E(VDW )=860.090 E(ELEC)=-19771.733 | | E(HARM)=89.767 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=36.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.943 grad(E)=2.989 E(BOND)=400.914 E(ANGL)=270.316 | | E(DIHE)=852.461 E(IMPR)=71.806 E(VDW )=864.337 E(ELEC)=-19791.641 | | E(HARM)=96.506 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=36.446 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17239.068 grad(E)=3.133 E(BOND)=404.100 E(ANGL)=270.841 | | E(DIHE)=850.465 E(IMPR)=70.276 E(VDW )=878.613 E(ELEC)=-19883.566 | | E(HARM)=127.961 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=40.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-17239.847 grad(E)=2.735 E(BOND)=399.609 E(ANGL)=269.838 | | E(DIHE)=850.695 E(IMPR)=70.401 E(VDW )=876.608 E(ELEC)=-19872.529 | | E(HARM)=123.893 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=39.872 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17274.048 grad(E)=2.531 E(BOND)=405.003 E(ANGL)=266.443 | | E(DIHE)=849.061 E(IMPR)=69.434 E(VDW )=889.143 E(ELEC)=-19949.399 | | E(HARM)=149.588 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=44.218 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17274.137 grad(E)=2.403 E(BOND)=403.518 E(ANGL)=266.290 | | E(DIHE)=849.139 E(IMPR)=69.466 E(VDW )=888.460 E(ELEC)=-19945.643 | | E(HARM)=148.258 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=43.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-17304.624 grad(E)=2.079 E(BOND)=405.473 E(ANGL)=255.227 | | E(DIHE)=847.876 E(IMPR)=68.746 E(VDW )=900.451 E(ELEC)=-19999.512 | | E(HARM)=167.739 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=47.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-17305.330 grad(E)=2.409 E(BOND)=409.032 E(ANGL)=254.207 | | E(DIHE)=847.658 E(IMPR)=68.669 E(VDW )=902.708 E(ELEC)=-20009.088 | | E(HARM)=171.387 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=47.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-17334.663 grad(E)=2.504 E(BOND)=415.309 E(ANGL)=244.979 | | E(DIHE)=845.912 E(IMPR)=68.186 E(VDW )=921.011 E(ELEC)=-20077.202 | | E(HARM)=195.338 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=49.667 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17334.783 grad(E)=2.352 E(BOND)=413.648 E(ANGL)=245.158 | | E(DIHE)=846.013 E(IMPR)=68.193 E(VDW )=919.873 E(ELEC)=-20073.113 | | E(HARM)=193.830 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=49.538 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-17359.249 grad(E)=2.249 E(BOND)=415.067 E(ANGL)=240.121 | | E(DIHE)=844.225 E(IMPR)=68.512 E(VDW )=938.534 E(ELEC)=-20131.175 | | E(HARM)=215.206 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=48.268 | | 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= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-17359.629 grad(E)=1.988 E(BOND)=412.728 E(ANGL)=240.092 | | E(DIHE)=844.416 E(IMPR)=68.443 E(VDW )=936.393 E(ELEC)=-20124.759 | | E(HARM)=212.748 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=48.371 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17379.328 grad(E)=1.859 E(BOND)=407.818 E(ANGL)=237.424 | | E(DIHE)=843.043 E(IMPR)=68.732 E(VDW )=947.076 E(ELEC)=-20156.269 | | E(HARM)=225.370 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=45.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17379.598 grad(E)=2.082 E(BOND)=408.781 E(ANGL)=237.527 | | E(DIHE)=842.866 E(IMPR)=68.792 E(VDW )=948.559 E(ELEC)=-20160.424 | | E(HARM)=227.095 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=45.612 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17401.425 grad(E)=1.766 E(BOND)=406.072 E(ANGL)=242.645 | | E(DIHE)=840.647 E(IMPR)=69.722 E(VDW )=956.010 E(ELEC)=-20202.286 | | E(HARM)=240.772 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=42.968 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-17401.641 grad(E)=1.938 E(BOND)=407.275 E(ANGL)=243.598 | | E(DIHE)=840.407 E(IMPR)=69.847 E(VDW )=956.908 E(ELEC)=-20206.896 | | E(HARM)=242.344 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=42.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-17422.785 grad(E)=1.954 E(BOND)=406.196 E(ANGL)=250.061 | | E(DIHE)=838.441 E(IMPR)=71.194 E(VDW )=958.914 E(ELEC)=-20245.095 | | E(HARM)=253.951 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=41.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17423.067 grad(E)=2.186 E(BOND)=407.816 E(ANGL)=251.353 | | E(DIHE)=838.190 E(IMPR)=71.392 E(VDW )=959.235 E(ELEC)=-20250.071 | | E(HARM)=255.534 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=41.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17444.754 grad(E)=2.033 E(BOND)=407.458 E(ANGL)=259.596 | | E(DIHE)=835.978 E(IMPR)=72.978 E(VDW )=958.147 E(ELEC)=-20291.130 | | E(HARM)=267.901 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=42.340 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.84071 28.84300 -3.27948 velocity [A/ps] : 0.00760 -0.00855 0.00234 ang. mom. [amu A/ps] : 125998.95562 8962.67178 54506.43398 kin. ener. [Kcal/mol] : 0.04790 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.84071 28.84300 -3.27948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16003.866 E(kin)=1708.789 temperature=97.428 | | Etotal =-17712.654 grad(E)=2.134 E(BOND)=407.458 E(ANGL)=259.596 | | E(DIHE)=835.978 E(IMPR)=72.978 E(VDW )=958.147 E(ELEC)=-20291.130 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=42.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14362.392 E(kin)=1548.461 temperature=88.287 | | Etotal =-15910.853 grad(E)=15.878 E(BOND)=936.107 E(ANGL)=646.727 | | E(DIHE)=833.853 E(IMPR)=95.861 E(VDW )=930.876 E(ELEC)=-19992.820 | | E(HARM)=587.478 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=46.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14978.057 E(kin)=1488.499 temperature=84.868 | | Etotal =-16466.556 grad(E)=13.113 E(BOND)=727.608 E(ANGL)=533.915 | | E(DIHE)=834.648 E(IMPR)=85.180 E(VDW )=984.376 E(ELEC)=-20125.303 | | E(HARM)=443.268 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=45.968 | | 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)=521.661 E(kin)=174.251 temperature=9.935 | | Etotal =424.202 grad(E)=2.265 E(BOND)=89.530 E(ANGL)=87.814 | | E(DIHE)=2.643 E(IMPR)=5.862 E(VDW )=32.170 E(ELEC)=117.884 | | E(HARM)=200.593 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=2.527 | | 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 566995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14598.295 E(kin)=1780.372 temperature=101.510 | | Etotal =-16378.667 grad(E)=15.073 E(BOND)=741.629 E(ANGL)=610.575 | | E(DIHE)=824.074 E(IMPR)=87.464 E(VDW )=1023.140 E(ELEC)=-20241.465 | | E(HARM)=521.172 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=51.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14438.694 E(kin)=1800.898 temperature=102.680 | | Etotal =-16239.592 grad(E)=14.320 E(BOND)=773.574 E(ANGL)=585.579 | | E(DIHE)=825.644 E(IMPR)=94.271 E(VDW )=966.910 E(ELEC)=-20139.623 | | E(HARM)=601.258 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=48.402 | | 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)=79.842 E(kin)=115.622 temperature=6.592 | | Etotal =144.387 grad(E)=1.461 E(BOND)=83.759 E(ANGL)=61.755 | | E(DIHE)=3.874 E(IMPR)=2.750 E(VDW )=27.470 E(ELEC)=88.720 | | E(HARM)=42.116 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=1.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14708.376 E(kin)=1644.698 temperature=93.774 | | Etotal =-16353.074 grad(E)=13.717 E(BOND)=750.591 E(ANGL)=559.747 | | E(DIHE)=830.146 E(IMPR)=89.725 E(VDW )=975.643 E(ELEC)=-20132.463 | | E(HARM)=522.263 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=47.185 | | 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 100 steps ----------------------- | E(kin)+E(total)=460.414 E(kin)=215.091 temperature=12.264 | | Etotal =336.565 grad(E)=1.999 E(BOND)=89.687 E(ANGL)=80.186 | | E(DIHE)=5.591 E(IMPR)=6.452 E(VDW )=31.161 E(ELEC)=104.572 | | E(HARM)=165.063 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=2.546 | | 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 566602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14629.168 E(kin)=1850.003 temperature=105.480 | | Etotal =-16479.170 grad(E)=12.949 E(BOND)=722.409 E(ANGL)=533.693 | | E(DIHE)=833.978 E(IMPR)=88.033 E(VDW )=936.759 E(ELEC)=-20172.308 | | E(HARM)=527.278 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=47.109 | | 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)=-14620.246 E(kin)=1760.874 temperature=100.398 | | Etotal =-16381.120 grad(E)=13.876 E(BOND)=753.088 E(ANGL)=566.272 | | E(DIHE)=829.005 E(IMPR)=85.212 E(VDW )=992.428 E(ELEC)=-20181.149 | | E(HARM)=521.864 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=48.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.508 E(kin)=96.601 temperature=5.508 | | Etotal =93.208 grad(E)=1.291 E(BOND)=67.808 E(ANGL)=41.773 | | E(DIHE)=3.408 E(IMPR)=1.426 E(VDW )=30.336 E(ELEC)=30.632 | | E(HARM)=14.110 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=1.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14678.999 E(kin)=1683.424 temperature=95.982 | | Etotal =-16362.423 grad(E)=13.770 E(BOND)=751.424 E(ANGL)=561.922 | | E(DIHE)=829.765 E(IMPR)=88.221 E(VDW )=981.238 E(ELEC)=-20148.692 | | E(HARM)=522.130 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=47.567 | | 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 150 steps ----------------------- | E(kin)+E(total)=378.321 E(kin)=192.231 temperature=10.960 | | Etotal =280.335 grad(E)=1.796 E(BOND)=83.045 E(ANGL)=69.840 | | E(DIHE)=5.000 E(IMPR)=5.741 E(VDW )=31.886 E(ELEC)=90.165 | | E(HARM)=135.020 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=2.391 | | 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 566384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14716.656 E(kin)=1673.267 temperature=95.403 | | Etotal =-16389.922 grad(E)=14.380 E(BOND)=794.736 E(ANGL)=577.371 | | E(DIHE)=837.886 E(IMPR)=87.348 E(VDW )=978.316 E(ELEC)=-20242.155 | | E(HARM)=529.155 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=43.580 | | 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)=-14695.565 E(kin)=1766.197 temperature=100.701 | | Etotal =-16461.762 grad(E)=13.765 E(BOND)=737.833 E(ANGL)=552.339 | | E(DIHE)=838.673 E(IMPR)=89.379 E(VDW )=959.896 E(ELEC)=-20220.177 | | E(HARM)=529.651 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=47.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.931 E(kin)=70.864 temperature=4.040 | | Etotal =64.743 grad(E)=0.724 E(BOND)=63.108 E(ANGL)=27.904 | | E(DIHE)=2.023 E(IMPR)=0.978 E(VDW )=14.564 E(ELEC)=36.103 | | E(HARM)=8.078 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=2.427 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14683.141 E(kin)=1704.117 temperature=97.162 | | Etotal =-16387.258 grad(E)=13.769 E(BOND)=748.026 E(ANGL)=559.526 | | E(DIHE)=831.992 E(IMPR)=88.510 E(VDW )=975.903 E(ELEC)=-20166.563 | | E(HARM)=524.010 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=47.453 | | 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)=327.881 E(kin)=173.938 temperature=9.917 | | Etotal =248.675 grad(E)=1.597 E(BOND)=78.757 E(ANGL)=62.210 | | E(DIHE)=5.887 E(IMPR)=5.021 E(VDW )=30.016 E(ELEC)=85.914 | | E(HARM)=117.046 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=2.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.84321 28.84806 -3.28212 velocity [A/ps] : -0.01276 -0.01361 0.00173 ang. mom. [amu A/ps] : 69462.57722 227412.62489 -44256.23467 kin. ener. [Kcal/mol] : 0.12349 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.84321 28.84806 -3.28212 velocity [A/ps] : 0.01118 0.02232 -0.01237 ang. mom. [amu A/ps] : -5817.30253 -45068.54831 57837.05354 kin. ener. [Kcal/mol] : 0.27300 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.84321 28.84806 -3.28212 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13362.699 E(kin)=3556.378 temperature=202.770 | | Etotal =-16919.077 grad(E)=14.126 E(BOND)=794.736 E(ANGL)=577.371 | | E(DIHE)=837.886 E(IMPR)=87.348 E(VDW )=978.316 E(ELEC)=-20242.155 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=43.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11061.868 E(kin)=3280.613 temperature=187.047 | | Etotal =-14342.481 grad(E)=23.654 E(BOND)=1565.095 E(ANGL)=1033.132 | | E(DIHE)=831.216 E(IMPR)=112.734 E(VDW )=862.967 E(ELEC)=-19848.826 | | E(HARM)=1036.707 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=57.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11967.871 E(kin)=3131.429 temperature=178.541 | | Etotal =-15099.300 grad(E)=21.309 E(BOND)=1284.184 E(ANGL)=912.395 | | E(DIHE)=838.898 E(IMPR)=97.554 E(VDW )=980.016 E(ELEC)=-20074.995 | | E(HARM)=803.118 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=54.515 | | 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)=735.706 E(kin)=222.260 temperature=12.672 | | Etotal =614.552 grad(E)=1.923 E(BOND)=134.690 E(ANGL)=108.098 | | E(DIHE)=2.961 E(IMPR)=9.249 E(VDW )=68.682 E(ELEC)=155.773 | | E(HARM)=346.449 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=3.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11215.383 E(kin)=3469.544 temperature=197.819 | | Etotal =-14684.927 grad(E)=23.837 E(BOND)=1367.709 E(ANGL)=1092.182 | | E(DIHE)=827.927 E(IMPR)=102.406 E(VDW )=1147.481 E(ELEC)=-20177.073 | | E(HARM)=896.561 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=52.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11104.564 E(kin)=3540.465 temperature=201.863 | | Etotal =-14645.028 grad(E)=22.781 E(BOND)=1394.127 E(ANGL)=1000.308 | | E(DIHE)=830.581 E(IMPR)=106.351 E(VDW )=991.039 E(ELEC)=-19990.233 | | E(HARM)=964.877 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=51.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.707 E(kin)=131.499 temperature=7.498 | | Etotal =139.736 grad(E)=1.111 E(BOND)=88.893 E(ANGL)=73.381 | | E(DIHE)=2.859 E(IMPR)=3.647 E(VDW )=79.371 E(ELEC)=114.955 | | E(HARM)=35.565 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11536.217 E(kin)=3335.947 temperature=190.202 | | Etotal =-14872.164 grad(E)=22.045 E(BOND)=1339.155 E(ANGL)=956.352 | | E(DIHE)=834.740 E(IMPR)=101.953 E(VDW )=985.527 E(ELEC)=-20032.614 | | E(HARM)=883.997 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=53.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=676.974 E(kin)=274.178 temperature=15.632 | | Etotal =500.191 grad(E)=1.734 E(BOND)=126.663 E(ANGL)=102.309 | | E(DIHE)=5.076 E(IMPR)=8.293 E(VDW )=74.423 E(ELEC)=143.304 | | E(HARM)=259.205 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=5.498 | | 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 566977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11147.353 E(kin)=3548.154 temperature=202.301 | | Etotal =-14695.508 grad(E)=22.366 E(BOND)=1342.516 E(ANGL)=956.636 | | E(DIHE)=837.004 E(IMPR)=103.117 E(VDW )=924.648 E(ELEC)=-19865.547 | | E(HARM)=943.686 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=54.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11195.346 E(kin)=3496.874 temperature=199.378 | | Etotal =-14692.219 grad(E)=22.588 E(BOND)=1379.379 E(ANGL)=994.768 | | E(DIHE)=829.874 E(IMPR)=100.450 E(VDW )=1018.695 E(ELEC)=-19987.423 | | E(HARM)=909.559 E(CDIH)=7.185 E(NCS )=0.000 E(NOE )=55.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.060 E(kin)=107.747 temperature=6.143 | | Etotal =106.962 grad(E)=0.987 E(BOND)=80.252 E(ANGL)=57.409 | | E(DIHE)=3.005 E(IMPR)=2.068 E(VDW )=79.658 E(ELEC)=77.714 | | E(HARM)=17.856 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=5.078 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11422.594 E(kin)=3389.589 temperature=193.261 | | Etotal =-14812.183 grad(E)=22.226 E(BOND)=1352.563 E(ANGL)=969.157 | | E(DIHE)=833.118 E(IMPR)=101.452 E(VDW )=996.583 E(ELEC)=-20017.550 | | E(HARM)=892.518 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=53.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=575.758 E(kin)=244.418 temperature=13.936 | | Etotal =421.667 grad(E)=1.548 E(BOND)=114.900 E(ANGL)=91.677 | | E(DIHE)=5.044 E(IMPR)=6.912 E(VDW )=77.796 E(ELEC)=127.113 | | E(HARM)=212.233 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=5.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11245.136 E(kin)=3581.711 temperature=204.215 | | Etotal =-14826.847 grad(E)=21.764 E(BOND)=1328.007 E(ANGL)=913.248 | | E(DIHE)=844.930 E(IMPR)=98.708 E(VDW )=1022.899 E(ELEC)=-19931.627 | | E(HARM)=845.109 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=44.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11190.934 E(kin)=3525.967 temperature=201.036 | | Etotal =-14716.900 grad(E)=22.573 E(BOND)=1370.088 E(ANGL)=971.555 | | E(DIHE)=841.587 E(IMPR)=103.720 E(VDW )=969.168 E(ELEC)=-19940.817 | | E(HARM)=908.523 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=52.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.856 E(kin)=79.050 temperature=4.507 | | Etotal =80.042 grad(E)=0.723 E(BOND)=59.450 E(ANGL)=42.717 | | E(DIHE)=2.512 E(IMPR)=2.023 E(VDW )=44.485 E(ELEC)=45.433 | | E(HARM)=27.291 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=6.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11364.679 E(kin)=3423.683 temperature=195.205 | | Etotal =-14788.362 grad(E)=22.313 E(BOND)=1356.944 E(ANGL)=969.757 | | E(DIHE)=835.235 E(IMPR)=102.019 E(VDW )=989.729 E(ELEC)=-19998.367 | | E(HARM)=896.519 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=53.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=508.718 E(kin)=223.282 temperature=12.731 | | Etotal =369.671 grad(E)=1.396 E(BOND)=104.128 E(ANGL)=82.224 | | E(DIHE)=5.840 E(IMPR)=6.150 E(VDW )=71.936 E(ELEC)=117.210 | | E(HARM)=184.436 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=5.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.84574 28.85069 -3.28520 velocity [A/ps] : -0.05623 -0.02385 -0.02899 ang. mom. [amu A/ps] : 70206.54585 146777.70973 83800.38184 kin. ener. [Kcal/mol] : 1.60695 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.84574 28.85069 -3.28520 velocity [A/ps] : -0.01618 0.01639 0.01386 ang. mom. [amu A/ps] : 77023.41391-184702.67259 -40816.91096 kin. ener. [Kcal/mol] : 0.25401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.84574 28.85069 -3.28520 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10360.380 E(kin)=5311.576 temperature=302.845 | | Etotal =-15671.956 grad(E)=21.333 E(BOND)=1328.007 E(ANGL)=913.248 | | E(DIHE)=844.930 E(IMPR)=98.708 E(VDW )=1022.899 E(ELEC)=-19931.627 | | E(HARM)=0.000 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=44.685 | | 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 567138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7516.547 E(kin)=5046.633 temperature=287.739 | | Etotal =-12563.180 grad(E)=29.440 E(BOND)=2082.081 E(ANGL)=1452.231 | | E(DIHE)=840.459 E(IMPR)=118.822 E(VDW )=846.554 E(ELEC)=-19416.778 | | E(HARM)=1444.606 E(CDIH)=10.864 E(NCS )=0.000 E(NOE )=57.982 | | 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)=-8688.472 E(kin)=4795.364 temperature=273.412 | | Etotal =-13483.836 grad(E)=27.215 E(BOND)=1839.221 E(ANGL)=1302.884 | | E(DIHE)=838.243 E(IMPR)=106.360 E(VDW )=1003.795 E(ELEC)=-19766.079 | | E(HARM)=1128.377 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=54.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=932.621 E(kin)=247.137 temperature=14.091 | | Etotal =806.790 grad(E)=1.761 E(BOND)=142.138 E(ANGL)=126.126 | | E(DIHE)=2.603 E(IMPR)=5.527 E(VDW )=99.767 E(ELEC)=209.289 | | E(HARM)=488.980 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=5.538 | | 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 567553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7543.522 E(kin)=5280.113 temperature=301.051 | | Etotal =-12823.635 grad(E)=29.896 E(BOND)=2021.370 E(ANGL)=1505.783 | | E(DIHE)=836.513 E(IMPR)=115.404 E(VDW )=1143.960 E(ELEC)=-19802.173 | | E(HARM)=1281.852 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=60.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7481.355 E(kin)=5274.002 temperature=300.702 | | Etotal =-12755.357 grad(E)=28.922 E(BOND)=2017.342 E(ANGL)=1436.528 | | E(DIHE)=835.441 E(IMPR)=114.083 E(VDW )=988.058 E(ELEC)=-19547.972 | | E(HARM)=1333.387 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=57.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.504 E(kin)=116.131 temperature=6.621 | | Etotal =120.029 grad(E)=0.951 E(BOND)=88.562 E(ANGL)=73.859 | | E(DIHE)=3.786 E(IMPR)=3.138 E(VDW )=101.748 E(ELEC)=149.485 | | E(HARM)=30.659 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=2.072 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8084.913 E(kin)=5034.683 temperature=287.057 | | Etotal =-13119.597 grad(E)=28.069 E(BOND)=1928.282 E(ANGL)=1369.706 | | E(DIHE)=836.842 E(IMPR)=110.222 E(VDW )=995.927 E(ELEC)=-19657.025 | | E(HARM)=1230.882 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=56.325 | | 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 100 steps ----------------------- | E(kin)+E(total)=894.147 E(kin)=307.498 temperature=17.532 | | Etotal =682.150 grad(E)=1.653 E(BOND)=148.172 E(ANGL)=123.071 | | E(DIHE)=3.538 E(IMPR)=5.926 E(VDW )=101.069 E(ELEC)=212.053 | | E(HARM)=361.287 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=4.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7587.368 E(kin)=5245.285 temperature=299.065 | | Etotal =-12832.653 grad(E)=28.733 E(BOND)=2009.048 E(ANGL)=1376.916 | | E(DIHE)=844.854 E(IMPR)=121.830 E(VDW )=1002.352 E(ELEC)=-19577.745 | | E(HARM)=1319.803 E(CDIH)=11.576 E(NCS )=0.000 E(NOE )=58.713 | | 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)=-7634.512 E(kin)=5266.224 temperature=300.259 | | Etotal =-12900.736 grad(E)=28.656 E(BOND)=1989.675 E(ANGL)=1412.127 | | E(DIHE)=835.230 E(IMPR)=112.350 E(VDW )=1035.636 E(ELEC)=-19638.508 | | E(HARM)=1286.311 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=57.453 | | 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)=33.258 E(kin)=108.525 temperature=6.188 | | Etotal =107.907 grad(E)=0.812 E(BOND)=70.956 E(ANGL)=56.223 | | E(DIHE)=3.448 E(IMPR)=3.843 E(VDW )=42.976 E(ELEC)=65.428 | | E(HARM)=30.687 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=4.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7934.779 E(kin)=5111.864 temperature=291.458 | | Etotal =-13046.643 grad(E)=28.264 E(BOND)=1948.746 E(ANGL)=1383.846 | | E(DIHE)=836.305 E(IMPR)=110.931 E(VDW )=1009.163 E(ELEC)=-19650.853 | | E(HARM)=1249.358 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=56.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=760.558 E(kin)=280.849 temperature=16.013 | | Etotal =569.864 grad(E)=1.455 E(BOND)=130.968 E(ANGL)=107.477 | | E(DIHE)=3.590 E(IMPR)=5.416 E(VDW )=88.182 E(ELEC)=177.429 | | E(HARM)=296.674 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=4.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7683.163 E(kin)=5400.857 temperature=307.935 | | Etotal =-13084.020 grad(E)=27.743 E(BOND)=1952.736 E(ANGL)=1325.343 | | E(DIHE)=850.907 E(IMPR)=112.425 E(VDW )=1005.154 E(ELEC)=-19647.088 | | E(HARM)=1247.910 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=57.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7645.449 E(kin)=5281.007 temperature=301.102 | | Etotal =-12926.456 grad(E)=28.636 E(BOND)=1984.504 E(ANGL)=1403.963 | | E(DIHE)=846.897 E(IMPR)=117.621 E(VDW )=999.043 E(ELEC)=-19644.065 | | E(HARM)=1296.360 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=60.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.789 E(kin)=72.709 temperature=4.146 | | Etotal =74.353 grad(E)=0.488 E(BOND)=78.911 E(ANGL)=49.581 | | E(DIHE)=3.991 E(IMPR)=2.105 E(VDW )=7.288 E(ELEC)=57.469 | | E(HARM)=21.868 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=6.290 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7862.447 E(kin)=5154.149 temperature=293.869 | | Etotal =-13016.596 grad(E)=28.357 E(BOND)=1957.686 E(ANGL)=1388.875 | | E(DIHE)=838.953 E(IMPR)=112.604 E(VDW )=1006.633 E(ELEC)=-19649.156 | | E(HARM)=1261.109 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=57.651 | | 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 200 steps ----------------------- | E(kin)+E(total)=670.672 E(kin)=256.599 temperature=14.630 | | Etotal =497.644 grad(E)=1.294 E(BOND)=121.082 E(ANGL)=96.716 | | E(DIHE)=5.889 E(IMPR)=5.613 E(VDW )=76.580 E(ELEC)=156.349 | | E(HARM)=257.964 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=5.226 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85118 28.84911 -3.29010 velocity [A/ps] : 0.00787 -0.02405 -0.05925 ang. mom. [amu A/ps] : 75943.89770 -79394.26896 24908.13064 kin. ener. [Kcal/mol] : 1.45942 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85118 28.84911 -3.29010 velocity [A/ps] : 0.02624 -0.02094 0.00628 ang. mom. [amu A/ps] : -12461.24764 -501.80105 -19362.90831 kin. ener. [Kcal/mol] : 0.41008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85118 28.84911 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7333.172 E(kin)=6998.759 temperature=399.041 | | Etotal =-14331.930 grad(E)=27.309 E(BOND)=1952.736 E(ANGL)=1325.343 | | E(DIHE)=850.907 E(IMPR)=112.425 E(VDW )=1005.154 E(ELEC)=-19647.088 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=57.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4009.774 E(kin)=6845.494 temperature=390.302 | | Etotal =-10855.267 grad(E)=33.966 E(BOND)=2699.440 E(ANGL)=1809.988 | | E(DIHE)=855.865 E(IMPR)=137.814 E(VDW )=863.073 E(ELEC)=-19160.182 | | E(HARM)=1855.189 E(CDIH)=12.774 E(NCS )=0.000 E(NOE )=70.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5408.943 E(kin)=6470.849 temperature=368.942 | | Etotal =-11879.792 grad(E)=32.330 E(BOND)=2408.776 E(ANGL)=1694.378 | | E(DIHE)=853.747 E(IMPR)=123.516 E(VDW )=1002.034 E(ELEC)=-19472.097 | | E(HARM)=1435.144 E(CDIH)=11.810 E(NCS )=0.000 E(NOE )=62.899 | | 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)=1100.131 E(kin)=274.883 temperature=15.673 | | Etotal =967.412 grad(E)=1.627 E(BOND)=178.547 E(ANGL)=135.243 | | E(DIHE)=5.121 E(IMPR)=7.374 E(VDW )=70.597 E(ELEC)=190.532 | | E(HARM)=618.123 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3916.816 E(kin)=6958.474 temperature=396.744 | | Etotal =-10875.291 grad(E)=34.993 E(BOND)=2673.096 E(ANGL)=1975.496 | | E(DIHE)=850.230 E(IMPR)=135.681 E(VDW )=1089.270 E(ELEC)=-19403.436 | | E(HARM)=1717.276 E(CDIH)=15.343 E(NCS )=0.000 E(NOE )=71.753 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3924.727 E(kin)=7005.199 temperature=399.408 | | Etotal =-10929.927 grad(E)=34.157 E(BOND)=2635.373 E(ANGL)=1872.306 | | E(DIHE)=850.782 E(IMPR)=132.096 E(VDW )=928.253 E(ELEC)=-19152.562 | | E(HARM)=1727.985 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=64.664 | | 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)=19.092 E(kin)=105.038 temperature=5.989 | | Etotal =101.579 grad(E)=0.737 E(BOND)=79.907 E(ANGL)=78.673 | | E(DIHE)=2.249 E(IMPR)=4.951 E(VDW )=81.119 E(ELEC)=106.344 | | E(HARM)=31.859 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4666.835 E(kin)=6738.024 temperature=384.175 | | Etotal =-11404.859 grad(E)=33.243 E(BOND)=2522.075 E(ANGL)=1783.342 | | E(DIHE)=852.265 E(IMPR)=127.806 E(VDW )=965.144 E(ELEC)=-19312.330 | | E(HARM)=1581.565 E(CDIH)=11.493 E(NCS )=0.000 E(NOE )=63.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1075.198 E(kin)=338.643 temperature=19.308 | | Etotal =835.861 grad(E)=1.559 E(BOND)=178.797 E(ANGL)=141.967 | | E(DIHE)=4.224 E(IMPR)=7.605 E(VDW )=84.516 E(ELEC)=222.107 | | E(HARM)=461.503 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=5.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3988.953 E(kin)=7085.372 temperature=403.979 | | Etotal =-11074.325 grad(E)=33.826 E(BOND)=2511.858 E(ANGL)=1886.294 | | E(DIHE)=850.294 E(IMPR)=133.572 E(VDW )=962.928 E(ELEC)=-19109.028 | | E(HARM)=1618.311 E(CDIH)=11.492 E(NCS )=0.000 E(NOE )=59.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4011.738 E(kin)=7028.722 temperature=400.749 | | Etotal =-11040.460 grad(E)=34.026 E(BOND)=2611.727 E(ANGL)=1834.943 | | E(DIHE)=847.581 E(IMPR)=129.849 E(VDW )=1031.424 E(ELEC)=-19219.076 | | E(HARM)=1641.376 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=67.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.911 E(kin)=94.100 temperature=5.365 | | Etotal =91.451 grad(E)=0.651 E(BOND)=76.077 E(ANGL)=74.907 | | E(DIHE)=4.181 E(IMPR)=2.535 E(VDW )=61.738 E(ELEC)=105.456 | | E(HARM)=22.770 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=5.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4448.469 E(kin)=6834.924 temperature=389.700 | | Etotal =-11283.393 grad(E)=33.504 E(BOND)=2551.959 E(ANGL)=1800.542 | | E(DIHE)=850.703 E(IMPR)=128.487 E(VDW )=987.237 E(ELEC)=-19281.245 | | E(HARM)=1601.502 E(CDIH)=12.346 E(NCS )=0.000 E(NOE )=65.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=930.885 E(kin)=313.342 temperature=17.866 | | Etotal =705.742 grad(E)=1.377 E(BOND)=158.201 E(ANGL)=126.090 | | E(DIHE)=4.754 E(IMPR)=6.452 E(VDW )=83.718 E(ELEC)=196.284 | | E(HARM)=378.097 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4111.348 E(kin)=7216.877 temperature=411.477 | | Etotal =-11328.225 grad(E)=32.812 E(BOND)=2472.146 E(ANGL)=1748.104 | | E(DIHE)=853.804 E(IMPR)=140.698 E(VDW )=988.793 E(ELEC)=-19192.304 | | E(HARM)=1579.087 E(CDIH)=16.804 E(NCS )=0.000 E(NOE )=64.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4027.185 E(kin)=7038.580 temperature=401.311 | | Etotal =-11065.765 grad(E)=33.938 E(BOND)=2597.262 E(ANGL)=1843.152 | | E(DIHE)=849.250 E(IMPR)=129.682 E(VDW )=959.985 E(ELEC)=-19172.346 | | E(HARM)=1651.037 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=64.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.362 E(kin)=86.556 temperature=4.935 | | Etotal =97.962 grad(E)=0.693 E(BOND)=58.377 E(ANGL)=63.186 | | E(DIHE)=3.129 E(IMPR)=8.432 E(VDW )=12.026 E(ELEC)=62.809 | | E(HARM)=38.561 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4343.148 E(kin)=6885.838 temperature=392.603 | | Etotal =-11228.986 grad(E)=33.613 E(BOND)=2563.285 E(ANGL)=1811.195 | | E(DIHE)=850.340 E(IMPR)=128.786 E(VDW )=980.424 E(ELEC)=-19254.020 | | E(HARM)=1613.886 E(CDIH)=12.307 E(NCS )=0.000 E(NOE )=64.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=826.657 E(kin)=288.595 temperature=16.455 | | Etotal =620.349 grad(E)=1.256 E(BOND)=141.448 E(ANGL)=115.163 | | E(DIHE)=4.449 E(IMPR)=7.019 E(VDW )=73.702 E(ELEC)=179.179 | | E(HARM)=328.710 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=5.666 | | 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] : -27.85373 28.84973 -3.28960 velocity [A/ps] : -0.01793 -0.01923 -0.01809 ang. mom. [amu A/ps] :-128871.46743-262928.89958-101559.93115 kin. ener. [Kcal/mol] : 0.35816 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85373 28.84973 -3.28960 velocity [A/ps] : -0.05582 -0.00780 0.00517 ang. mom. [amu A/ps] : 280816.56346 322228.48576-109057.18313 kin. ener. [Kcal/mol] : 1.12635 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85373 28.84973 -3.28960 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4198.875 E(kin)=8708.438 temperature=496.520 | | Etotal =-12907.312 grad(E)=32.319 E(BOND)=2472.146 E(ANGL)=1748.104 | | E(DIHE)=853.804 E(IMPR)=140.698 E(VDW )=988.793 E(ELEC)=-19192.304 | | E(HARM)=0.000 E(CDIH)=16.804 E(NCS )=0.000 E(NOE )=64.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-201.805 E(kin)=8643.571 temperature=492.821 | | Etotal =-8845.376 grad(E)=38.164 E(BOND)=3254.802 E(ANGL)=2248.929 | | E(DIHE)=855.537 E(IMPR)=162.710 E(VDW )=765.983 E(ELEC)=-18553.418 | | E(HARM)=2320.606 E(CDIH)=15.501 E(NCS )=0.000 E(NOE )=83.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1968.506 E(kin)=8113.759 temperature=462.614 | | Etotal =-10082.265 grad(E)=36.120 E(BOND)=2938.950 E(ANGL)=2123.163 | | E(DIHE)=852.116 E(IMPR)=145.233 E(VDW )=923.728 E(ELEC)=-18915.010 | | E(HARM)=1760.271 E(CDIH)=15.110 E(NCS )=0.000 E(NOE )=74.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1359.866 E(kin)=312.219 temperature=17.801 | | Etotal =1238.307 grad(E)=1.571 E(BOND)=203.432 E(ANGL)=141.850 | | E(DIHE)=2.955 E(IMPR)=10.905 E(VDW )=94.348 E(ELEC)=241.526 | | E(HARM)=791.313 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=6.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-394.082 E(kin)=8699.044 temperature=495.984 | | Etotal =-9093.126 grad(E)=38.467 E(BOND)=3336.711 E(ANGL)=2290.696 | | E(DIHE)=846.016 E(IMPR)=149.669 E(VDW )=1022.672 E(ELEC)=-18855.687 | | E(HARM)=2002.715 E(CDIH)=25.129 E(NCS )=0.000 E(NOE )=88.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-271.786 E(kin)=8803.812 temperature=501.958 | | Etotal =-9075.598 grad(E)=37.984 E(BOND)=3206.144 E(ANGL)=2294.669 | | E(DIHE)=851.817 E(IMPR)=159.012 E(VDW )=881.996 E(ELEC)=-18606.345 | | E(HARM)=2040.666 E(CDIH)=19.345 E(NCS )=0.000 E(NOE )=77.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.769 E(kin)=89.056 temperature=5.078 | | Etotal =130.024 grad(E)=0.479 E(BOND)=95.288 E(ANGL)=60.341 | | E(DIHE)=3.645 E(IMPR)=2.721 E(VDW )=88.864 E(ELEC)=122.482 | | E(HARM)=101.902 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=9.093 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1120.146 E(kin)=8458.785 temperature=482.286 | | Etotal =-9578.932 grad(E)=37.052 E(BOND)=3072.547 E(ANGL)=2208.916 | | E(DIHE)=851.966 E(IMPR)=152.122 E(VDW )=902.862 E(ELEC)=-18760.678 | | E(HARM)=1900.469 E(CDIH)=17.227 E(NCS )=0.000 E(NOE )=75.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1284.029 E(kin)=414.426 temperature=23.629 | | Etotal =1014.150 grad(E)=1.489 E(BOND)=207.558 E(ANGL)=138.690 | | E(DIHE)=3.321 E(IMPR)=10.518 E(VDW )=93.992 E(ELEC)=245.941 | | E(HARM)=581.322 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=8.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-447.631 E(kin)=8761.033 temperature=499.519 | | Etotal =-9208.664 grad(E)=37.561 E(BOND)=3040.778 E(ANGL)=2343.477 | | E(DIHE)=845.414 E(IMPR)=144.122 E(VDW )=893.845 E(ELEC)=-18581.390 | | E(HARM)=2020.578 E(CDIH)=17.852 E(NCS )=0.000 E(NOE )=66.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-444.272 E(kin)=8778.064 temperature=500.490 | | Etotal =-9222.336 grad(E)=37.758 E(BOND)=3167.226 E(ANGL)=2253.215 | | E(DIHE)=847.131 E(IMPR)=137.602 E(VDW )=978.767 E(ELEC)=-18738.506 | | E(HARM)=2041.894 E(CDIH)=14.526 E(NCS )=0.000 E(NOE )=75.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.693 E(kin)=52.975 temperature=3.020 | | Etotal =49.473 grad(E)=0.244 E(BOND)=66.852 E(ANGL)=44.418 | | E(DIHE)=2.360 E(IMPR)=3.540 E(VDW )=74.496 E(ELEC)=94.716 | | E(HARM)=23.819 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=8.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-894.855 E(kin)=8565.212 temperature=488.354 | | Etotal =-9460.066 grad(E)=37.288 E(BOND)=3104.107 E(ANGL)=2223.683 | | E(DIHE)=850.355 E(IMPR)=147.282 E(VDW )=928.163 E(ELEC)=-18753.287 | | E(HARM)=1947.611 E(CDIH)=16.327 E(NCS )=0.000 E(NOE )=75.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1095.814 E(kin)=371.602 temperature=21.187 | | Etotal =845.423 grad(E)=1.269 E(BOND)=179.449 E(ANGL)=117.970 | | E(DIHE)=3.795 E(IMPR)=11.170 E(VDW )=94.973 E(ELEC)=208.385 | | E(HARM)=479.504 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=8.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-519.413 E(kin)=8957.683 temperature=510.731 | | Etotal =-9477.096 grad(E)=37.329 E(BOND)=3071.058 E(ANGL)=2203.032 | | E(DIHE)=855.422 E(IMPR)=152.205 E(VDW )=965.882 E(ELEC)=-18787.724 | | E(HARM)=1957.796 E(CDIH)=22.253 E(NCS )=0.000 E(NOE )=82.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-449.928 E(kin)=8785.750 temperature=500.928 | | Etotal =-9235.679 grad(E)=37.780 E(BOND)=3156.117 E(ANGL)=2287.021 | | E(DIHE)=848.322 E(IMPR)=146.352 E(VDW )=883.304 E(ELEC)=-18669.496 | | E(HARM)=2021.625 E(CDIH)=17.965 E(NCS )=0.000 E(NOE )=73.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.242 E(kin)=64.737 temperature=3.691 | | Etotal =73.974 grad(E)=0.247 E(BOND)=80.490 E(ANGL)=44.496 | | E(DIHE)=5.403 E(IMPR)=5.833 E(VDW )=33.738 E(ELEC)=65.772 | | E(HARM)=31.436 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=8.224 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-783.623 E(kin)=8620.346 temperature=491.497 | | Etotal =-9403.969 grad(E)=37.411 E(BOND)=3117.109 E(ANGL)=2239.517 | | E(DIHE)=849.847 E(IMPR)=147.050 E(VDW )=916.949 E(ELEC)=-18732.339 | | E(HARM)=1966.114 E(CDIH)=16.736 E(NCS )=0.000 E(NOE )=75.049 | | 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 200 steps ----------------------- | E(kin)+E(total)=968.431 E(kin)=337.243 temperature=19.228 | | Etotal =739.503 grad(E)=1.126 E(BOND)=162.106 E(ANGL)=108.097 | | E(DIHE)=4.345 E(IMPR)=10.112 E(VDW )=86.179 E(ELEC)=186.992 | | E(HARM)=416.794 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=8.346 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.02805 0.04608 0.03402 ang. mom. [amu A/ps] :-227176.41744-422893.77144-219906.81550 kin. ener. [Kcal/mol] : 1.43018 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.01092 0.02031 -0.03856 ang. mom. [amu A/ps] : 273436.26595 -89147.05097 140138.62434 kin. ener. [Kcal/mol] : 0.70963 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/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 14962 exclusions, 5043 interactions(1-4) and 9919 GB exclusions NBONDS: found 567967 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)=-895.313 E(kin)=8828.734 temperature=503.379 | | Etotal =-9724.048 grad(E)=36.876 E(BOND)=3071.058 E(ANGL)=2203.032 | | E(DIHE)=2566.266 E(IMPR)=152.205 E(VDW )=965.882 E(ELEC)=-18787.724 | | E(HARM)=0.000 E(CDIH)=22.253 E(NCS )=0.000 E(NOE )=82.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-711.427 E(kin)=8766.112 temperature=499.808 | | Etotal =-9477.539 grad(E)=37.028 E(BOND)=2929.757 E(ANGL)=2419.803 | | E(DIHE)=2160.287 E(IMPR)=173.147 E(VDW )=751.550 E(ELEC)=-18031.151 | | E(HARM)=0.000 E(CDIH)=24.702 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-764.985 E(kin)=8744.240 temperature=498.561 | | Etotal =-9509.225 grad(E)=36.833 E(BOND)=2982.673 E(ANGL)=2345.627 | | E(DIHE)=2321.216 E(IMPR)=164.070 E(VDW )=957.917 E(ELEC)=-18389.765 | | E(HARM)=0.000 E(CDIH)=22.094 E(NCS )=0.000 E(NOE )=86.943 | | 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)=138.433 E(kin)=131.949 temperature=7.523 | | Etotal =173.636 grad(E)=0.327 E(BOND)=91.003 E(ANGL)=56.476 | | E(DIHE)=109.790 E(IMPR)=5.362 E(VDW )=140.175 E(ELEC)=269.843 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=7.011 | | 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 569675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-989.104 E(kin)=8797.259 temperature=501.584 | | Etotal =-9786.363 grad(E)=36.892 E(BOND)=2836.139 E(ANGL)=2515.636 | | E(DIHE)=2055.393 E(IMPR)=185.666 E(VDW )=635.933 E(ELEC)=-18126.122 | | E(HARM)=0.000 E(CDIH)=25.771 E(NCS )=0.000 E(NOE )=85.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-868.374 E(kin)=8806.323 temperature=502.101 | | Etotal =-9674.697 grad(E)=36.774 E(BOND)=2935.845 E(ANGL)=2450.332 | | E(DIHE)=2091.266 E(IMPR)=184.582 E(VDW )=626.860 E(ELEC)=-18074.514 | | E(HARM)=0.000 E(CDIH)=21.739 E(NCS )=0.000 E(NOE )=89.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.254 E(kin)=87.034 temperature=4.962 | | Etotal =109.470 grad(E)=0.463 E(BOND)=78.707 E(ANGL)=58.695 | | E(DIHE)=33.575 E(IMPR)=10.483 E(VDW )=47.058 E(ELEC)=38.153 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=9.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-816.679 E(kin)=8775.282 temperature=500.331 | | Etotal =-9591.961 grad(E)=36.803 E(BOND)=2959.259 E(ANGL)=2397.980 | | E(DIHE)=2206.241 E(IMPR)=174.326 E(VDW )=792.389 E(ELEC)=-18232.140 | | E(HARM)=0.000 E(CDIH)=21.917 E(NCS )=0.000 E(NOE )=88.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.048 E(kin)=116.001 temperature=6.614 | | Etotal =167.068 grad(E)=0.402 E(BOND)=88.240 E(ANGL)=77.834 | | E(DIHE)=140.747 E(IMPR)=13.210 E(VDW )=195.784 E(ELEC)=248.960 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=8.192 | | 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 573475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1261.359 E(kin)=8884.652 temperature=506.567 | | Etotal =-10146.010 grad(E)=36.778 E(BOND)=2782.373 E(ANGL)=2516.625 | | E(DIHE)=1963.960 E(IMPR)=180.896 E(VDW )=677.098 E(ELEC)=-18382.677 | | E(HARM)=0.000 E(CDIH)=20.366 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1094.069 E(kin)=8807.537 temperature=502.170 | | Etotal =-9901.606 grad(E)=36.529 E(BOND)=2903.526 E(ANGL)=2440.841 | | E(DIHE)=2002.799 E(IMPR)=180.600 E(VDW )=631.280 E(ELEC)=-18177.009 | | E(HARM)=0.000 E(CDIH)=20.118 E(NCS )=0.000 E(NOE )=96.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.615 E(kin)=88.218 temperature=5.030 | | Etotal =123.256 grad(E)=0.397 E(BOND)=59.943 E(ANGL)=61.721 | | E(DIHE)=31.411 E(IMPR)=4.848 E(VDW )=32.821 E(ELEC)=90.436 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=8.454 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-909.143 E(kin)=8786.033 temperature=500.944 | | Etotal =-9695.176 grad(E)=36.712 E(BOND)=2940.681 E(ANGL)=2412.267 | | E(DIHE)=2138.427 E(IMPR)=176.417 E(VDW )=738.686 E(ELEC)=-18213.763 | | E(HARM)=0.000 E(CDIH)=21.317 E(NCS )=0.000 E(NOE )=90.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.567 E(kin)=108.610 temperature=6.193 | | Etotal =212.081 grad(E)=0.421 E(BOND)=84.136 E(ANGL)=75.609 | | E(DIHE)=150.774 E(IMPR)=11.529 E(VDW )=177.992 E(ELEC)=211.477 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1511.113 E(kin)=8782.422 temperature=500.738 | | Etotal =-10293.535 grad(E)=36.447 E(BOND)=2828.756 E(ANGL)=2527.401 | | E(DIHE)=1951.945 E(IMPR)=178.406 E(VDW )=694.946 E(ELEC)=-18593.755 | | E(HARM)=0.000 E(CDIH)=21.596 E(NCS )=0.000 E(NOE )=97.169 | | 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)=-1413.166 E(kin)=8798.281 temperature=501.642 | | Etotal =-10211.447 grad(E)=36.181 E(BOND)=2855.418 E(ANGL)=2485.862 | | E(DIHE)=1954.147 E(IMPR)=184.489 E(VDW )=705.168 E(ELEC)=-18510.017 | | E(HARM)=0.000 E(CDIH)=19.274 E(NCS )=0.000 E(NOE )=94.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.717 E(kin)=87.076 temperature=4.965 | | Etotal =108.502 grad(E)=0.437 E(BOND)=78.067 E(ANGL)=60.042 | | E(DIHE)=7.212 E(IMPR)=6.656 E(VDW )=27.971 E(ELEC)=51.603 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=5.827 | | 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)=-1035.149 E(kin)=8789.095 temperature=501.119 | | Etotal =-9824.244 grad(E)=36.579 E(BOND)=2919.366 E(ANGL)=2430.665 | | E(DIHE)=2092.357 E(IMPR)=178.435 E(VDW )=730.307 E(ELEC)=-18287.826 | | E(HARM)=0.000 E(CDIH)=20.806 E(NCS )=0.000 E(NOE )=91.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.768 E(kin)=103.783 temperature=5.917 | | Etotal =294.368 grad(E)=0.483 E(BOND)=90.531 E(ANGL)=78.768 | | E(DIHE)=153.069 E(IMPR)=11.090 E(VDW )=155.458 E(ELEC)=225.086 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=8.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1663.468 E(kin)=8731.309 temperature=497.824 | | Etotal =-10394.777 grad(E)=36.018 E(BOND)=2901.762 E(ANGL)=2380.739 | | E(DIHE)=1963.422 E(IMPR)=198.576 E(VDW )=610.018 E(ELEC)=-18566.307 | | E(HARM)=0.000 E(CDIH)=20.861 E(NCS )=0.000 E(NOE )=96.152 | | 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)=-1559.934 E(kin)=8784.515 temperature=500.858 | | Etotal =-10344.448 grad(E)=36.045 E(BOND)=2832.156 E(ANGL)=2477.664 | | E(DIHE)=1957.102 E(IMPR)=191.615 E(VDW )=636.826 E(ELEC)=-18555.174 | | E(HARM)=0.000 E(CDIH)=18.994 E(NCS )=0.000 E(NOE )=96.369 | | 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)=45.502 E(kin)=63.849 temperature=3.640 | | Etotal =82.486 grad(E)=0.345 E(BOND)=57.063 E(ANGL)=58.578 | | E(DIHE)=15.034 E(IMPR)=5.955 E(VDW )=41.966 E(ELEC)=33.776 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=5.741 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1140.106 E(kin)=8788.179 temperature=501.066 | | Etotal =-9928.285 grad(E)=36.472 E(BOND)=2901.924 E(ANGL)=2440.065 | | E(DIHE)=2065.306 E(IMPR)=181.071 E(VDW )=711.610 E(ELEC)=-18341.296 | | E(HARM)=0.000 E(CDIH)=20.444 E(NCS )=0.000 E(NOE )=92.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=317.780 E(kin)=97.136 temperature=5.538 | | Etotal =337.610 grad(E)=0.506 E(BOND)=91.787 E(ANGL)=77.480 | | E(DIHE)=147.364 E(IMPR)=11.544 E(VDW )=145.204 E(ELEC)=228.463 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=8.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1882.297 E(kin)=8693.523 temperature=495.670 | | Etotal =-10575.820 grad(E)=35.763 E(BOND)=2912.964 E(ANGL)=2420.711 | | E(DIHE)=1959.080 E(IMPR)=205.252 E(VDW )=698.518 E(ELEC)=-18893.297 | | E(HARM)=0.000 E(CDIH)=16.482 E(NCS )=0.000 E(NOE )=104.471 | | 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)=-1798.918 E(kin)=8795.661 temperature=501.493 | | Etotal =-10594.579 grad(E)=35.815 E(BOND)=2816.306 E(ANGL)=2410.308 | | E(DIHE)=1953.817 E(IMPR)=197.568 E(VDW )=675.940 E(ELEC)=-18765.417 | | E(HARM)=0.000 E(CDIH)=16.544 E(NCS )=0.000 E(NOE )=100.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.041 E(kin)=52.517 temperature=2.994 | | Etotal =87.188 grad(E)=0.298 E(BOND)=51.441 E(ANGL)=32.531 | | E(DIHE)=5.314 E(IMPR)=4.245 E(VDW )=57.859 E(ELEC)=138.900 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=9.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1249.908 E(kin)=8789.426 temperature=501.138 | | Etotal =-10039.334 grad(E)=36.363 E(BOND)=2887.654 E(ANGL)=2435.106 | | E(DIHE)=2046.724 E(IMPR)=183.821 E(VDW )=705.665 E(ELEC)=-18411.983 | | E(HARM)=0.000 E(CDIH)=19.794 E(NCS )=0.000 E(NOE )=93.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=381.630 E(kin)=91.270 temperature=5.204 | | Etotal =397.379 grad(E)=0.537 E(BOND)=92.086 E(ANGL)=72.815 | | E(DIHE)=140.812 E(IMPR)=12.323 E(VDW )=135.295 E(ELEC)=267.759 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=9.047 | | 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 603051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2056.111 E(kin)=8739.696 temperature=498.302 | | Etotal =-10795.807 grad(E)=35.785 E(BOND)=2859.629 E(ANGL)=2416.833 | | E(DIHE)=1935.680 E(IMPR)=204.383 E(VDW )=610.537 E(ELEC)=-18933.671 | | E(HARM)=0.000 E(CDIH)=23.105 E(NCS )=0.000 E(NOE )=87.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1935.324 E(kin)=8791.927 temperature=501.280 | | Etotal =-10727.251 grad(E)=35.669 E(BOND)=2788.067 E(ANGL)=2456.773 | | E(DIHE)=1939.419 E(IMPR)=203.115 E(VDW )=660.040 E(ELEC)=-18896.032 | | E(HARM)=0.000 E(CDIH)=21.962 E(NCS )=0.000 E(NOE )=99.405 | | 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 50 steps ----------------------- | E(kin)+E(total)=74.541 E(kin)=64.917 temperature=3.701 | | Etotal =98.300 grad(E)=0.172 E(BOND)=56.165 E(ANGL)=29.369 | | E(DIHE)=16.365 E(IMPR)=7.294 E(VDW )=27.578 E(ELEC)=40.175 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=7.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1347.824 E(kin)=8789.783 temperature=501.158 | | Etotal =-10137.608 grad(E)=36.264 E(BOND)=2873.427 E(ANGL)=2438.201 | | E(DIHE)=2031.395 E(IMPR)=186.577 E(VDW )=699.148 E(ELEC)=-18481.133 | | E(HARM)=0.000 E(CDIH)=20.104 E(NCS )=0.000 E(NOE )=94.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=427.966 E(kin)=87.994 temperature=5.017 | | Etotal =441.224 grad(E)=0.557 E(BOND)=94.517 E(ANGL)=68.741 | | E(DIHE)=135.807 E(IMPR)=13.541 E(VDW )=126.702 E(ELEC)=300.622 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=9.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2122.222 E(kin)=8867.033 temperature=505.562 | | Etotal =-10989.255 grad(E)=35.639 E(BOND)=2774.119 E(ANGL)=2352.584 | | E(DIHE)=1916.988 E(IMPR)=194.775 E(VDW )=672.002 E(ELEC)=-19040.628 | | E(HARM)=0.000 E(CDIH)=25.865 E(NCS )=0.000 E(NOE )=115.041 | | 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)=-2072.582 E(kin)=8781.961 temperature=500.712 | | Etotal =-10854.543 grad(E)=35.578 E(BOND)=2765.101 E(ANGL)=2406.552 | | E(DIHE)=1917.301 E(IMPR)=194.087 E(VDW )=673.906 E(ELEC)=-18936.686 | | E(HARM)=0.000 E(CDIH)=19.739 E(NCS )=0.000 E(NOE )=105.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.268 E(kin)=56.971 temperature=3.248 | | Etotal =65.596 grad(E)=0.255 E(BOND)=54.601 E(ANGL)=30.049 | | E(DIHE)=12.572 E(IMPR)=6.674 E(VDW )=19.667 E(ELEC)=43.095 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=8.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1438.419 E(kin)=8788.806 temperature=501.102 | | Etotal =-10227.225 grad(E)=36.178 E(BOND)=2859.887 E(ANGL)=2434.245 | | E(DIHE)=2017.133 E(IMPR)=187.516 E(VDW )=695.992 E(ELEC)=-18538.077 | | E(HARM)=0.000 E(CDIH)=20.058 E(NCS )=0.000 E(NOE )=96.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=466.711 E(kin)=84.779 temperature=4.834 | | Etotal =476.550 grad(E)=0.575 E(BOND)=97.329 E(ANGL)=66.008 | | E(DIHE)=132.596 E(IMPR)=13.121 E(VDW )=119.016 E(ELEC)=319.386 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=9.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2284.765 E(kin)=8796.075 temperature=501.517 | | Etotal =-11080.839 grad(E)=35.128 E(BOND)=2744.382 E(ANGL)=2391.035 | | E(DIHE)=1941.484 E(IMPR)=202.789 E(VDW )=696.751 E(ELEC)=-19200.240 | | E(HARM)=0.000 E(CDIH)=34.817 E(NCS )=0.000 E(NOE )=108.143 | | 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)=-2237.436 E(kin)=8786.206 temperature=500.954 | | Etotal =-11023.642 grad(E)=35.397 E(BOND)=2746.037 E(ANGL)=2402.786 | | E(DIHE)=1920.412 E(IMPR)=200.585 E(VDW )=688.477 E(ELEC)=-19100.698 | | E(HARM)=0.000 E(CDIH)=21.838 E(NCS )=0.000 E(NOE )=96.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.515 E(kin)=55.382 temperature=3.158 | | Etotal =67.686 grad(E)=0.294 E(BOND)=51.441 E(ANGL)=46.466 | | E(DIHE)=10.445 E(IMPR)=3.128 E(VDW )=34.204 E(ELEC)=68.464 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=12.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1527.199 E(kin)=8788.517 temperature=501.086 | | Etotal =-10315.715 grad(E)=36.091 E(BOND)=2847.237 E(ANGL)=2430.749 | | E(DIHE)=2006.386 E(IMPR)=188.968 E(VDW )=695.157 E(ELEC)=-18600.590 | | E(HARM)=0.000 E(CDIH)=20.256 E(NCS )=0.000 E(NOE )=96.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=506.919 E(kin)=82.039 temperature=4.678 | | Etotal =514.802 grad(E)=0.604 E(BOND)=99.973 E(ANGL)=64.889 | | E(DIHE)=128.702 E(IMPR)=13.077 E(VDW )=112.812 E(ELEC)=349.939 | | E(HARM)=0.000 E(CDIH)=5.281 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 | ------------------------------------------------------------------------------- NBONDS: found 629361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2336.095 E(kin)=8852.540 temperature=504.736 | | Etotal =-11188.634 grad(E)=35.167 E(BOND)=2819.788 E(ANGL)=2307.039 | | E(DIHE)=1911.884 E(IMPR)=206.385 E(VDW )=809.763 E(ELEC)=-19338.318 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=81.896 | | 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)=-2393.300 E(kin)=8778.090 temperature=500.491 | | Etotal =-11171.390 grad(E)=35.219 E(BOND)=2734.241 E(ANGL)=2363.958 | | E(DIHE)=1928.805 E(IMPR)=195.910 E(VDW )=698.876 E(ELEC)=-19207.568 | | E(HARM)=0.000 E(CDIH)=20.228 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 50 steps ----------------------- | E(kin)+E(total)=57.738 E(kin)=59.477 temperature=3.391 | | Etotal =69.182 grad(E)=0.212 E(BOND)=47.207 E(ANGL)=38.109 | | E(DIHE)=6.019 E(IMPR)=4.284 E(VDW )=89.156 E(ELEC)=54.488 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=10.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1613.809 E(kin)=8787.474 temperature=501.026 | | Etotal =-10401.283 grad(E)=36.004 E(BOND)=2835.937 E(ANGL)=2424.070 | | E(DIHE)=1998.628 E(IMPR)=189.662 E(VDW )=695.529 E(ELEC)=-18661.288 | | E(HARM)=0.000 E(CDIH)=20.253 E(NCS )=0.000 E(NOE )=95.925 | | 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 500 steps ----------------------- | E(kin)+E(total)=546.914 E(kin)=80.130 temperature=4.569 | | Etotal =552.171 grad(E)=0.633 E(BOND)=101.819 E(ANGL)=65.850 | | E(DIHE)=124.311 E(IMPR)=12.652 E(VDW )=110.679 E(ELEC)=379.034 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=10.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2364.320 E(kin)=8822.462 temperature=503.021 | | Etotal =-11186.782 grad(E)=35.003 E(BOND)=2785.886 E(ANGL)=2340.273 | | E(DIHE)=1924.431 E(IMPR)=185.745 E(VDW )=663.841 E(ELEC)=-19191.841 | | E(HARM)=0.000 E(CDIH)=12.199 E(NCS )=0.000 E(NOE )=92.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2339.496 E(kin)=8771.506 temperature=500.116 | | Etotal =-11111.002 grad(E)=35.317 E(BOND)=2735.966 E(ANGL)=2419.912 | | E(DIHE)=1901.973 E(IMPR)=188.067 E(VDW )=753.103 E(ELEC)=-19225.147 | | E(HARM)=0.000 E(CDIH)=21.774 E(NCS )=0.000 E(NOE )=93.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.444 E(kin)=45.205 temperature=2.577 | | Etotal =51.745 grad(E)=0.207 E(BOND)=49.207 E(ANGL)=45.603 | | E(DIHE)=10.904 E(IMPR)=5.928 E(VDW )=47.044 E(ELEC)=47.219 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=8.187 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1679.780 E(kin)=8786.022 temperature=500.944 | | Etotal =-10465.803 grad(E)=35.942 E(BOND)=2826.849 E(ANGL)=2423.692 | | E(DIHE)=1989.841 E(IMPR)=189.517 E(VDW )=700.763 E(ELEC)=-18712.548 | | E(HARM)=0.000 E(CDIH)=20.391 E(NCS )=0.000 E(NOE )=95.691 | | 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 550 steps ----------------------- | E(kin)+E(total)=561.716 E(kin)=77.743 temperature=4.433 | | Etotal =564.843 grad(E)=0.638 E(BOND)=102.326 E(ANGL)=64.285 | | E(DIHE)=121.783 E(IMPR)=12.203 E(VDW )=107.756 E(ELEC)=396.339 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=9.933 | | 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 645265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2460.459 E(kin)=8814.480 temperature=502.566 | | Etotal =-11274.939 grad(E)=35.106 E(BOND)=2701.782 E(ANGL)=2367.568 | | E(DIHE)=1917.467 E(IMPR)=176.261 E(VDW )=526.597 E(ELEC)=-19088.910 | | E(HARM)=0.000 E(CDIH)=23.611 E(NCS )=0.000 E(NOE )=100.686 | | 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)=-2414.132 E(kin)=8781.124 temperature=500.664 | | Etotal =-11195.256 grad(E)=35.312 E(BOND)=2737.091 E(ANGL)=2384.233 | | E(DIHE)=1915.029 E(IMPR)=180.690 E(VDW )=597.356 E(ELEC)=-19130.459 | | E(HARM)=0.000 E(CDIH)=19.757 E(NCS )=0.000 E(NOE )=101.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.748 E(kin)=43.284 temperature=2.468 | | Etotal =53.450 grad(E)=0.266 E(BOND)=44.204 E(ANGL)=41.298 | | E(DIHE)=9.513 E(IMPR)=6.887 E(VDW )=56.080 E(ELEC)=45.542 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=5.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1740.976 E(kin)=8785.614 temperature=500.920 | | Etotal =-10526.590 grad(E)=35.889 E(BOND)=2819.369 E(ANGL)=2420.404 | | E(DIHE)=1983.607 E(IMPR)=188.781 E(VDW )=692.146 E(ELEC)=-18747.374 | | E(HARM)=0.000 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=96.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=574.899 E(kin)=75.487 temperature=4.304 | | Etotal =577.360 grad(E)=0.640 E(BOND)=101.865 E(ANGL)=63.634 | | E(DIHE)=118.450 E(IMPR)=12.100 E(VDW )=108.271 E(ELEC)=396.873 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=9.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2476.786 E(kin)=8746.591 temperature=498.695 | | Etotal =-11223.378 grad(E)=35.215 E(BOND)=2720.258 E(ANGL)=2373.416 | | E(DIHE)=1857.890 E(IMPR)=192.017 E(VDW )=513.120 E(ELEC)=-19026.232 | | E(HARM)=0.000 E(CDIH)=19.126 E(NCS )=0.000 E(NOE )=127.028 | | 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)=-2480.245 E(kin)=8770.601 temperature=500.064 | | Etotal =-11250.846 grad(E)=35.209 E(BOND)=2720.256 E(ANGL)=2364.721 | | E(DIHE)=1898.452 E(IMPR)=185.365 E(VDW )=502.796 E(ELEC)=-19040.530 | | E(HARM)=0.000 E(CDIH)=18.209 E(NCS )=0.000 E(NOE )=99.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.054 E(kin)=40.659 temperature=2.318 | | Etotal =45.335 grad(E)=0.272 E(BOND)=44.208 E(ANGL)=33.275 | | E(DIHE)=16.171 E(IMPR)=5.108 E(VDW )=26.630 E(ELEC)=28.134 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=7.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1797.843 E(kin)=8784.459 temperature=500.854 | | Etotal =-10582.302 grad(E)=35.837 E(BOND)=2811.745 E(ANGL)=2416.121 | | E(DIHE)=1977.057 E(IMPR)=188.519 E(VDW )=677.581 E(ELEC)=-18769.924 | | E(HARM)=0.000 E(CDIH)=20.175 E(NCS )=0.000 E(NOE )=96.426 | | 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 650 steps ----------------------- | E(kin)+E(total)=586.452 E(kin)=73.506 temperature=4.191 | | Etotal =587.458 grad(E)=0.645 E(BOND)=102.108 E(ANGL)=63.585 | | E(DIHE)=116.130 E(IMPR)=11.747 E(VDW )=115.850 E(ELEC)=389.301 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=9.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2517.490 E(kin)=8812.968 temperature=502.480 | | Etotal =-11330.459 grad(E)=34.985 E(BOND)=2677.954 E(ANGL)=2369.282 | | E(DIHE)=1883.153 E(IMPR)=179.058 E(VDW )=566.094 E(ELEC)=-19128.554 | | E(HARM)=0.000 E(CDIH)=18.445 E(NCS )=0.000 E(NOE )=104.109 | | 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)=-2534.414 E(kin)=8775.320 temperature=500.333 | | Etotal =-11309.733 grad(E)=35.122 E(BOND)=2718.514 E(ANGL)=2378.250 | | E(DIHE)=1873.039 E(IMPR)=183.384 E(VDW )=523.383 E(ELEC)=-19111.139 | | E(HARM)=0.000 E(CDIH)=17.493 E(NCS )=0.000 E(NOE )=107.343 | | 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)=32.082 E(kin)=47.630 temperature=2.716 | | Etotal =51.693 grad(E)=0.283 E(BOND)=41.955 E(ANGL)=40.814 | | E(DIHE)=8.622 E(IMPR)=7.854 E(VDW )=31.621 E(ELEC)=45.262 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=11.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1850.455 E(kin)=8783.807 temperature=500.817 | | Etotal =-10634.262 grad(E)=35.786 E(BOND)=2805.086 E(ANGL)=2413.416 | | E(DIHE)=1969.627 E(IMPR)=188.152 E(VDW )=666.566 E(ELEC)=-18794.297 | | E(HARM)=0.000 E(CDIH)=19.983 E(NCS )=0.000 E(NOE )=97.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=596.169 E(kin)=72.006 temperature=4.105 | | Etotal =596.443 grad(E)=0.653 E(BOND)=101.900 E(ANGL)=62.995 | | E(DIHE)=115.090 E(IMPR)=11.588 E(VDW )=118.790 E(ELEC)=385.485 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=10.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2425.223 E(kin)=8738.495 temperature=498.234 | | Etotal =-11163.718 grad(E)=35.553 E(BOND)=2727.997 E(ANGL)=2440.674 | | E(DIHE)=1895.935 E(IMPR)=197.261 E(VDW )=573.576 E(ELEC)=-19126.086 | | E(HARM)=0.000 E(CDIH)=16.186 E(NCS )=0.000 E(NOE )=110.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2461.325 E(kin)=8758.800 temperature=499.391 | | Etotal =-11220.125 grad(E)=35.215 E(BOND)=2728.632 E(ANGL)=2405.893 | | E(DIHE)=1894.505 E(IMPR)=187.034 E(VDW )=508.510 E(ELEC)=-19059.151 | | E(HARM)=0.000 E(CDIH)=17.287 E(NCS )=0.000 E(NOE )=97.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.461 E(kin)=55.750 temperature=3.179 | | Etotal =57.835 grad(E)=0.355 E(BOND)=53.299 E(ANGL)=42.939 | | E(DIHE)=10.109 E(IMPR)=5.672 E(VDW )=49.257 E(ELEC)=45.808 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=11.826 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1891.180 E(kin)=8782.139 temperature=500.722 | | Etotal =-10673.319 grad(E)=35.748 E(BOND)=2799.989 E(ANGL)=2412.914 | | E(DIHE)=1964.619 E(IMPR)=188.077 E(VDW )=656.029 E(ELEC)=-18811.954 | | E(HARM)=0.000 E(CDIH)=19.803 E(NCS )=0.000 E(NOE )=97.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=595.803 E(kin)=71.311 temperature=4.066 | | Etotal =594.649 grad(E)=0.653 E(BOND)=101.215 E(ANGL)=61.889 | | E(DIHE)=112.786 E(IMPR)=11.294 E(VDW )=122.010 E(ELEC)=378.413 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=10.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2426.255 E(kin)=8761.735 temperature=499.559 | | Etotal =-11187.989 grad(E)=35.830 E(BOND)=2713.673 E(ANGL)=2459.302 | | E(DIHE)=1868.908 E(IMPR)=197.451 E(VDW )=538.475 E(ELEC)=-19099.442 | | E(HARM)=0.000 E(CDIH)=31.479 E(NCS )=0.000 E(NOE )=102.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2408.825 E(kin)=8771.246 temperature=500.101 | | Etotal =-11180.071 grad(E)=35.277 E(BOND)=2729.679 E(ANGL)=2420.583 | | E(DIHE)=1885.253 E(IMPR)=189.547 E(VDW )=509.884 E(ELEC)=-19043.846 | | E(HARM)=0.000 E(CDIH)=22.439 E(NCS )=0.000 E(NOE )=106.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.698 E(kin)=66.962 temperature=3.818 | | Etotal =83.606 grad(E)=0.338 E(BOND)=48.691 E(ANGL)=40.597 | | E(DIHE)=9.103 E(IMPR)=5.961 E(VDW )=55.857 E(ELEC)=101.677 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=11.643 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1923.533 E(kin)=8781.459 temperature=500.683 | | Etotal =-10704.991 grad(E)=35.718 E(BOND)=2795.594 E(ANGL)=2413.393 | | E(DIHE)=1959.658 E(IMPR)=188.169 E(VDW )=646.895 E(ELEC)=-18826.447 | | E(HARM)=0.000 E(CDIH)=19.968 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=590.500 E(kin)=71.096 temperature=4.054 | | Etotal =589.059 grad(E)=0.648 E(BOND)=100.210 E(ANGL)=60.806 | | E(DIHE)=110.905 E(IMPR)=11.042 E(VDW )=124.107 E(ELEC)=371.543 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=10.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2459.948 E(kin)=8749.002 temperature=498.833 | | Etotal =-11208.949 grad(E)=35.235 E(BOND)=2727.359 E(ANGL)=2455.266 | | E(DIHE)=1866.485 E(IMPR)=192.452 E(VDW )=512.872 E(ELEC)=-19101.398 | | E(HARM)=0.000 E(CDIH)=21.225 E(NCS )=0.000 E(NOE )=116.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2462.628 E(kin)=8771.630 temperature=500.123 | | Etotal =-11234.258 grad(E)=35.239 E(BOND)=2722.090 E(ANGL)=2451.424 | | E(DIHE)=1865.631 E(IMPR)=197.409 E(VDW )=531.959 E(ELEC)=-19117.950 | | E(HARM)=0.000 E(CDIH)=17.987 E(NCS )=0.000 E(NOE )=97.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.324 E(kin)=40.166 temperature=2.290 | | Etotal =42.057 grad(E)=0.299 E(BOND)=40.556 E(ANGL)=36.818 | | E(DIHE)=4.333 E(IMPR)=6.311 E(VDW )=21.107 E(ELEC)=27.236 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=7.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1955.244 E(kin)=8780.880 temperature=500.650 | | Etotal =-10736.125 grad(E)=35.690 E(BOND)=2791.271 E(ANGL)=2415.630 | | E(DIHE)=1954.127 E(IMPR)=188.713 E(VDW )=640.134 E(ELEC)=-18843.594 | | E(HARM)=0.000 E(CDIH)=19.852 E(NCS )=0.000 E(NOE )=97.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=586.749 E(kin)=69.696 temperature=3.974 | | Etotal =584.972 grad(E)=0.643 E(BOND)=99.233 E(ANGL)=60.330 | | E(DIHE)=109.850 E(IMPR)=11.038 E(VDW )=123.508 E(ELEC)=366.976 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=10.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2526.600 E(kin)=8823.298 temperature=503.069 | | Etotal =-11349.898 grad(E)=34.924 E(BOND)=2695.348 E(ANGL)=2441.247 | | E(DIHE)=1861.104 E(IMPR)=209.074 E(VDW )=553.134 E(ELEC)=-19219.963 | | E(HARM)=0.000 E(CDIH)=23.682 E(NCS )=0.000 E(NOE )=86.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2511.147 E(kin)=8779.535 temperature=500.574 | | Etotal =-11290.682 grad(E)=35.121 E(BOND)=2716.573 E(ANGL)=2422.562 | | E(DIHE)=1883.242 E(IMPR)=198.884 E(VDW )=552.775 E(ELEC)=-19182.472 | | E(HARM)=0.000 E(CDIH)=22.499 E(NCS )=0.000 E(NOE )=95.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.153 E(kin)=42.107 temperature=2.401 | | Etotal =50.548 grad(E)=0.284 E(BOND)=39.938 E(ANGL)=42.264 | | E(DIHE)=14.454 E(IMPR)=7.220 E(VDW )=39.839 E(ELEC)=43.057 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=12.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1986.128 E(kin)=8780.806 temperature=500.646 | | Etotal =-10766.933 grad(E)=35.658 E(BOND)=2787.121 E(ANGL)=2416.016 | | E(DIHE)=1950.189 E(IMPR)=189.278 E(VDW )=635.281 E(ELEC)=-18862.421 | | E(HARM)=0.000 E(CDIH)=19.999 E(NCS )=0.000 E(NOE )=97.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=584.315 E(kin)=68.456 temperature=3.903 | | Etotal =582.632 grad(E)=0.642 E(BOND)=98.394 E(ANGL)=59.491 | | E(DIHE)=108.036 E(IMPR)=11.108 E(VDW )=122.046 E(ELEC)=365.128 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=10.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2492.449 E(kin)=8779.417 temperature=500.567 | | Etotal =-11271.866 grad(E)=35.136 E(BOND)=2668.737 E(ANGL)=2414.646 | | E(DIHE)=1871.476 E(IMPR)=195.402 E(VDW )=491.866 E(ELEC)=-19027.987 | | E(HARM)=0.000 E(CDIH)=17.748 E(NCS )=0.000 E(NOE )=96.246 | | 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)=-2478.896 E(kin)=8764.557 temperature=499.720 | | Etotal =-11243.453 grad(E)=35.144 E(BOND)=2714.588 E(ANGL)=2441.522 | | E(DIHE)=1878.067 E(IMPR)=198.781 E(VDW )=516.286 E(ELEC)=-19101.460 | | E(HARM)=0.000 E(CDIH)=19.130 E(NCS )=0.000 E(NOE )=89.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.424 E(kin)=48.758 temperature=2.780 | | Etotal =59.863 grad(E)=0.265 E(BOND)=36.329 E(ANGL)=32.897 | | E(DIHE)=9.118 E(IMPR)=5.195 E(VDW )=43.826 E(ELEC)=78.352 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=10.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2012.063 E(kin)=8779.951 temperature=500.597 | | Etotal =-10792.013 grad(E)=35.631 E(BOND)=2783.303 E(ANGL)=2417.358 | | E(DIHE)=1946.393 E(IMPR)=189.778 E(VDW )=629.018 E(ELEC)=-18875.002 | | E(HARM)=0.000 E(CDIH)=19.953 E(NCS )=0.000 E(NOE )=97.185 | | 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 950 steps ----------------------- | E(kin)+E(total)=579.362 E(kin)=67.660 temperature=3.858 | | Etotal =577.152 grad(E)=0.638 E(BOND)=97.487 E(ANGL)=58.671 | | E(DIHE)=106.401 E(IMPR)=11.082 E(VDW )=122.141 E(ELEC)=359.825 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=10.755 | | 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 678515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2450.575 E(kin)=8777.713 temperature=500.470 | | Etotal =-11228.288 grad(E)=35.125 E(BOND)=2706.707 E(ANGL)=2411.425 | | E(DIHE)=1893.273 E(IMPR)=189.687 E(VDW )=521.965 E(ELEC)=-19051.368 | | E(HARM)=0.000 E(CDIH)=14.854 E(NCS )=0.000 E(NOE )=85.170 | | 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)=-2467.833 E(kin)=8764.450 temperature=499.714 | | Etotal =-11232.284 grad(E)=35.211 E(BOND)=2718.804 E(ANGL)=2423.944 | | E(DIHE)=1883.249 E(IMPR)=202.427 E(VDW )=518.745 E(ELEC)=-19090.929 | | E(HARM)=0.000 E(CDIH)=18.476 E(NCS )=0.000 E(NOE )=93.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.620 E(kin)=55.486 temperature=3.164 | | Etotal =56.446 grad(E)=0.325 E(BOND)=47.299 E(ANGL)=28.801 | | E(DIHE)=13.787 E(IMPR)=8.811 E(VDW )=48.075 E(ELEC)=57.827 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=6.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2034.851 E(kin)=8779.176 temperature=500.553 | | Etotal =-10814.027 grad(E)=35.610 E(BOND)=2780.078 E(ANGL)=2417.687 | | E(DIHE)=1943.236 E(IMPR)=190.410 E(VDW )=623.504 E(ELEC)=-18885.798 | | E(HARM)=0.000 E(CDIH)=19.879 E(NCS )=0.000 E(NOE )=96.976 | | 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 1000 steps ----------------------- | E(kin)+E(total)=573.378 E(kin)=67.189 temperature=3.831 | | Etotal =570.803 grad(E)=0.633 E(BOND)=96.633 E(ANGL)=57.565 | | E(DIHE)=104.662 E(IMPR)=11.321 E(VDW )=121.925 E(ELEC)=354.093 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=10.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2497.815 E(kin)=8920.416 temperature=508.606 | | Etotal =-11418.231 grad(E)=34.613 E(BOND)=2651.407 E(ANGL)=2353.585 | | E(DIHE)=1886.363 E(IMPR)=201.384 E(VDW )=385.934 E(ELEC)=-19031.642 | | E(HARM)=0.000 E(CDIH)=32.381 E(NCS )=0.000 E(NOE )=102.358 | | 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)=-2451.029 E(kin)=8776.025 temperature=500.374 | | Etotal =-11227.054 grad(E)=35.319 E(BOND)=2736.510 E(ANGL)=2420.059 | | E(DIHE)=1900.938 E(IMPR)=197.031 E(VDW )=478.231 E(ELEC)=-19071.317 | | E(HARM)=0.000 E(CDIH)=18.137 E(NCS )=0.000 E(NOE )=93.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.095 E(kin)=66.886 temperature=3.814 | | Etotal =71.018 grad(E)=0.351 E(BOND)=44.623 E(ANGL)=40.550 | | E(DIHE)=10.383 E(IMPR)=5.594 E(VDW )=40.319 E(ELEC)=42.084 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=9.342 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2054.669 E(kin)=8779.025 temperature=500.545 | | Etotal =-10833.695 grad(E)=35.596 E(BOND)=2778.003 E(ANGL)=2417.800 | | E(DIHE)=1941.222 E(IMPR)=190.726 E(VDW )=616.587 E(ELEC)=-18894.632 | | E(HARM)=0.000 E(CDIH)=19.796 E(NCS )=0.000 E(NOE )=96.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=566.557 E(kin)=67.178 temperature=3.830 | | Etotal =564.161 grad(E)=0.625 E(BOND)=95.259 E(ANGL)=56.873 | | E(DIHE)=102.561 E(IMPR)=11.204 E(VDW )=123.257 E(ELEC)=347.932 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=10.599 | | 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 676968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2573.304 E(kin)=8759.824 temperature=499.450 | | Etotal =-11333.129 grad(E)=35.115 E(BOND)=2759.922 E(ANGL)=2392.072 | | E(DIHE)=1875.598 E(IMPR)=185.284 E(VDW )=479.886 E(ELEC)=-19142.630 | | E(HARM)=0.000 E(CDIH)=19.254 E(NCS )=0.000 E(NOE )=97.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2564.092 E(kin)=8777.801 temperature=500.475 | | Etotal =-11341.893 grad(E)=35.170 E(BOND)=2715.331 E(ANGL)=2432.102 | | E(DIHE)=1881.102 E(IMPR)=191.038 E(VDW )=427.150 E(ELEC)=-19098.470 | | E(HARM)=0.000 E(CDIH)=16.332 E(NCS )=0.000 E(NOE )=93.523 | | 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)=28.523 E(kin)=67.120 temperature=3.827 | | Etotal =67.910 grad(E)=0.403 E(BOND)=56.540 E(ANGL)=51.244 | | E(DIHE)=9.421 E(IMPR)=7.413 E(VDW )=50.634 E(ELEC)=58.606 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=6.800 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2077.825 E(kin)=8778.970 temperature=500.541 | | Etotal =-10856.795 grad(E)=35.577 E(BOND)=2775.155 E(ANGL)=2418.450 | | E(DIHE)=1938.489 E(IMPR)=190.740 E(VDW )=607.976 E(ELEC)=-18903.898 | | E(HARM)=0.000 E(CDIH)=19.639 E(NCS )=0.000 E(NOE )=96.654 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=563.643 E(kin)=67.176 temperature=3.830 | | Etotal =561.449 grad(E)=0.623 E(BOND)=94.750 E(ANGL)=56.707 | | E(DIHE)=101.002 E(IMPR)=11.060 E(VDW )=127.182 E(ELEC)=342.802 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=10.479 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2493.843 E(kin)=8691.336 temperature=495.545 | | Etotal =-11185.178 grad(E)=35.230 E(BOND)=2736.095 E(ANGL)=2583.393 | | E(DIHE)=1857.634 E(IMPR)=204.174 E(VDW )=507.712 E(ELEC)=-19183.985 | | E(HARM)=0.000 E(CDIH)=17.358 E(NCS )=0.000 E(NOE )=92.441 | | 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)=-2517.949 E(kin)=8757.472 temperature=499.316 | | Etotal =-11275.421 grad(E)=35.197 E(BOND)=2719.056 E(ANGL)=2467.802 | | E(DIHE)=1860.003 E(IMPR)=198.013 E(VDW )=446.978 E(ELEC)=-19088.182 | | E(HARM)=0.000 E(CDIH)=20.096 E(NCS )=0.000 E(NOE )=100.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.956 E(kin)=61.903 temperature=3.529 | | Etotal =62.375 grad(E)=0.300 E(BOND)=48.610 E(ANGL)=56.277 | | E(DIHE)=11.348 E(IMPR)=5.239 E(VDW )=35.289 E(ELEC)=54.604 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=9.894 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2096.961 E(kin)=8778.035 temperature=500.488 | | Etotal =-10874.996 grad(E)=35.561 E(BOND)=2772.716 E(ANGL)=2420.596 | | E(DIHE)=1935.077 E(IMPR)=191.056 E(VDW )=600.976 E(ELEC)=-18911.910 | | E(HARM)=0.000 E(CDIH)=19.659 E(NCS )=0.000 E(NOE )=96.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=558.535 E(kin)=67.099 temperature=3.826 | | Etotal =555.857 grad(E)=0.618 E(BOND)=93.919 E(ANGL)=57.575 | | E(DIHE)=100.098 E(IMPR)=10.973 E(VDW )=128.857 E(ELEC)=337.558 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=10.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2539.368 E(kin)=8801.280 temperature=501.813 | | Etotal =-11340.648 grad(E)=35.398 E(BOND)=2727.879 E(ANGL)=2394.626 | | E(DIHE)=1860.725 E(IMPR)=198.385 E(VDW )=432.587 E(ELEC)=-19095.263 | | E(HARM)=0.000 E(CDIH)=24.613 E(NCS )=0.000 E(NOE )=115.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2510.174 E(kin)=8779.636 temperature=500.579 | | Etotal =-11289.811 grad(E)=35.196 E(BOND)=2712.663 E(ANGL)=2460.312 | | E(DIHE)=1859.533 E(IMPR)=194.662 E(VDW )=459.375 E(ELEC)=-19097.492 | | E(HARM)=0.000 E(CDIH)=22.073 E(NCS )=0.000 E(NOE )=99.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.125 E(kin)=66.041 temperature=3.765 | | Etotal =73.240 grad(E)=0.298 E(BOND)=45.213 E(ANGL)=47.031 | | E(DIHE)=5.184 E(IMPR)=5.355 E(VDW )=32.864 E(ELEC)=58.899 | | E(HARM)=0.000 E(CDIH)=6.860 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 1200 steps ----------------------------- | E(kin)+E(total)=-2114.178 E(kin)=8778.102 temperature=500.492 | | Etotal =-10892.280 grad(E)=35.545 E(BOND)=2770.213 E(ANGL)=2422.251 | | E(DIHE)=1931.929 E(IMPR)=191.206 E(VDW )=595.076 E(ELEC)=-18919.643 | | E(HARM)=0.000 E(CDIH)=19.759 E(NCS )=0.000 E(NOE )=96.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=553.036 E(kin)=67.056 temperature=3.823 | | Etotal =550.634 grad(E)=0.612 E(BOND)=93.180 E(ANGL)=57.723 | | E(DIHE)=99.152 E(IMPR)=10.821 E(VDW )=129.453 E(ELEC)=332.743 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=10.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2616.171 E(kin)=8743.650 temperature=498.528 | | Etotal =-11359.822 grad(E)=34.914 E(BOND)=2680.382 E(ANGL)=2439.305 | | E(DIHE)=1885.394 E(IMPR)=188.833 E(VDW )=466.482 E(ELEC)=-19163.752 | | E(HARM)=0.000 E(CDIH)=39.633 E(NCS )=0.000 E(NOE )=103.903 | | 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)=-2587.924 E(kin)=8775.632 temperature=500.351 | | Etotal =-11363.556 grad(E)=35.096 E(BOND)=2711.913 E(ANGL)=2431.807 | | E(DIHE)=1866.711 E(IMPR)=191.606 E(VDW )=510.263 E(ELEC)=-19203.384 | | E(HARM)=0.000 E(CDIH)=26.517 E(NCS )=0.000 E(NOE )=101.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.539 E(kin)=42.033 temperature=2.397 | | Etotal =43.515 grad(E)=0.227 E(BOND)=31.823 E(ANGL)=50.576 | | E(DIHE)=20.176 E(IMPR)=5.337 E(VDW )=41.830 E(ELEC)=50.437 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=9.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2133.128 E(kin)=8778.003 temperature=500.486 | | Etotal =-10911.131 grad(E)=35.527 E(BOND)=2767.881 E(ANGL)=2422.633 | | E(DIHE)=1929.320 E(IMPR)=191.222 E(VDW )=591.683 E(ELEC)=-18930.992 | | E(HARM)=0.000 E(CDIH)=20.029 E(NCS )=0.000 E(NOE )=97.091 | | 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 1250 steps ----------------------- | E(kin)+E(total)=549.772 E(kin)=66.238 temperature=3.777 | | Etotal =547.425 grad(E)=0.608 E(BOND)=92.229 E(ANGL)=57.485 | | E(DIHE)=98.069 E(IMPR)=10.656 E(VDW )=128.195 E(ELEC)=330.881 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=10.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2542.317 E(kin)=8718.516 temperature=497.095 | | Etotal =-11260.833 grad(E)=35.299 E(BOND)=2705.935 E(ANGL)=2480.281 | | E(DIHE)=1871.101 E(IMPR)=196.703 E(VDW )=391.948 E(ELEC)=-19023.905 | | E(HARM)=0.000 E(CDIH)=20.209 E(NCS )=0.000 E(NOE )=96.896 | | 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)=-2543.769 E(kin)=8761.413 temperature=499.540 | | Etotal =-11305.183 grad(E)=35.068 E(BOND)=2712.335 E(ANGL)=2414.537 | | E(DIHE)=1903.534 E(IMPR)=182.217 E(VDW )=401.288 E(ELEC)=-19036.410 | | E(HARM)=0.000 E(CDIH)=23.452 E(NCS )=0.000 E(NOE )=93.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.295 E(kin)=59.689 temperature=3.403 | | Etotal =64.964 grad(E)=0.478 E(BOND)=39.434 E(ANGL)=43.956 | | E(DIHE)=13.940 E(IMPR)=6.118 E(VDW )=40.459 E(ELEC)=51.124 | | E(HARM)=0.000 E(CDIH)=5.660 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2148.922 E(kin)=8777.365 temperature=500.450 | | Etotal =-10926.287 grad(E)=35.510 E(BOND)=2765.745 E(ANGL)=2422.322 | | E(DIHE)=1928.329 E(IMPR)=190.876 E(VDW )=584.361 E(ELEC)=-18935.047 | | E(HARM)=0.000 E(CDIH)=20.161 E(NCS )=0.000 E(NOE )=96.967 | | 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 1300 steps ----------------------- | E(kin)+E(total)=544.876 E(kin)=66.075 temperature=3.767 | | Etotal =542.267 grad(E)=0.610 E(BOND)=91.394 E(ANGL)=57.045 | | E(DIHE)=96.331 E(IMPR)=10.660 E(VDW )=131.169 E(ELEC)=325.243 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=10.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2527.688 E(kin)=8779.832 temperature=500.591 | | Etotal =-11307.520 grad(E)=35.132 E(BOND)=2692.809 E(ANGL)=2432.523 | | E(DIHE)=1862.705 E(IMPR)=174.666 E(VDW )=481.944 E(ELEC)=-19066.366 | | E(HARM)=0.000 E(CDIH)=28.163 E(NCS )=0.000 E(NOE )=86.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2525.917 E(kin)=8769.432 temperature=499.998 | | Etotal =-11295.349 grad(E)=35.048 E(BOND)=2713.313 E(ANGL)=2399.852 | | E(DIHE)=1869.318 E(IMPR)=180.730 E(VDW )=445.506 E(ELEC)=-19024.245 | | E(HARM)=0.000 E(CDIH)=21.008 E(NCS )=0.000 E(NOE )=99.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.989 E(kin)=36.982 temperature=2.109 | | Etotal =42.508 grad(E)=0.241 E(BOND)=40.987 E(ANGL)=32.385 | | E(DIHE)=10.034 E(IMPR)=7.098 E(VDW )=22.617 E(ELEC)=25.561 | | E(HARM)=0.000 E(CDIH)=4.100 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 1350 steps ----------------------------- | E(kin)+E(total)=-2162.884 E(kin)=8777.071 temperature=500.433 | | Etotal =-10939.956 grad(E)=35.493 E(BOND)=2763.803 E(ANGL)=2421.490 | | E(DIHE)=1926.143 E(IMPR)=190.500 E(VDW )=579.218 E(ELEC)=-18938.350 | | E(HARM)=0.000 E(CDIH)=20.192 E(NCS )=0.000 E(NOE )=97.049 | | 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 1350 steps ----------------------- | E(kin)+E(total)=539.426 E(kin)=65.247 temperature=3.720 | | Etotal =536.737 grad(E)=0.607 E(BOND)=90.575 E(ANGL)=56.484 | | E(DIHE)=95.205 E(IMPR)=10.722 E(VDW )=131.433 E(ELEC)=319.645 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=10.201 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2502.879 E(kin)=8703.871 temperature=496.260 | | Etotal =-11206.750 grad(E)=35.317 E(BOND)=2754.446 E(ANGL)=2455.336 | | E(DIHE)=1847.758 E(IMPR)=200.069 E(VDW )=495.746 E(ELEC)=-19074.733 | | E(HARM)=0.000 E(CDIH)=26.872 E(NCS )=0.000 E(NOE )=87.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2566.954 E(kin)=8765.096 temperature=499.750 | | Etotal =-11332.050 grad(E)=34.969 E(BOND)=2711.673 E(ANGL)=2396.953 | | E(DIHE)=1868.209 E(IMPR)=188.631 E(VDW )=443.513 E(ELEC)=-19060.770 | | E(HARM)=0.000 E(CDIH)=19.854 E(NCS )=0.000 E(NOE )=99.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.809 E(kin)=52.490 temperature=2.993 | | Etotal =64.186 grad(E)=0.327 E(BOND)=34.258 E(ANGL)=37.666 | | E(DIHE)=9.909 E(IMPR)=4.477 E(VDW )=26.930 E(ELEC)=36.211 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=10.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2177.316 E(kin)=8776.644 temperature=500.409 | | Etotal =-10953.959 grad(E)=35.474 E(BOND)=2761.941 E(ANGL)=2420.613 | | E(DIHE)=1924.074 E(IMPR)=190.433 E(VDW )=574.371 E(ELEC)=-18942.723 | | E(HARM)=0.000 E(CDIH)=20.180 E(NCS )=0.000 E(NOE )=97.150 | | 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 1400 steps ----------------------- | E(kin)+E(total)=535.023 E(kin)=64.873 temperature=3.699 | | Etotal =532.203 grad(E)=0.607 E(BOND)=89.701 E(ANGL)=56.106 | | E(DIHE)=94.124 E(IMPR)=10.568 E(VDW )=131.598 E(ELEC)=314.781 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=10.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2546.976 E(kin)=8710.297 temperature=496.626 | | Etotal =-11257.273 grad(E)=35.157 E(BOND)=2731.098 E(ANGL)=2390.973 | | E(DIHE)=1880.539 E(IMPR)=187.295 E(VDW )=343.041 E(ELEC)=-18898.496 | | E(HARM)=0.000 E(CDIH)=18.780 E(NCS )=0.000 E(NOE )=89.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.060 E(kin)=8775.658 temperature=500.353 | | Etotal =-11346.718 grad(E)=34.965 E(BOND)=2704.980 E(ANGL)=2398.934 | | E(DIHE)=1859.979 E(IMPR)=201.992 E(VDW )=363.147 E(ELEC)=-18991.302 | | E(HARM)=0.000 E(CDIH)=19.360 E(NCS )=0.000 E(NOE )=96.191 | | 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)=46.900 E(kin)=56.162 temperature=3.202 | | Etotal =64.267 grad(E)=0.220 E(BOND)=33.028 E(ANGL)=50.027 | | E(DIHE)=13.692 E(IMPR)=9.362 E(VDW )=59.095 E(ELEC)=72.178 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=8.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2190.893 E(kin)=8776.610 temperature=500.407 | | Etotal =-10967.502 grad(E)=35.456 E(BOND)=2759.977 E(ANGL)=2419.866 | | E(DIHE)=1921.864 E(IMPR)=190.832 E(VDW )=567.088 E(ELEC)=-18944.398 | | E(HARM)=0.000 E(CDIH)=20.152 E(NCS )=0.000 E(NOE )=97.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=530.676 E(kin)=64.592 temperature=3.683 | | Etotal =527.969 grad(E)=0.605 E(BOND)=88.963 E(ANGL)=56.047 | | E(DIHE)=93.258 E(IMPR)=10.738 E(VDW )=135.376 E(ELEC)=309.723 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=10.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2439.248 E(kin)=8772.918 temperature=500.196 | | Etotal =-11212.166 grad(E)=34.833 E(BOND)=2705.595 E(ANGL)=2422.310 | | E(DIHE)=1862.821 E(IMPR)=206.595 E(VDW )=471.876 E(ELEC)=-18994.394 | | E(HARM)=0.000 E(CDIH)=18.725 E(NCS )=0.000 E(NOE )=94.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2477.471 E(kin)=8755.623 temperature=499.210 | | Etotal =-11233.094 grad(E)=35.080 E(BOND)=2728.102 E(ANGL)=2383.740 | | E(DIHE)=1858.529 E(IMPR)=192.481 E(VDW )=440.346 E(ELEC)=-18953.162 | | E(HARM)=0.000 E(CDIH)=21.722 E(NCS )=0.000 E(NOE )=95.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.507 E(kin)=51.719 temperature=2.949 | | Etotal =58.520 grad(E)=0.286 E(BOND)=41.948 E(ANGL)=41.526 | | E(DIHE)=7.848 E(IMPR)=6.614 E(VDW )=33.159 E(ELEC)=30.499 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=10.505 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2200.446 E(kin)=8775.910 temperature=500.367 | | Etotal =-10976.356 grad(E)=35.444 E(BOND)=2758.915 E(ANGL)=2418.662 | | E(DIHE)=1919.753 E(IMPR)=190.887 E(VDW )=562.863 E(ELEC)=-18944.690 | | E(HARM)=0.000 E(CDIH)=20.204 E(NCS )=0.000 E(NOE )=97.051 | | 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 1500 steps ----------------------- | E(kin)+E(total)=524.328 E(kin)=64.315 temperature=3.667 | | Etotal =521.389 grad(E)=0.601 E(BOND)=87.989 E(ANGL)=56.001 | | E(DIHE)=92.404 E(IMPR)=10.631 E(VDW )=135.166 E(ELEC)=304.572 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=10.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2424.978 E(kin)=8776.925 temperature=500.425 | | Etotal =-11201.903 grad(E)=35.009 E(BOND)=2718.961 E(ANGL)=2352.522 | | E(DIHE)=1871.591 E(IMPR)=192.733 E(VDW )=485.791 E(ELEC)=-18966.100 | | E(HARM)=0.000 E(CDIH)=21.210 E(NCS )=0.000 E(NOE )=121.388 | | 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)=-2460.763 E(kin)=8769.082 temperature=499.978 | | Etotal =-11229.845 grad(E)=35.130 E(BOND)=2735.917 E(ANGL)=2419.520 | | E(DIHE)=1880.789 E(IMPR)=191.924 E(VDW )=464.192 E(ELEC)=-19039.963 | | E(HARM)=0.000 E(CDIH)=19.018 E(NCS )=0.000 E(NOE )=98.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.484 E(kin)=44.345 temperature=2.528 | | Etotal =52.786 grad(E)=0.211 E(BOND)=33.725 E(ANGL)=47.004 | | E(DIHE)=12.030 E(IMPR)=5.198 E(VDW )=19.511 E(ELEC)=66.937 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=12.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2208.843 E(kin)=8775.690 temperature=500.354 | | Etotal =-10984.533 grad(E)=35.434 E(BOND)=2758.173 E(ANGL)=2418.689 | | E(DIHE)=1918.496 E(IMPR)=190.920 E(VDW )=559.680 E(ELEC)=-18947.763 | | E(HARM)=0.000 E(CDIH)=20.166 E(NCS )=0.000 E(NOE )=97.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=517.883 E(kin)=63.780 temperature=3.636 | | Etotal =514.950 grad(E)=0.595 E(BOND)=86.865 E(ANGL)=55.734 | | E(DIHE)=91.187 E(IMPR)=10.501 E(VDW )=134.152 E(ELEC)=300.333 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=10.274 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2514.404 E(kin)=8793.865 temperature=501.391 | | Etotal =-11308.269 grad(E)=34.730 E(BOND)=2643.161 E(ANGL)=2395.712 | | E(DIHE)=1829.129 E(IMPR)=192.377 E(VDW )=421.436 E(ELEC)=-18909.265 | | E(HARM)=0.000 E(CDIH)=16.942 E(NCS )=0.000 E(NOE )=102.239 | | 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)=-2450.849 E(kin)=8779.323 temperature=500.562 | | Etotal =-11230.173 grad(E)=35.133 E(BOND)=2734.590 E(ANGL)=2408.611 | | E(DIHE)=1831.013 E(IMPR)=185.162 E(VDW )=431.230 E(ELEC)=-18944.072 | | E(HARM)=0.000 E(CDIH)=19.692 E(NCS )=0.000 E(NOE )=103.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.416 E(kin)=51.308 temperature=2.925 | | Etotal =71.724 grad(E)=0.257 E(BOND)=45.321 E(ANGL)=26.974 | | E(DIHE)=16.001 E(IMPR)=9.564 E(VDW )=47.147 E(ELEC)=34.106 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=11.752 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2216.406 E(kin)=8775.803 temperature=500.361 | | Etotal =-10992.209 grad(E)=35.424 E(BOND)=2757.436 E(ANGL)=2418.374 | | E(DIHE)=1915.762 E(IMPR)=190.740 E(VDW )=555.666 E(ELEC)=-18947.648 | | E(HARM)=0.000 E(CDIH)=20.151 E(NCS )=0.000 E(NOE )=97.310 | | 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 1600 steps ----------------------- | E(kin)+E(total)=511.541 E(kin)=63.430 temperature=3.617 | | Etotal =508.797 grad(E)=0.589 E(BOND)=85.970 E(ANGL)=55.091 | | E(DIHE)=91.077 E(IMPR)=10.521 E(VDW )=134.177 E(ELEC)=295.665 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=10.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2421.501 E(kin)=8761.157 temperature=499.526 | | Etotal =-11182.658 grad(E)=35.197 E(BOND)=2725.171 E(ANGL)=2413.023 | | E(DIHE)=1859.584 E(IMPR)=191.996 E(VDW )=324.067 E(ELEC)=-18825.297 | | E(HARM)=0.000 E(CDIH)=23.960 E(NCS )=0.000 E(NOE )=104.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2457.698 E(kin)=8758.218 temperature=499.358 | | Etotal =-11215.917 grad(E)=35.192 E(BOND)=2732.022 E(ANGL)=2400.639 | | E(DIHE)=1855.084 E(IMPR)=191.655 E(VDW )=365.953 E(ELEC)=-18876.896 | | E(HARM)=0.000 E(CDIH)=19.728 E(NCS )=0.000 E(NOE )=95.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.604 E(kin)=40.462 temperature=2.307 | | Etotal =55.920 grad(E)=0.267 E(BOND)=43.436 E(ANGL)=40.195 | | E(DIHE)=15.986 E(IMPR)=2.960 E(VDW )=21.745 E(ELEC)=33.901 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=9.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2223.717 E(kin)=8775.270 temperature=500.330 | | Etotal =-10998.988 grad(E)=35.417 E(BOND)=2756.666 E(ANGL)=2417.837 | | E(DIHE)=1913.923 E(IMPR)=190.768 E(VDW )=549.917 E(ELEC)=-18945.504 | | E(HARM)=0.000 E(CDIH)=20.138 E(NCS )=0.000 E(NOE )=97.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=505.476 E(kin)=62.930 temperature=3.588 | | Etotal =502.588 grad(E)=0.584 E(BOND)=85.105 E(ANGL)=54.783 | | E(DIHE)=90.330 E(IMPR)=10.374 E(VDW )=136.124 E(ELEC)=291.463 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=10.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2400.525 E(kin)=8858.023 temperature=505.049 | | Etotal =-11258.548 grad(E)=35.135 E(BOND)=2706.628 E(ANGL)=2365.330 | | E(DIHE)=1836.991 E(IMPR)=190.473 E(VDW )=404.226 E(ELEC)=-18874.471 | | E(HARM)=0.000 E(CDIH)=29.571 E(NCS )=0.000 E(NOE )=82.704 | | 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)=-2448.333 E(kin)=8770.018 temperature=500.031 | | Etotal =-11218.351 grad(E)=35.224 E(BOND)=2735.185 E(ANGL)=2421.095 | | E(DIHE)=1846.884 E(IMPR)=189.279 E(VDW )=379.839 E(ELEC)=-18909.939 | | E(HARM)=0.000 E(CDIH)=20.002 E(NCS )=0.000 E(NOE )=99.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.124 E(kin)=47.303 temperature=2.697 | | Etotal =52.339 grad(E)=0.258 E(BOND)=40.143 E(ANGL)=37.625 | | E(DIHE)=7.035 E(IMPR)=3.012 E(VDW )=45.873 E(ELEC)=34.185 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=11.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2230.324 E(kin)=8775.116 temperature=500.322 | | Etotal =-11005.440 grad(E)=35.412 E(BOND)=2756.034 E(ANGL)=2417.933 | | E(DIHE)=1911.951 E(IMPR)=190.724 E(VDW )=544.915 E(ELEC)=-18944.458 | | E(HARM)=0.000 E(CDIH)=20.134 E(NCS )=0.000 E(NOE )=97.327 | | 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 1700 steps ----------------------- | E(kin)+E(total)=499.452 E(kin)=62.533 temperature=3.565 | | Etotal =496.608 grad(E)=0.578 E(BOND)=84.205 E(ANGL)=54.359 | | E(DIHE)=89.718 E(IMPR)=10.237 E(VDW )=137.377 E(ELEC)=287.267 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=10.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2493.821 E(kin)=8828.956 temperature=503.391 | | Etotal =-11322.777 grad(E)=34.955 E(BOND)=2702.145 E(ANGL)=2374.572 | | E(DIHE)=1830.587 E(IMPR)=188.282 E(VDW )=353.067 E(ELEC)=-18896.125 | | E(HARM)=0.000 E(CDIH)=17.084 E(NCS )=0.000 E(NOE )=107.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.069 E(kin)=8780.136 temperature=500.608 | | Etotal =-11248.206 grad(E)=35.213 E(BOND)=2734.678 E(ANGL)=2410.833 | | E(DIHE)=1832.914 E(IMPR)=191.413 E(VDW )=383.696 E(ELEC)=-18917.899 | | E(HARM)=0.000 E(CDIH)=19.200 E(NCS )=0.000 E(NOE )=96.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.211 E(kin)=51.900 temperature=2.959 | | Etotal =58.355 grad(E)=0.269 E(BOND)=37.637 E(ANGL)=49.665 | | E(DIHE)=9.088 E(IMPR)=8.763 E(VDW )=32.804 E(ELEC)=36.162 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=11.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2237.117 E(kin)=8775.259 temperature=500.330 | | Etotal =-11012.376 grad(E)=35.406 E(BOND)=2755.424 E(ANGL)=2417.730 | | E(DIHE)=1909.693 E(IMPR)=190.744 E(VDW )=540.308 E(ELEC)=-18943.699 | | E(HARM)=0.000 E(CDIH)=20.108 E(NCS )=0.000 E(NOE )=97.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=493.894 E(kin)=62.260 temperature=3.550 | | Etotal =491.229 grad(E)=0.572 E(BOND)=83.313 E(ANGL)=54.243 | | E(DIHE)=89.415 E(IMPR)=10.198 E(VDW )=138.150 E(ELEC)=283.234 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=10.442 | | 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 688375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2447.296 E(kin)=8791.242 temperature=501.241 | | Etotal =-11238.539 grad(E)=35.150 E(BOND)=2727.627 E(ANGL)=2400.956 | | E(DIHE)=1857.781 E(IMPR)=202.551 E(VDW )=375.799 E(ELEC)=-18913.055 | | E(HARM)=0.000 E(CDIH)=20.146 E(NCS )=0.000 E(NOE )=89.655 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2516.892 E(kin)=8763.939 temperature=499.684 | | Etotal =-11280.831 grad(E)=35.142 E(BOND)=2732.592 E(ANGL)=2421.077 | | E(DIHE)=1858.030 E(IMPR)=201.014 E(VDW )=326.988 E(ELEC)=-18935.443 | | E(HARM)=0.000 E(CDIH)=18.051 E(NCS )=0.000 E(NOE )=96.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.461 E(kin)=51.600 temperature=2.942 | | Etotal =72.681 grad(E)=0.174 E(BOND)=40.054 E(ANGL)=39.176 | | E(DIHE)=12.349 E(IMPR)=9.412 E(VDW )=26.935 E(ELEC)=28.261 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=10.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2244.888 E(kin)=8774.945 temperature=500.312 | | Etotal =-11019.833 grad(E)=35.399 E(BOND)=2754.790 E(ANGL)=2417.823 | | E(DIHE)=1908.258 E(IMPR)=191.029 E(VDW )=534.383 E(ELEC)=-18943.470 | | E(HARM)=0.000 E(CDIH)=20.051 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=489.233 E(kin)=62.016 temperature=3.536 | | Etotal =486.515 grad(E)=0.566 E(BOND)=82.504 E(ANGL)=53.885 | | E(DIHE)=88.596 E(IMPR)=10.316 E(VDW )=140.728 E(ELEC)=279.316 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=10.447 | | 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 689620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2497.231 E(kin)=8755.043 temperature=499.177 | | Etotal =-11252.274 grad(E)=35.305 E(BOND)=2784.910 E(ANGL)=2393.609 | | E(DIHE)=1851.146 E(IMPR)=180.238 E(VDW )=411.974 E(ELEC)=-18990.699 | | E(HARM)=0.000 E(CDIH)=29.120 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)=-2429.566 E(kin)=8774.788 temperature=500.303 | | Etotal =-11204.354 grad(E)=35.228 E(BOND)=2741.402 E(ANGL)=2428.194 | | E(DIHE)=1864.919 E(IMPR)=192.857 E(VDW )=370.869 E(ELEC)=-18919.357 | | E(HARM)=0.000 E(CDIH)=21.462 E(NCS )=0.000 E(NOE )=95.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.113 E(kin)=43.985 temperature=2.508 | | Etotal =52.660 grad(E)=0.180 E(BOND)=38.696 E(ANGL)=30.135 | | E(DIHE)=6.416 E(IMPR)=14.363 E(VDW )=40.647 E(ELEC)=42.651 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=12.920 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2249.879 E(kin)=8774.941 temperature=500.312 | | Etotal =-11024.820 grad(E)=35.394 E(BOND)=2754.428 E(ANGL)=2418.103 | | E(DIHE)=1907.087 E(IMPR)=191.079 E(VDW )=529.964 E(ELEC)=-18942.818 | | E(HARM)=0.000 E(CDIH)=20.089 E(NCS )=0.000 E(NOE )=97.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=483.523 E(kin)=61.598 temperature=3.512 | | Etotal =480.905 grad(E)=0.560 E(BOND)=81.658 E(ANGL)=53.408 | | E(DIHE)=87.679 E(IMPR)=10.450 E(VDW )=141.481 E(ELEC)=275.632 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=10.527 | | 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 690409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2601.894 E(kin)=8653.184 temperature=493.370 | | Etotal =-11255.078 grad(E)=35.152 E(BOND)=2763.753 E(ANGL)=2468.314 | | E(DIHE)=1876.690 E(IMPR)=197.567 E(VDW )=417.213 E(ELEC)=-19096.563 | | E(HARM)=0.000 E(CDIH)=27.797 E(NCS )=0.000 E(NOE )=90.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2575.010 E(kin)=8779.433 temperature=500.568 | | Etotal =-11354.443 grad(E)=35.005 E(BOND)=2712.203 E(ANGL)=2370.664 | | E(DIHE)=1860.202 E(IMPR)=187.045 E(VDW )=381.936 E(ELEC)=-18979.793 | | E(HARM)=0.000 E(CDIH)=20.550 E(NCS )=0.000 E(NOE )=92.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.770 E(kin)=40.933 temperature=2.334 | | Etotal =40.081 grad(E)=0.181 E(BOND)=46.302 E(ANGL)=36.765 | | E(DIHE)=8.160 E(IMPR)=9.048 E(VDW )=28.262 E(ELEC)=53.397 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=9.582 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2258.435 E(kin)=8775.059 temperature=500.318 | | Etotal =-11033.494 grad(E)=35.384 E(BOND)=2753.317 E(ANGL)=2416.855 | | E(DIHE)=1905.853 E(IMPR)=190.973 E(VDW )=526.068 E(ELEC)=-18943.791 | | E(HARM)=0.000 E(CDIH)=20.101 E(NCS )=0.000 E(NOE )=97.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=479.974 E(kin)=61.148 temperature=3.486 | | Etotal =477.504 grad(E)=0.557 E(BOND)=81.208 E(ANGL)=53.578 | | E(DIHE)=86.853 E(IMPR)=10.436 E(VDW )=141.677 E(ELEC)=272.184 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=10.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2558.133 E(kin)=8740.402 temperature=498.342 | | Etotal =-11298.535 grad(E)=34.772 E(BOND)=2695.312 E(ANGL)=2462.473 | | E(DIHE)=1846.039 E(IMPR)=198.139 E(VDW )=317.681 E(ELEC)=-18930.158 | | E(HARM)=0.000 E(CDIH)=14.678 E(NCS )=0.000 E(NOE )=97.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2559.897 E(kin)=8764.987 temperature=499.744 | | Etotal =-11324.884 grad(E)=35.016 E(BOND)=2721.138 E(ANGL)=2432.615 | | E(DIHE)=1857.775 E(IMPR)=195.814 E(VDW )=387.504 E(ELEC)=-19032.485 | | E(HARM)=0.000 E(CDIH)=17.480 E(NCS )=0.000 E(NOE )=95.275 | | 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)=31.453 E(kin)=46.136 temperature=2.630 | | Etotal =51.200 grad(E)=0.150 E(BOND)=33.518 E(ANGL)=40.417 | | E(DIHE)=9.644 E(IMPR)=5.257 E(VDW )=80.831 E(ELEC)=60.042 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=9.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2266.165 E(kin)=8774.801 temperature=500.304 | | Etotal =-11040.966 grad(E)=35.374 E(BOND)=2752.491 E(ANGL)=2417.259 | | E(DIHE)=1904.620 E(IMPR)=191.097 E(VDW )=522.515 E(ELEC)=-18946.065 | | E(HARM)=0.000 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=97.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=476.197 E(kin)=60.830 temperature=3.468 | | Etotal =473.658 grad(E)=0.553 E(BOND)=80.500 E(ANGL)=53.339 | | E(DIHE)=86.082 E(IMPR)=10.364 E(VDW )=142.144 E(ELEC)=269.209 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=10.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2593.361 E(kin)=8658.796 temperature=493.690 | | Etotal =-11252.157 grad(E)=35.604 E(BOND)=2793.622 E(ANGL)=2423.330 | | E(DIHE)=1816.729 E(IMPR)=187.403 E(VDW )=443.015 E(ELEC)=-19041.208 | | E(HARM)=0.000 E(CDIH)=23.344 E(NCS )=0.000 E(NOE )=101.609 | | 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)=-2547.772 E(kin)=8774.479 temperature=500.285 | | Etotal =-11322.252 grad(E)=35.083 E(BOND)=2725.553 E(ANGL)=2415.804 | | E(DIHE)=1841.102 E(IMPR)=191.274 E(VDW )=431.859 E(ELEC)=-19044.176 | | E(HARM)=0.000 E(CDIH)=19.468 E(NCS )=0.000 E(NOE )=96.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.846 E(kin)=45.907 temperature=2.617 | | Etotal =58.655 grad(E)=0.264 E(BOND)=43.764 E(ANGL)=25.962 | | E(DIHE)=8.345 E(IMPR)=5.572 E(VDW )=35.458 E(ELEC)=61.860 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=9.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2273.205 E(kin)=8774.793 temperature=500.303 | | Etotal =-11047.998 grad(E)=35.367 E(BOND)=2751.818 E(ANGL)=2417.222 | | E(DIHE)=1903.032 E(IMPR)=191.101 E(VDW )=520.249 E(ELEC)=-18948.518 | | E(HARM)=0.000 E(CDIH)=20.020 E(NCS )=0.000 E(NOE )=97.078 | | 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 2000 steps ----------------------- | E(kin)+E(total)=472.294 E(kin)=60.502 temperature=3.450 | | Etotal =469.849 grad(E)=0.550 E(BOND)=79.899 E(ANGL)=52.829 | | E(DIHE)=85.586 E(IMPR)=10.271 E(VDW )=141.179 E(ELEC)=266.443 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=10.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.03673 -0.02748 -0.00740 ang. mom. [amu A/ps] :-198086.37317 -96403.42545 -52168.73613 kin. ener. [Kcal/mol] : 0.75902 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/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 14962 exclusions, 5043 interactions(1-4) and 9919 GB exclusions NBONDS: found 690521 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)=-1369.390 E(kin)=8584.378 temperature=489.447 | | Etotal =-9953.769 grad(E)=35.088 E(BOND)=2741.601 E(ANGL)=2487.626 | | E(DIHE)=3027.882 E(IMPR)=262.364 E(VDW )=443.015 E(ELEC)=-19041.208 | | E(HARM)=0.000 E(CDIH)=23.344 E(NCS )=0.000 E(NOE )=101.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1325.089 E(kin)=8793.319 temperature=501.360 | | Etotal =-10118.408 grad(E)=35.575 E(BOND)=2799.509 E(ANGL)=2412.314 | | E(DIHE)=2918.601 E(IMPR)=243.268 E(VDW )=392.083 E(ELEC)=-18997.911 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=100.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1353.704 E(kin)=8769.760 temperature=500.016 | | Etotal =-10123.465 grad(E)=35.615 E(BOND)=2761.437 E(ANGL)=2439.516 | | E(DIHE)=2945.965 E(IMPR)=243.161 E(VDW )=376.401 E(ELEC)=-19013.908 | | E(HARM)=0.000 E(CDIH)=21.848 E(NCS )=0.000 E(NOE )=102.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.020 E(kin)=80.091 temperature=4.566 | | Etotal =90.550 grad(E)=0.339 E(BOND)=42.053 E(ANGL)=46.044 | | E(DIHE)=34.161 E(IMPR)=9.307 E(VDW )=21.957 E(ELEC)=42.278 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=10.498 | | 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 691108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1307.289 E(kin)=8776.134 temperature=500.380 | | Etotal =-10083.423 grad(E)=35.851 E(BOND)=2809.329 E(ANGL)=2434.995 | | E(DIHE)=2881.765 E(IMPR)=243.689 E(VDW )=509.512 E(ELEC)=-19092.153 | | E(HARM)=0.000 E(CDIH)=26.399 E(NCS )=0.000 E(NOE )=103.041 | | 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)=-1357.762 E(kin)=8767.455 temperature=499.885 | | Etotal =-10125.217 grad(E)=35.613 E(BOND)=2757.230 E(ANGL)=2441.521 | | E(DIHE)=2919.221 E(IMPR)=239.373 E(VDW )=456.548 E(ELEC)=-19062.206 | | E(HARM)=0.000 E(CDIH)=21.162 E(NCS )=0.000 E(NOE )=101.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.408 E(kin)=42.475 temperature=2.422 | | Etotal =48.240 grad(E)=0.219 E(BOND)=44.025 E(ANGL)=32.177 | | E(DIHE)=15.853 E(IMPR)=4.747 E(VDW )=43.835 E(ELEC)=42.150 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=9.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1355.733 E(kin)=8768.608 temperature=499.951 | | Etotal =-10124.341 grad(E)=35.614 E(BOND)=2759.334 E(ANGL)=2440.518 | | E(DIHE)=2932.593 E(IMPR)=241.267 E(VDW )=416.474 E(ELEC)=-19038.057 | | E(HARM)=0.000 E(CDIH)=21.505 E(NCS )=0.000 E(NOE )=102.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=42.328 E(kin)=64.115 temperature=3.656 | | Etotal =72.553 grad(E)=0.286 E(BOND)=43.101 E(ANGL)=39.733 | | E(DIHE)=29.799 E(IMPR)=7.626 E(VDW )=52.988 E(ELEC)=48.634 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=9.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1310.734 E(kin)=8660.683 temperature=493.797 | | Etotal =-9971.418 grad(E)=36.081 E(BOND)=2871.651 E(ANGL)=2415.600 | | E(DIHE)=2900.233 E(IMPR)=236.437 E(VDW )=419.819 E(ELEC)=-18940.100 | | E(HARM)=0.000 E(CDIH)=11.392 E(NCS )=0.000 E(NOE )=113.550 | | 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)=-1342.804 E(kin)=8768.424 temperature=499.940 | | Etotal =-10111.228 grad(E)=35.646 E(BOND)=2754.381 E(ANGL)=2420.145 | | E(DIHE)=2890.529 E(IMPR)=248.439 E(VDW )=428.118 E(ELEC)=-18978.940 | | E(HARM)=0.000 E(CDIH)=19.274 E(NCS )=0.000 E(NOE )=106.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.716 E(kin)=47.127 temperature=2.687 | | Etotal =50.312 grad(E)=0.196 E(BOND)=50.101 E(ANGL)=21.587 | | E(DIHE)=8.540 E(IMPR)=6.113 E(VDW )=41.336 E(ELEC)=57.809 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=9.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1351.423 E(kin)=8768.547 temperature=499.947 | | Etotal =-10119.970 grad(E)=35.625 E(BOND)=2757.683 E(ANGL)=2433.727 | | E(DIHE)=2918.572 E(IMPR)=243.658 E(VDW )=420.356 E(ELEC)=-19018.352 | | E(HARM)=0.000 E(CDIH)=20.761 E(NCS )=0.000 E(NOE )=103.625 | | 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)=37.076 E(kin)=58.998 temperature=3.364 | | Etotal =66.267 grad(E)=0.260 E(BOND)=45.614 E(ANGL)=36.056 | | E(DIHE)=31.772 E(IMPR)=7.916 E(VDW )=49.714 E(ELEC)=58.884 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=9.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1325.337 E(kin)=8794.914 temperature=501.450 | | Etotal =-10120.251 grad(E)=35.570 E(BOND)=2713.761 E(ANGL)=2419.943 | | E(DIHE)=2899.260 E(IMPR)=248.827 E(VDW )=422.090 E(ELEC)=-18941.983 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=101.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1313.966 E(kin)=8773.914 temperature=500.253 | | Etotal =-10087.880 grad(E)=35.613 E(BOND)=2748.523 E(ANGL)=2408.186 | | E(DIHE)=2905.924 E(IMPR)=239.378 E(VDW )=381.075 E(ELEC)=-18888.451 | | E(HARM)=0.000 E(CDIH)=19.338 E(NCS )=0.000 E(NOE )=98.146 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.993 E(kin)=52.009 temperature=2.965 | | Etotal =56.927 grad(E)=0.225 E(BOND)=47.350 E(ANGL)=27.022 | | E(DIHE)=6.741 E(IMPR)=4.295 E(VDW )=45.842 E(ELEC)=70.621 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=9.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1342.059 E(kin)=8769.889 temperature=500.024 | | Etotal =-10111.948 grad(E)=35.622 E(BOND)=2755.393 E(ANGL)=2427.342 | | E(DIHE)=2915.410 E(IMPR)=242.588 E(VDW )=410.536 E(ELEC)=-18985.876 | | E(HARM)=0.000 E(CDIH)=20.406 E(NCS )=0.000 E(NOE )=102.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=39.169 E(kin)=57.378 temperature=3.271 | | Etotal =65.549 grad(E)=0.251 E(BOND)=46.225 E(ANGL)=35.776 | | E(DIHE)=28.257 E(IMPR)=7.419 E(VDW )=51.655 E(ELEC)=83.733 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=10.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00536 0.07140 -0.02182 ang. mom. [amu A/ps] : 34060.94477 452435.46447 65834.70964 kin. ener. [Kcal/mol] : 1.97008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1577.199 E(kin)=8429.779 temperature=480.632 | | Etotal =-10006.978 grad(E)=35.072 E(BOND)=2662.616 E(ANGL)=2484.832 | | E(DIHE)=2899.260 E(IMPR)=348.357 E(VDW )=422.090 E(ELEC)=-18941.983 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=101.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2102.484 E(kin)=8374.116 temperature=477.458 | | Etotal =-10476.599 grad(E)=34.439 E(BOND)=2692.725 E(ANGL)=2305.162 | | E(DIHE)=2874.062 E(IMPR)=258.898 E(VDW )=339.358 E(ELEC)=-19072.458 | | E(HARM)=0.000 E(CDIH)=15.352 E(NCS )=0.000 E(NOE )=110.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.557 E(kin)=8393.732 temperature=478.577 | | Etotal =-10264.289 grad(E)=35.022 E(BOND)=2675.444 E(ANGL)=2368.659 | | E(DIHE)=2884.921 E(IMPR)=280.899 E(VDW )=365.254 E(ELEC)=-18956.491 | | E(HARM)=0.000 E(CDIH)=19.686 E(NCS )=0.000 E(NOE )=97.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.837 E(kin)=54.873 temperature=3.129 | | Etotal =165.223 grad(E)=0.335 E(BOND)=54.227 E(ANGL)=60.597 | | E(DIHE)=11.552 E(IMPR)=24.677 E(VDW )=27.551 E(ELEC)=39.534 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=9.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2119.994 E(kin)=8386.859 temperature=478.185 | | Etotal =-10506.852 grad(E)=34.565 E(BOND)=2630.833 E(ANGL)=2404.715 | | E(DIHE)=2867.039 E(IMPR)=266.907 E(VDW )=482.740 E(ELEC)=-19271.814 | | E(HARM)=0.000 E(CDIH)=21.877 E(NCS )=0.000 E(NOE )=90.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2110.624 E(kin)=8334.526 temperature=475.201 | | Etotal =-10445.151 grad(E)=34.814 E(BOND)=2656.652 E(ANGL)=2334.743 | | E(DIHE)=2884.572 E(IMPR)=268.997 E(VDW )=433.706 E(ELEC)=-19142.639 | | E(HARM)=0.000 E(CDIH)=18.151 E(NCS )=0.000 E(NOE )=100.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.375 E(kin)=58.368 temperature=3.328 | | Etotal =65.624 grad(E)=0.397 E(BOND)=47.374 E(ANGL)=36.194 | | E(DIHE)=17.525 E(IMPR)=7.258 E(VDW )=48.840 E(ELEC)=57.595 | | E(HARM)=0.000 E(CDIH)=3.324 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1990.591 E(kin)=8364.129 temperature=476.889 | | Etotal =-10354.720 grad(E)=34.918 E(BOND)=2666.048 E(ANGL)=2351.701 | | E(DIHE)=2884.747 E(IMPR)=274.948 E(VDW )=399.480 E(ELEC)=-19049.565 | | E(HARM)=0.000 E(CDIH)=18.918 E(NCS )=0.000 E(NOE )=99.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.558 E(kin)=63.916 temperature=3.644 | | Etotal =154.856 grad(E)=0.382 E(BOND)=51.776 E(ANGL)=52.712 | | E(DIHE)=14.843 E(IMPR)=19.137 E(VDW )=52.379 E(ELEC)=105.370 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=8.683 | | 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 690898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2149.597 E(kin)=8376.056 temperature=477.569 | | Etotal =-10525.653 grad(E)=34.531 E(BOND)=2614.293 E(ANGL)=2262.665 | | E(DIHE)=2877.516 E(IMPR)=259.992 E(VDW )=475.587 E(ELEC)=-19151.299 | | E(HARM)=0.000 E(CDIH)=22.934 E(NCS )=0.000 E(NOE )=112.659 | | 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)=-2125.054 E(kin)=8334.341 temperature=475.190 | | Etotal =-10459.395 grad(E)=34.806 E(BOND)=2655.915 E(ANGL)=2306.832 | | E(DIHE)=2871.156 E(IMPR)=262.663 E(VDW )=495.636 E(ELEC)=-19176.934 | | E(HARM)=0.000 E(CDIH)=20.727 E(NCS )=0.000 E(NOE )=104.611 | | 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)=56.044 E(kin)=67.229 temperature=3.833 | | Etotal =82.565 grad(E)=0.259 E(BOND)=48.147 E(ANGL)=35.296 | | E(DIHE)=7.464 E(IMPR)=7.851 E(VDW )=26.752 E(ELEC)=56.571 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=13.087 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2035.412 E(kin)=8354.200 temperature=476.323 | | Etotal =-10389.612 grad(E)=34.881 E(BOND)=2662.670 E(ANGL)=2336.745 | | E(DIHE)=2880.216 E(IMPR)=270.853 E(VDW )=431.532 E(ELEC)=-19092.022 | | E(HARM)=0.000 E(CDIH)=19.521 E(NCS )=0.000 E(NOE )=100.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.119 E(kin)=66.538 temperature=3.794 | | Etotal =143.854 grad(E)=0.350 E(BOND)=50.820 E(ANGL)=52.106 | | E(DIHE)=14.370 E(IMPR)=17.269 E(VDW )=64.205 E(ELEC)=109.880 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=10.693 | | 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 690475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2179.946 E(kin)=8332.069 temperature=475.061 | | Etotal =-10512.015 grad(E)=34.625 E(BOND)=2623.404 E(ANGL)=2295.800 | | E(DIHE)=2891.579 E(IMPR)=254.835 E(VDW )=361.241 E(ELEC)=-19055.658 | | E(HARM)=0.000 E(CDIH)=17.946 E(NCS )=0.000 E(NOE )=98.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2190.170 E(kin)=8334.278 temperature=475.187 | | Etotal =-10524.448 grad(E)=34.742 E(BOND)=2634.027 E(ANGL)=2317.788 | | E(DIHE)=2892.537 E(IMPR)=259.174 E(VDW )=388.260 E(ELEC)=-19133.151 | | E(HARM)=0.000 E(CDIH)=19.258 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)=15.465 E(kin)=43.691 temperature=2.491 | | Etotal =43.102 grad(E)=0.239 E(BOND)=44.030 E(ANGL)=34.238 | | E(DIHE)=9.938 E(IMPR)=5.956 E(VDW )=37.995 E(ELEC)=55.389 | | E(HARM)=0.000 E(CDIH)=3.373 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2074.101 E(kin)=8349.219 temperature=476.039 | | Etotal =-10423.321 grad(E)=34.846 E(BOND)=2655.509 E(ANGL)=2332.005 | | E(DIHE)=2883.296 E(IMPR)=267.933 E(VDW )=420.714 E(ELEC)=-19102.304 | | E(HARM)=0.000 E(CDIH)=19.455 E(NCS )=0.000 E(NOE )=100.070 | | 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)=151.872 E(kin)=62.226 temperature=3.548 | | Etotal =139.262 grad(E)=0.331 E(BOND)=50.749 E(ANGL)=48.956 | | E(DIHE)=14.423 E(IMPR)=16.066 E(VDW )=61.674 E(ELEC)=100.695 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=10.283 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.01482 -0.02563 0.00507 ang. mom. [amu A/ps] : 363567.09431 308371.19889 85463.00793 kin. ener. [Kcal/mol] : 0.31722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2587.466 E(kin)=7808.686 temperature=445.220 | | Etotal =-10396.153 grad(E)=34.223 E(BOND)=2575.066 E(ANGL)=2358.066 | | E(DIHE)=2891.579 E(IMPR)=356.769 E(VDW )=361.241 E(ELEC)=-19055.658 | | E(HARM)=0.000 E(CDIH)=17.946 E(NCS )=0.000 E(NOE )=98.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2970.628 E(kin)=7894.100 temperature=450.090 | | Etotal =-10864.728 grad(E)=33.816 E(BOND)=2555.767 E(ANGL)=2174.108 | | E(DIHE)=2885.531 E(IMPR)=293.256 E(VDW )=314.476 E(ELEC)=-19205.005 | | E(HARM)=0.000 E(CDIH)=18.478 E(NCS )=0.000 E(NOE )=98.661 | | 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)=-2808.320 E(kin)=7941.992 temperature=452.820 | | Etotal =-10750.313 grad(E)=33.497 E(BOND)=2528.893 E(ANGL)=2199.756 | | E(DIHE)=2882.547 E(IMPR)=305.827 E(VDW )=334.666 E(ELEC)=-19117.617 | | E(HARM)=0.000 E(CDIH)=16.833 E(NCS )=0.000 E(NOE )=98.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.982 E(kin)=62.376 temperature=3.556 | | Etotal =130.117 grad(E)=0.400 E(BOND)=42.272 E(ANGL)=52.901 | | E(DIHE)=11.034 E(IMPR)=15.139 E(VDW )=15.325 E(ELEC)=58.606 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=8.685 | | 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 689690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3075.545 E(kin)=7899.306 temperature=450.387 | | Etotal =-10974.851 grad(E)=33.505 E(BOND)=2474.867 E(ANGL)=2175.992 | | E(DIHE)=2867.453 E(IMPR)=282.071 E(VDW )=454.167 E(ELEC)=-19348.333 | | E(HARM)=0.000 E(CDIH)=20.863 E(NCS )=0.000 E(NOE )=98.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3032.946 E(kin)=7905.314 temperature=450.729 | | Etotal =-10938.260 grad(E)=33.205 E(BOND)=2493.763 E(ANGL)=2132.546 | | E(DIHE)=2874.265 E(IMPR)=296.473 E(VDW )=370.137 E(ELEC)=-19215.057 | | E(HARM)=0.000 E(CDIH)=15.834 E(NCS )=0.000 E(NOE )=93.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.451 E(kin)=58.758 temperature=3.350 | | Etotal =63.168 grad(E)=0.345 E(BOND)=34.673 E(ANGL)=43.905 | | E(DIHE)=13.303 E(IMPR)=14.902 E(VDW )=38.727 E(ELEC)=83.074 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=8.376 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2920.633 E(kin)=7923.653 temperature=451.775 | | Etotal =-10844.287 grad(E)=33.351 E(BOND)=2511.328 E(ANGL)=2166.151 | | E(DIHE)=2878.406 E(IMPR)=301.150 E(VDW )=352.401 E(ELEC)=-19166.337 | | E(HARM)=0.000 E(CDIH)=16.333 E(NCS )=0.000 E(NOE )=96.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.976 E(kin)=63.308 temperature=3.610 | | Etotal =138.894 grad(E)=0.401 E(BOND)=42.463 E(ANGL)=59.097 | | E(DIHE)=12.904 E(IMPR)=15.732 E(VDW )=34.378 E(ELEC)=86.843 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=8.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3025.072 E(kin)=7907.854 temperature=450.874 | | Etotal =-10932.926 grad(E)=33.066 E(BOND)=2436.055 E(ANGL)=2202.643 | | E(DIHE)=2888.661 E(IMPR)=285.135 E(VDW )=387.401 E(ELEC)=-19246.803 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=94.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3115.630 E(kin)=7885.293 temperature=449.588 | | Etotal =-11000.923 grad(E)=33.097 E(BOND)=2486.271 E(ANGL)=2160.334 | | E(DIHE)=2879.218 E(IMPR)=286.529 E(VDW )=441.747 E(ELEC)=-19367.451 | | E(HARM)=0.000 E(CDIH)=17.468 E(NCS )=0.000 E(NOE )=94.963 | | 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)=44.515 E(kin)=51.822 temperature=2.955 | | Etotal =71.421 grad(E)=0.247 E(BOND)=39.207 E(ANGL)=37.134 | | E(DIHE)=10.404 E(IMPR)=10.402 E(VDW )=32.174 E(ELEC)=51.786 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=4.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2985.632 E(kin)=7910.867 temperature=451.046 | | Etotal =-10896.499 grad(E)=33.266 E(BOND)=2502.976 E(ANGL)=2164.212 | | E(DIHE)=2878.677 E(IMPR)=296.276 E(VDW )=382.183 E(ELEC)=-19233.375 | | E(HARM)=0.000 E(CDIH)=16.711 E(NCS )=0.000 E(NOE )=95.841 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.697 E(kin)=62.403 temperature=3.558 | | Etotal =141.469 grad(E)=0.377 E(BOND)=43.058 E(ANGL)=52.872 | | E(DIHE)=12.134 E(IMPR)=15.766 E(VDW )=53.915 E(ELEC)=122.106 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=7.653 | | 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 689895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3112.366 E(kin)=7927.330 temperature=451.984 | | Etotal =-11039.695 grad(E)=32.697 E(BOND)=2483.451 E(ANGL)=2128.512 | | E(DIHE)=2857.743 E(IMPR)=295.009 E(VDW )=460.081 E(ELEC)=-19394.837 | | E(HARM)=0.000 E(CDIH)=26.207 E(NCS )=0.000 E(NOE )=104.138 | | 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)=-3113.025 E(kin)=7903.133 temperature=450.605 | | Etotal =-11016.158 grad(E)=33.046 E(BOND)=2482.338 E(ANGL)=2173.529 | | E(DIHE)=2873.712 E(IMPR)=285.998 E(VDW )=396.637 E(ELEC)=-19342.001 | | E(HARM)=0.000 E(CDIH)=16.184 E(NCS )=0.000 E(NOE )=97.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.085 E(kin)=53.518 temperature=3.051 | | Etotal =60.681 grad(E)=0.224 E(BOND)=45.881 E(ANGL)=32.585 | | E(DIHE)=10.321 E(IMPR)=9.498 E(VDW )=35.323 E(ELEC)=45.589 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3017.480 E(kin)=7908.933 temperature=450.935 | | Etotal =-10926.413 grad(E)=33.211 E(BOND)=2497.816 E(ANGL)=2166.541 | | E(DIHE)=2877.435 E(IMPR)=293.707 E(VDW )=385.797 E(ELEC)=-19260.532 | | E(HARM)=0.000 E(CDIH)=16.579 E(NCS )=0.000 E(NOE )=96.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.287 E(kin)=60.398 temperature=3.444 | | Etotal =136.438 grad(E)=0.358 E(BOND)=44.684 E(ANGL)=48.768 | | E(DIHE)=11.903 E(IMPR)=15.126 E(VDW )=50.312 E(ELEC)=117.960 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=7.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.02400 0.08141 0.01355 ang. mom. [amu A/ps] : -7788.67102 23980.47598 15177.41222 kin. ener. [Kcal/mol] : 2.59689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3339.665 E(kin)=7571.534 temperature=431.698 | | Etotal =-10911.199 grad(E)=32.366 E(BOND)=2437.784 E(ANGL)=2184.671 | | E(DIHE)=2857.743 E(IMPR)=413.013 E(VDW )=460.081 E(ELEC)=-19394.837 | | E(HARM)=0.000 E(CDIH)=26.207 E(NCS )=0.000 E(NOE )=104.138 | | 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 690964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3917.659 E(kin)=7566.100 temperature=431.388 | | Etotal =-11483.759 grad(E)=31.515 E(BOND)=2391.775 E(ANGL)=1962.892 | | E(DIHE)=2887.640 E(IMPR)=309.336 E(VDW )=428.176 E(ELEC)=-19571.578 | | E(HARM)=0.000 E(CDIH)=17.901 E(NCS )=0.000 E(NOE )=90.099 | | 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)=-3680.650 E(kin)=7525.294 temperature=429.062 | | Etotal =-11205.944 grad(E)=32.197 E(BOND)=2398.405 E(ANGL)=2073.779 | | E(DIHE)=2877.546 E(IMPR)=346.484 E(VDW )=409.002 E(ELEC)=-19424.241 | | E(HARM)=0.000 E(CDIH)=19.597 E(NCS )=0.000 E(NOE )=93.484 | | 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)=168.454 E(kin)=40.739 temperature=2.323 | | Etotal =151.116 grad(E)=0.285 E(BOND)=37.075 E(ANGL)=51.985 | | E(DIHE)=11.302 E(IMPR)=21.527 E(VDW )=44.008 E(ELEC)=82.151 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=5.611 | | 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 692066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4067.385 E(kin)=7431.983 temperature=423.742 | | Etotal =-11499.367 grad(E)=32.042 E(BOND)=2358.405 E(ANGL)=2013.428 | | E(DIHE)=2868.425 E(IMPR)=316.948 E(VDW )=465.801 E(ELEC)=-19660.480 | | E(HARM)=0.000 E(CDIH)=25.855 E(NCS )=0.000 E(NOE )=112.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4020.154 E(kin)=7470.539 temperature=425.940 | | Etotal =-11490.693 grad(E)=31.844 E(BOND)=2361.029 E(ANGL)=2010.956 | | E(DIHE)=2890.700 E(IMPR)=305.382 E(VDW )=455.399 E(ELEC)=-19627.254 | | E(HARM)=0.000 E(CDIH)=16.551 E(NCS )=0.000 E(NOE )=96.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.461 E(kin)=38.565 temperature=2.199 | | Etotal =40.902 grad(E)=0.243 E(BOND)=32.848 E(ANGL)=31.627 | | E(DIHE)=9.501 E(IMPR)=9.203 E(VDW )=35.279 E(ELEC)=45.451 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=9.662 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3850.402 E(kin)=7497.917 temperature=427.501 | | Etotal =-11348.319 grad(E)=32.020 E(BOND)=2379.717 E(ANGL)=2042.367 | | E(DIHE)=2884.123 E(IMPR)=325.933 E(VDW )=432.201 E(ELEC)=-19525.747 | | E(HARM)=0.000 E(CDIH)=18.074 E(NCS )=0.000 E(NOE )=95.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.641 E(kin)=48.197 temperature=2.748 | | Etotal =180.347 grad(E)=0.318 E(BOND)=39.699 E(ANGL)=53.273 | | E(DIHE)=12.339 E(IMPR)=26.389 E(VDW )=46.139 E(ELEC)=121.288 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=8.047 | | 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 692466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4119.187 E(kin)=7397.835 temperature=421.795 | | Etotal =-11517.022 grad(E)=32.035 E(BOND)=2362.270 E(ANGL)=2105.576 | | E(DIHE)=2859.608 E(IMPR)=322.595 E(VDW )=475.158 E(ELEC)=-19750.587 | | E(HARM)=0.000 E(CDIH)=13.593 E(NCS )=0.000 E(NOE )=94.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4137.386 E(kin)=7459.519 temperature=425.312 | | Etotal =-11596.906 grad(E)=31.717 E(BOND)=2358.420 E(ANGL)=2009.178 | | E(DIHE)=2865.879 E(IMPR)=318.113 E(VDW )=421.359 E(ELEC)=-19688.902 | | E(HARM)=0.000 E(CDIH)=18.327 E(NCS )=0.000 E(NOE )=100.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.530 E(kin)=41.277 temperature=2.353 | | Etotal =44.235 grad(E)=0.165 E(BOND)=33.885 E(ANGL)=33.811 | | E(DIHE)=8.352 E(IMPR)=8.342 E(VDW )=22.734 E(ELEC)=40.083 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=8.184 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3946.064 E(kin)=7485.118 temperature=426.771 | | Etotal =-11431.181 grad(E)=31.919 E(BOND)=2372.618 E(ANGL)=2031.304 | | E(DIHE)=2878.042 E(IMPR)=323.326 E(VDW )=428.587 E(ELEC)=-19580.132 | | E(HARM)=0.000 E(CDIH)=18.159 E(NCS )=0.000 E(NOE )=96.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.398 E(kin)=49.439 temperature=2.819 | | Etotal =189.916 grad(E)=0.311 E(BOND)=39.169 E(ANGL)=50.178 | | E(DIHE)=14.097 E(IMPR)=22.384 E(VDW )=40.220 E(ELEC)=127.508 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=8.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4118.665 E(kin)=7540.346 temperature=429.920 | | Etotal =-11659.011 grad(E)=31.520 E(BOND)=2321.664 E(ANGL)=2016.290 | | E(DIHE)=2886.036 E(IMPR)=334.728 E(VDW )=404.143 E(ELEC)=-19730.328 | | E(HARM)=0.000 E(CDIH)=13.158 E(NCS )=0.000 E(NOE )=95.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4108.172 E(kin)=7456.172 temperature=425.121 | | Etotal =-11564.345 grad(E)=31.785 E(BOND)=2365.641 E(ANGL)=2033.512 | | E(DIHE)=2881.814 E(IMPR)=326.003 E(VDW )=454.639 E(ELEC)=-19737.143 | | E(HARM)=0.000 E(CDIH)=16.844 E(NCS )=0.000 E(NOE )=94.346 | | 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)=10.032 E(kin)=35.772 temperature=2.040 | | Etotal =36.796 grad(E)=0.220 E(BOND)=31.077 E(ANGL)=32.758 | | E(DIHE)=9.736 E(IMPR)=8.928 E(VDW )=30.267 E(ELEC)=26.017 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3986.591 E(kin)=7477.881 temperature=426.359 | | Etotal =-11464.472 grad(E)=31.886 E(BOND)=2370.874 E(ANGL)=2031.856 | | E(DIHE)=2878.985 E(IMPR)=323.995 E(VDW )=435.100 E(ELEC)=-19619.385 | | E(HARM)=0.000 E(CDIH)=17.830 E(NCS )=0.000 E(NOE )=96.273 | | 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 200 steps ----------------------- | E(kin)+E(total)=201.806 E(kin)=48.064 temperature=2.740 | | Etotal =175.255 grad(E)=0.297 E(BOND)=37.433 E(ANGL)=46.450 | | E(DIHE)=13.244 E(IMPR)=19.926 E(VDW )=39.617 E(ELEC)=130.327 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=8.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.03109 -0.06269 0.00169 ang. mom. [amu A/ps] :-288035.35533 169755.37526 289342.04275 kin. ener. [Kcal/mol] : 1.72243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4486.675 E(kin)=7024.950 temperature=400.534 | | Etotal =-11511.625 grad(E)=31.293 E(BOND)=2279.635 E(ANGL)=2071.814 | | E(DIHE)=2886.036 E(IMPR)=468.620 E(VDW )=404.143 E(ELEC)=-19730.328 | | E(HARM)=0.000 E(CDIH)=13.158 E(NCS )=0.000 E(NOE )=95.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4920.442 E(kin)=7060.485 temperature=402.560 | | Etotal =-11980.927 grad(E)=30.956 E(BOND)=2297.761 E(ANGL)=1843.930 | | E(DIHE)=2866.287 E(IMPR)=326.814 E(VDW )=470.408 E(ELEC)=-19896.763 | | E(HARM)=0.000 E(CDIH)=19.083 E(NCS )=0.000 E(NOE )=91.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4749.631 E(kin)=7070.014 temperature=403.104 | | Etotal =-11819.645 grad(E)=31.284 E(BOND)=2326.910 E(ANGL)=1934.564 | | E(DIHE)=2884.019 E(IMPR)=352.723 E(VDW )=417.224 E(ELEC)=-19841.463 | | E(HARM)=0.000 E(CDIH)=16.959 E(NCS )=0.000 E(NOE )=89.418 | | 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 50 steps ----------------------- | E(kin)+E(total)=156.589 E(kin)=51.559 temperature=2.940 | | Etotal =144.148 grad(E)=0.266 E(BOND)=32.613 E(ANGL)=58.476 | | E(DIHE)=8.840 E(IMPR)=31.977 E(VDW )=37.552 E(ELEC)=88.828 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=4.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5074.654 E(kin)=7026.778 temperature=400.639 | | Etotal =-12101.432 grad(E)=31.204 E(BOND)=2253.381 E(ANGL)=1885.314 | | E(DIHE)=2856.549 E(IMPR)=317.804 E(VDW )=538.339 E(ELEC)=-20070.695 | | E(HARM)=0.000 E(CDIH)=13.711 E(NCS )=0.000 E(NOE )=104.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4989.261 E(kin)=7034.757 temperature=401.093 | | Etotal =-12024.018 grad(E)=31.063 E(BOND)=2307.874 E(ANGL)=1873.312 | | E(DIHE)=2865.154 E(IMPR)=313.074 E(VDW )=470.794 E(ELEC)=-19966.906 | | E(HARM)=0.000 E(CDIH)=18.869 E(NCS )=0.000 E(NOE )=93.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.814 E(kin)=39.396 temperature=2.246 | | Etotal =73.631 grad(E)=0.260 E(BOND)=34.877 E(ANGL)=30.231 | | E(DIHE)=5.592 E(IMPR)=10.774 E(VDW )=32.540 E(ELEC)=78.545 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=10.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4869.446 E(kin)=7052.386 temperature=402.099 | | Etotal =-11921.832 grad(E)=31.174 E(BOND)=2317.392 E(ANGL)=1903.938 | | E(DIHE)=2874.586 E(IMPR)=332.899 E(VDW )=444.009 E(ELEC)=-19904.184 | | E(HARM)=0.000 E(CDIH)=17.914 E(NCS )=0.000 E(NOE )=91.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.537 E(kin)=49.152 temperature=2.802 | | Etotal =153.435 grad(E)=0.286 E(BOND)=35.080 E(ANGL)=55.719 | | E(DIHE)=11.986 E(IMPR)=31.021 E(VDW )=44.181 E(ELEC)=104.708 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=8.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5205.381 E(kin)=6927.555 temperature=394.981 | | Etotal =-12132.936 grad(E)=31.274 E(BOND)=2276.579 E(ANGL)=1899.491 | | E(DIHE)=2878.412 E(IMPR)=324.483 E(VDW )=589.550 E(ELEC)=-20204.717 | | E(HARM)=0.000 E(CDIH)=14.260 E(NCS )=0.000 E(NOE )=89.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5140.742 E(kin)=7030.048 temperature=400.825 | | Etotal =-12170.791 grad(E)=30.898 E(BOND)=2301.769 E(ANGL)=1871.367 | | E(DIHE)=2871.143 E(IMPR)=318.831 E(VDW )=607.024 E(ELEC)=-20249.318 | | E(HARM)=0.000 E(CDIH)=15.827 E(NCS )=0.000 E(NOE )=92.567 | | 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)=49.652 E(kin)=40.113 temperature=2.287 | | Etotal =63.334 grad(E)=0.303 E(BOND)=37.127 E(ANGL)=44.686 | | E(DIHE)=4.289 E(IMPR)=7.879 E(VDW )=15.592 E(ELEC)=55.204 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=9.253 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4959.878 E(kin)=7044.940 temperature=401.674 | | Etotal =-12004.818 grad(E)=31.082 E(BOND)=2312.184 E(ANGL)=1893.081 | | E(DIHE)=2873.439 E(IMPR)=328.209 E(VDW )=498.348 E(ELEC)=-20019.229 | | E(HARM)=0.000 E(CDIH)=17.218 E(NCS )=0.000 E(NOE )=91.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.037 E(kin)=47.517 temperature=2.709 | | Etotal =175.514 grad(E)=0.319 E(BOND)=36.526 E(ANGL)=54.508 | | E(DIHE)=10.225 E(IMPR)=26.575 E(VDW )=85.368 E(ELEC)=186.536 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=8.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5225.395 E(kin)=6983.726 temperature=398.184 | | Etotal =-12209.122 grad(E)=31.238 E(BOND)=2295.430 E(ANGL)=1924.073 | | E(DIHE)=2860.597 E(IMPR)=303.419 E(VDW )=649.466 E(ELEC)=-20361.511 | | E(HARM)=0.000 E(CDIH)=18.412 E(NCS )=0.000 E(NOE )=100.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5196.022 E(kin)=7019.966 temperature=400.250 | | Etotal =-12215.988 grad(E)=30.823 E(BOND)=2294.374 E(ANGL)=1865.687 | | E(DIHE)=2867.909 E(IMPR)=319.270 E(VDW )=615.254 E(ELEC)=-20282.604 | | E(HARM)=0.000 E(CDIH)=16.395 E(NCS )=0.000 E(NOE )=87.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.123 E(kin)=36.754 temperature=2.096 | | Etotal =42.606 grad(E)=0.274 E(BOND)=32.273 E(ANGL)=39.719 | | E(DIHE)=5.062 E(IMPR)=9.714 E(VDW )=18.584 E(ELEC)=46.275 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=7.224 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5018.914 E(kin)=7038.696 temperature=401.318 | | Etotal =-12057.610 grad(E)=31.017 E(BOND)=2307.732 E(ANGL)=1886.233 | | E(DIHE)=2872.056 E(IMPR)=325.975 E(VDW )=527.574 E(ELEC)=-20085.073 | | E(HARM)=0.000 E(CDIH)=17.012 E(NCS )=0.000 E(NOE )=90.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.968 E(kin)=46.347 temperature=2.643 | | Etotal =178.659 grad(E)=0.328 E(BOND)=36.338 E(ANGL)=52.569 | | E(DIHE)=9.516 E(IMPR)=23.838 E(VDW )=90.081 E(ELEC)=199.094 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=8.446 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.02965 -0.00557 0.02274 ang. mom. [amu A/ps] :-114335.75135-123473.11444 8667.87229 kin. ener. [Kcal/mol] : 0.50189 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5381.341 E(kin)=6692.374 temperature=381.572 | | Etotal =-12073.715 grad(E)=31.103 E(BOND)=2255.846 E(ANGL)=1977.696 | | E(DIHE)=2860.597 E(IMPR)=424.786 E(VDW )=649.466 E(ELEC)=-20361.511 | | E(HARM)=0.000 E(CDIH)=18.412 E(NCS )=0.000 E(NOE )=100.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5965.446 E(kin)=6475.169 temperature=369.188 | | Etotal =-12440.615 grad(E)=30.934 E(BOND)=2280.671 E(ANGL)=1920.537 | | E(DIHE)=2878.405 E(IMPR)=325.619 E(VDW )=627.013 E(ELEC)=-20594.419 | | E(HARM)=0.000 E(CDIH)=18.130 E(NCS )=0.000 E(NOE )=103.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5758.672 E(kin)=6644.916 temperature=378.866 | | Etotal =-12403.588 grad(E)=30.583 E(BOND)=2248.060 E(ANGL)=1876.218 | | E(DIHE)=2869.024 E(IMPR)=347.204 E(VDW )=612.867 E(ELEC)=-20471.312 | | E(HARM)=0.000 E(CDIH)=16.030 E(NCS )=0.000 E(NOE )=98.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.823 E(kin)=52.522 temperature=2.995 | | Etotal =153.147 grad(E)=0.294 E(BOND)=34.178 E(ANGL)=35.411 | | E(DIHE)=8.724 E(IMPR)=25.186 E(VDW )=16.858 E(ELEC)=75.949 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=5.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6050.212 E(kin)=6608.642 temperature=376.798 | | Etotal =-12658.853 grad(E)=30.482 E(BOND)=2231.024 E(ANGL)=1789.018 | | E(DIHE)=2882.131 E(IMPR)=306.397 E(VDW )=541.585 E(ELEC)=-20524.749 | | E(HARM)=0.000 E(CDIH)=20.400 E(NCS )=0.000 E(NOE )=95.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5998.284 E(kin)=6590.355 temperature=375.755 | | Etotal =-12588.639 grad(E)=30.385 E(BOND)=2222.849 E(ANGL)=1815.797 | | E(DIHE)=2894.329 E(IMPR)=329.639 E(VDW )=585.207 E(ELEC)=-20547.179 | | E(HARM)=0.000 E(CDIH)=18.013 E(NCS )=0.000 E(NOE )=92.705 | | 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)=25.579 E(kin)=34.178 temperature=1.949 | | Etotal =43.525 grad(E)=0.206 E(BOND)=35.885 E(ANGL)=31.690 | | E(DIHE)=12.513 E(IMPR)=12.065 E(VDW )=26.949 E(ELEC)=25.692 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=7.543 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5878.478 E(kin)=6617.635 temperature=377.311 | | Etotal =-12496.114 grad(E)=30.484 E(BOND)=2235.455 E(ANGL)=1846.008 | | E(DIHE)=2881.676 E(IMPR)=338.421 E(VDW )=599.037 E(ELEC)=-20509.245 | | E(HARM)=0.000 E(CDIH)=17.022 E(NCS )=0.000 E(NOE )=95.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.697 E(kin)=52.034 temperature=2.967 | | Etotal =145.723 grad(E)=0.272 E(BOND)=37.240 E(ANGL)=45.186 | | E(DIHE)=16.626 E(IMPR)=21.612 E(VDW )=26.391 E(ELEC)=68.214 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=7.282 | | 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 697070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6096.212 E(kin)=6647.569 temperature=379.018 | | Etotal =-12743.780 grad(E)=29.965 E(BOND)=2164.246 E(ANGL)=1795.824 | | E(DIHE)=2857.950 E(IMPR)=354.928 E(VDW )=615.499 E(ELEC)=-20625.710 | | E(HARM)=0.000 E(CDIH)=12.979 E(NCS )=0.000 E(NOE )=80.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6083.998 E(kin)=6582.261 temperature=375.294 | | Etotal =-12666.259 grad(E)=30.273 E(BOND)=2208.145 E(ANGL)=1810.490 | | E(DIHE)=2875.188 E(IMPR)=328.766 E(VDW )=584.974 E(ELEC)=-20586.330 | | E(HARM)=0.000 E(CDIH)=16.924 E(NCS )=0.000 E(NOE )=95.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.997 E(kin)=35.727 temperature=2.037 | | Etotal =36.956 grad(E)=0.199 E(BOND)=38.852 E(ANGL)=33.222 | | E(DIHE)=7.386 E(IMPR)=10.609 E(VDW )=22.056 E(ELEC)=30.612 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=8.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5946.985 E(kin)=6605.844 temperature=376.639 | | Etotal =-12552.829 grad(E)=30.414 E(BOND)=2226.351 E(ANGL)=1834.168 | | E(DIHE)=2879.513 E(IMPR)=335.203 E(VDW )=594.349 E(ELEC)=-20534.940 | | E(HARM)=0.000 E(CDIH)=16.989 E(NCS )=0.000 E(NOE )=95.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.677 E(kin)=50.086 temperature=2.856 | | Etotal =145.070 grad(E)=0.269 E(BOND)=39.918 E(ANGL)=44.827 | | E(DIHE)=14.554 E(IMPR)=19.226 E(VDW )=25.893 E(ELEC)=68.811 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6293.039 E(kin)=6587.818 temperature=375.611 | | Etotal =-12880.858 grad(E)=29.920 E(BOND)=2154.687 E(ANGL)=1791.003 | | E(DIHE)=2899.595 E(IMPR)=297.866 E(VDW )=694.834 E(ELEC)=-20819.269 | | E(HARM)=0.000 E(CDIH)=13.781 E(NCS )=0.000 E(NOE )=86.646 | | 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)=-6233.553 E(kin)=6600.706 temperature=376.346 | | Etotal =-12834.259 grad(E)=30.094 E(BOND)=2204.772 E(ANGL)=1803.067 | | E(DIHE)=2876.676 E(IMPR)=333.115 E(VDW )=635.498 E(ELEC)=-20794.183 | | E(HARM)=0.000 E(CDIH)=12.680 E(NCS )=0.000 E(NOE )=94.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.442 E(kin)=43.064 temperature=2.455 | | Etotal =60.189 grad(E)=0.212 E(BOND)=34.679 E(ANGL)=26.526 | | E(DIHE)=10.461 E(IMPR)=17.275 E(VDW )=35.269 E(ELEC)=69.690 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=6.108 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6018.627 E(kin)=6604.559 temperature=376.565 | | Etotal =-12623.186 grad(E)=30.334 E(BOND)=2220.956 E(ANGL)=1826.393 | | E(DIHE)=2878.804 E(IMPR)=334.681 E(VDW )=604.637 E(ELEC)=-20599.751 | | E(HARM)=0.000 E(CDIH)=15.912 E(NCS )=0.000 E(NOE )=95.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.132 E(kin)=48.477 temperature=2.764 | | Etotal =177.595 grad(E)=0.291 E(BOND)=39.788 E(ANGL)=43.178 | | E(DIHE)=13.702 E(IMPR)=18.779 E(VDW )=33.634 E(ELEC)=131.782 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=7.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.03671 0.03531 0.06218 ang. mom. [amu A/ps] : 127389.06535 36379.03566 283360.33719 kin. ener. [Kcal/mol] : 2.27142 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6612.474 E(kin)=6130.906 temperature=349.560 | | Etotal =-12743.380 grad(E)=29.867 E(BOND)=2119.076 E(ANGL)=1844.944 | | E(DIHE)=2899.595 E(IMPR)=417.013 E(VDW )=694.834 E(ELEC)=-20819.269 | | E(HARM)=0.000 E(CDIH)=13.781 E(NCS )=0.000 E(NOE )=86.646 | | 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 698565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7059.473 E(kin)=6219.813 temperature=354.629 | | Etotal =-13279.286 grad(E)=29.110 E(BOND)=2119.881 E(ANGL)=1720.885 | | E(DIHE)=2852.259 E(IMPR)=304.734 E(VDW )=618.258 E(ELEC)=-21000.568 | | E(HARM)=0.000 E(CDIH)=15.318 E(NCS )=0.000 E(NOE )=89.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6849.941 E(kin)=6195.011 temperature=353.215 | | Etotal =-13044.953 grad(E)=29.548 E(BOND)=2142.962 E(ANGL)=1762.265 | | E(DIHE)=2869.728 E(IMPR)=329.532 E(VDW )=627.497 E(ELEC)=-20887.146 | | E(HARM)=0.000 E(CDIH)=14.032 E(NCS )=0.000 E(NOE )=96.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.398 E(kin)=27.254 temperature=1.554 | | Etotal =134.052 grad(E)=0.188 E(BOND)=36.223 E(ANGL)=38.941 | | E(DIHE)=12.704 E(IMPR)=20.632 E(VDW )=24.916 E(ELEC)=42.164 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=7.154 | | 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 699609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7167.723 E(kin)=6142.051 temperature=350.195 | | Etotal =-13309.774 grad(E)=29.329 E(BOND)=2145.540 E(ANGL)=1728.399 | | E(DIHE)=2879.448 E(IMPR)=320.864 E(VDW )=784.692 E(ELEC)=-21274.679 | | E(HARM)=0.000 E(CDIH)=11.993 E(NCS )=0.000 E(NOE )=93.970 | | 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)=-7085.982 E(kin)=6151.041 temperature=350.708 | | Etotal =-13237.023 grad(E)=29.335 E(BOND)=2121.903 E(ANGL)=1705.452 | | E(DIHE)=2877.054 E(IMPR)=320.584 E(VDW )=685.845 E(ELEC)=-21062.252 | | E(HARM)=0.000 E(CDIH)=15.726 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)=35.774 E(kin)=32.933 temperature=1.878 | | Etotal =54.686 grad(E)=0.144 E(BOND)=27.080 E(ANGL)=25.553 | | E(DIHE)=14.000 E(IMPR)=9.933 E(VDW )=42.169 E(ELEC)=91.793 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=2.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6967.962 E(kin)=6173.026 temperature=351.961 | | Etotal =-13140.988 grad(E)=29.442 E(BOND)=2132.432 E(ANGL)=1733.859 | | E(DIHE)=2873.391 E(IMPR)=325.058 E(VDW )=656.671 E(ELEC)=-20974.699 | | E(HARM)=0.000 E(CDIH)=14.879 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 100 steps ----------------------- | E(kin)+E(total)=155.389 E(kin)=37.377 temperature=2.131 | | Etotal =140.367 grad(E)=0.198 E(BOND)=33.669 E(ANGL)=43.493 | | E(DIHE)=13.860 E(IMPR)=16.799 E(VDW )=45.284 E(ELEC)=112.993 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=5.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7235.162 E(kin)=6179.761 temperature=352.345 | | Etotal =-13414.923 grad(E)=28.929 E(BOND)=2085.309 E(ANGL)=1698.959 | | E(DIHE)=2868.279 E(IMPR)=308.431 E(VDW )=767.658 E(ELEC)=-21255.640 | | E(HARM)=0.000 E(CDIH)=13.091 E(NCS )=0.000 E(NOE )=98.989 | | 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)=-7209.071 E(kin)=6146.848 temperature=350.468 | | Etotal =-13355.919 grad(E)=29.169 E(BOND)=2116.104 E(ANGL)=1689.896 | | E(DIHE)=2873.717 E(IMPR)=319.522 E(VDW )=763.133 E(ELEC)=-21228.586 | | E(HARM)=0.000 E(CDIH)=16.152 E(NCS )=0.000 E(NOE )=94.144 | | 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)=15.943 E(kin)=31.771 temperature=1.811 | | Etotal =32.366 grad(E)=0.158 E(BOND)=25.836 E(ANGL)=26.389 | | E(DIHE)=8.626 E(IMPR)=14.361 E(VDW )=13.218 E(ELEC)=26.004 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7048.331 E(kin)=6164.300 temperature=351.463 | | Etotal =-13212.631 grad(E)=29.351 E(BOND)=2126.989 E(ANGL)=1719.204 | | E(DIHE)=2873.500 E(IMPR)=323.213 E(VDW )=692.158 E(ELEC)=-21059.328 | | E(HARM)=0.000 E(CDIH)=15.303 E(NCS )=0.000 E(NOE )=96.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.588 E(kin)=37.684 temperature=2.149 | | Etotal =154.111 grad(E)=0.226 E(BOND)=32.210 E(ANGL)=43.849 | | E(DIHE)=12.365 E(IMPR)=16.238 E(VDW )=62.801 E(ELEC)=151.859 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7322.930 E(kin)=6101.364 temperature=347.875 | | Etotal =-13424.294 grad(E)=28.992 E(BOND)=2107.327 E(ANGL)=1701.347 | | E(DIHE)=2874.279 E(IMPR)=314.601 E(VDW )=734.173 E(ELEC)=-21256.813 | | E(HARM)=0.000 E(CDIH)=15.258 E(NCS )=0.000 E(NOE )=85.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7254.773 E(kin)=6148.231 temperature=350.547 | | Etotal =-13403.004 grad(E)=29.111 E(BOND)=2111.599 E(ANGL)=1686.986 | | E(DIHE)=2867.540 E(IMPR)=325.450 E(VDW )=766.005 E(ELEC)=-21263.046 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=89.579 | | 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)=25.281 E(kin)=30.851 temperature=1.759 | | Etotal =42.927 grad(E)=0.166 E(BOND)=29.199 E(ANGL)=33.153 | | E(DIHE)=6.253 E(IMPR)=10.479 E(VDW )=44.618 E(ELEC)=40.173 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=7.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7099.942 E(kin)=6160.283 temperature=351.234 | | Etotal =-13260.225 grad(E)=29.291 E(BOND)=2123.142 E(ANGL)=1711.150 | | E(DIHE)=2872.010 E(IMPR)=323.772 E(VDW )=710.620 E(ELEC)=-21110.258 | | E(HARM)=0.000 E(CDIH)=14.698 E(NCS )=0.000 E(NOE )=94.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.136 E(kin)=36.762 temperature=2.096 | | Etotal =158.331 grad(E)=0.237 E(BOND)=32.182 E(ANGL)=43.720 | | E(DIHE)=11.450 E(IMPR)=15.038 E(VDW )=66.919 E(ELEC)=159.627 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=6.666 | | 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] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.00477 -0.00675 0.02016 ang. mom. [amu A/ps] : 119671.05819 -46252.76382-335105.36820 kin. ener. [Kcal/mol] : 0.16684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7622.878 E(kin)=5664.154 temperature=322.947 | | Etotal =-13287.031 grad(E)=28.995 E(BOND)=2070.930 E(ANGL)=1749.165 | | E(DIHE)=2874.279 E(IMPR)=440.441 E(VDW )=734.173 E(ELEC)=-21256.813 | | E(HARM)=0.000 E(CDIH)=15.258 E(NCS )=0.000 E(NOE )=85.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8140.470 E(kin)=5696.878 temperature=324.813 | | Etotal =-13837.349 grad(E)=28.152 E(BOND)=1990.460 E(ANGL)=1585.595 | | E(DIHE)=2867.592 E(IMPR)=323.753 E(VDW )=703.788 E(ELEC)=-21424.953 | | E(HARM)=0.000 E(CDIH)=13.989 E(NCS )=0.000 E(NOE )=102.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7968.703 E(kin)=5763.405 temperature=328.606 | | Etotal =-13732.108 grad(E)=28.340 E(BOND)=2013.872 E(ANGL)=1600.271 | | E(DIHE)=2875.573 E(IMPR)=323.519 E(VDW )=706.840 E(ELEC)=-21356.355 | | E(HARM)=0.000 E(CDIH)=12.364 E(NCS )=0.000 E(NOE )=91.806 | | 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)=175.109 E(kin)=54.622 temperature=3.114 | | Etotal =142.168 grad(E)=0.232 E(BOND)=41.674 E(ANGL)=39.360 | | E(DIHE)=6.363 E(IMPR)=27.957 E(VDW )=23.958 E(ELEC)=57.938 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=6.216 | | 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 708552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8279.013 E(kin)=5746.223 temperature=327.626 | | Etotal =-14025.236 grad(E)=28.116 E(BOND)=1983.411 E(ANGL)=1590.174 | | E(DIHE)=2886.119 E(IMPR)=310.855 E(VDW )=787.226 E(ELEC)=-21686.401 | | E(HARM)=0.000 E(CDIH)=16.413 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8194.525 E(kin)=5719.353 temperature=326.094 | | Etotal =-13913.878 grad(E)=28.079 E(BOND)=2002.518 E(ANGL)=1570.520 | | E(DIHE)=2878.122 E(IMPR)=310.409 E(VDW )=751.778 E(ELEC)=-21538.345 | | E(HARM)=0.000 E(CDIH)=17.111 E(NCS )=0.000 E(NOE )=94.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.293 E(kin)=35.783 temperature=2.040 | | Etotal =59.238 grad(E)=0.150 E(BOND)=36.600 E(ANGL)=23.175 | | E(DIHE)=8.728 E(IMPR)=12.130 E(VDW )=30.022 E(ELEC)=90.899 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=4.847 | | 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)=-8081.614 E(kin)=5741.379 temperature=327.350 | | Etotal =-13822.993 grad(E)=28.210 E(BOND)=2008.195 E(ANGL)=1585.395 | | E(DIHE)=2876.848 E(IMPR)=316.964 E(VDW )=729.309 E(ELEC)=-21447.350 | | E(HARM)=0.000 E(CDIH)=14.738 E(NCS )=0.000 E(NOE )=92.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.220 E(kin)=51.158 temperature=2.917 | | Etotal =141.847 grad(E)=0.235 E(BOND)=39.628 E(ANGL)=35.559 | | E(DIHE)=7.743 E(IMPR)=22.524 E(VDW )=35.249 E(ELEC)=118.701 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=5.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8426.163 E(kin)=5685.716 temperature=324.177 | | Etotal =-14111.879 grad(E)=28.109 E(BOND)=1955.766 E(ANGL)=1546.864 | | E(DIHE)=2865.455 E(IMPR)=327.835 E(VDW )=785.677 E(ELEC)=-21705.990 | | E(HARM)=0.000 E(CDIH)=18.984 E(NCS )=0.000 E(NOE )=93.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8351.997 E(kin)=5717.228 temperature=325.973 | | Etotal =-14069.225 grad(E)=27.902 E(BOND)=1986.354 E(ANGL)=1549.804 | | E(DIHE)=2869.605 E(IMPR)=305.253 E(VDW )=789.362 E(ELEC)=-21671.609 | | E(HARM)=0.000 E(CDIH)=13.493 E(NCS )=0.000 E(NOE )=88.513 | | 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)=38.787 E(kin)=35.882 temperature=2.046 | | Etotal =53.413 grad(E)=0.206 E(BOND)=29.557 E(ANGL)=19.663 | | E(DIHE)=8.452 E(IMPR)=9.312 E(VDW )=21.735 E(ELEC)=42.018 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8171.742 E(kin)=5733.329 temperature=326.891 | | Etotal =-13905.071 grad(E)=28.107 E(BOND)=2000.915 E(ANGL)=1573.532 | | E(DIHE)=2874.433 E(IMPR)=313.060 E(VDW )=749.327 E(ELEC)=-21522.103 | | E(HARM)=0.000 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=91.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.905 E(kin)=47.995 temperature=2.737 | | Etotal =166.848 grad(E)=0.268 E(BOND)=38.002 E(ANGL)=35.403 | | E(DIHE)=8.686 E(IMPR)=19.940 E(VDW )=42.276 E(ELEC)=145.457 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=6.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8457.582 E(kin)=5668.621 temperature=323.202 | | Etotal =-14126.203 grad(E)=28.105 E(BOND)=1996.218 E(ANGL)=1543.764 | | E(DIHE)=2866.690 E(IMPR)=320.439 E(VDW )=784.183 E(ELEC)=-21757.432 | | E(HARM)=0.000 E(CDIH)=13.593 E(NCS )=0.000 E(NOE )=106.341 | | 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)=-8414.688 E(kin)=5703.821 temperature=325.209 | | Etotal =-14118.509 grad(E)=27.833 E(BOND)=1982.630 E(ANGL)=1544.167 | | E(DIHE)=2864.143 E(IMPR)=310.277 E(VDW )=772.181 E(ELEC)=-21704.233 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=100.675 | | 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)=30.593 E(kin)=36.831 temperature=2.100 | | Etotal =47.405 grad(E)=0.174 E(BOND)=23.975 E(ANGL)=24.193 | | E(DIHE)=9.927 E(IMPR)=12.296 E(VDW )=17.823 E(ELEC)=50.664 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=8.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8232.478 E(kin)=5725.952 temperature=326.471 | | Etotal =-13958.430 grad(E)=28.039 E(BOND)=1996.344 E(ANGL)=1566.190 | | E(DIHE)=2871.861 E(IMPR)=312.365 E(VDW )=755.040 E(ELEC)=-21567.635 | | E(HARM)=0.000 E(CDIH)=13.655 E(NCS )=0.000 E(NOE )=93.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.829 E(kin)=47.223 temperature=2.692 | | Etotal =173.153 grad(E)=0.275 E(BOND)=35.909 E(ANGL)=35.327 | | E(DIHE)=10.054 E(IMPR)=18.370 E(VDW )=38.959 E(ELEC)=150.764 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=7.985 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00069 -0.00323 -0.02146 ang. mom. [amu A/ps] : 24235.33517 -2658.30736 20826.43928 kin. ener. [Kcal/mol] : 0.16579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8728.033 E(kin)=5259.638 temperature=299.883 | | Etotal =-13987.671 grad(E)=28.242 E(BOND)=1963.967 E(ANGL)=1589.237 | | E(DIHE)=2866.690 E(IMPR)=445.749 E(VDW )=784.183 E(ELEC)=-21757.432 | | E(HARM)=0.000 E(CDIH)=13.593 E(NCS )=0.000 E(NOE )=106.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9197.390 E(kin)=5285.837 temperature=301.377 | | Etotal =-14483.227 grad(E)=27.278 E(BOND)=1904.978 E(ANGL)=1466.166 | | E(DIHE)=2886.452 E(IMPR)=279.766 E(VDW )=769.009 E(ELEC)=-21911.394 | | E(HARM)=0.000 E(CDIH)=18.857 E(NCS )=0.000 E(NOE )=102.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9028.867 E(kin)=5318.456 temperature=303.237 | | Etotal =-14347.323 grad(E)=27.407 E(BOND)=1941.526 E(ANGL)=1500.499 | | E(DIHE)=2877.743 E(IMPR)=313.210 E(VDW )=779.865 E(ELEC)=-21872.880 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=99.622 | | 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)=149.374 E(kin)=45.460 temperature=2.592 | | Etotal =125.672 grad(E)=0.233 E(BOND)=32.244 E(ANGL)=30.207 | | E(DIHE)=6.473 E(IMPR)=28.441 E(VDW )=22.676 E(ELEC)=57.533 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=6.584 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9372.505 E(kin)=5251.591 temperature=299.425 | | Etotal =-14624.097 grad(E)=27.157 E(BOND)=1909.156 E(ANGL)=1411.414 | | E(DIHE)=2890.776 E(IMPR)=280.469 E(VDW )=840.010 E(ELEC)=-22062.960 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=99.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9261.199 E(kin)=5283.791 temperature=301.260 | | Etotal =-14544.990 grad(E)=27.091 E(BOND)=1910.529 E(ANGL)=1468.485 | | E(DIHE)=2886.057 E(IMPR)=292.330 E(VDW )=833.125 E(ELEC)=-22041.818 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=93.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.810 E(kin)=36.961 temperature=2.107 | | Etotal =75.746 grad(E)=0.272 E(BOND)=26.760 E(ANGL)=32.099 | | E(DIHE)=9.518 E(IMPR)=14.727 E(VDW )=25.124 E(ELEC)=60.996 | | E(HARM)=0.000 E(CDIH)=2.436 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 100 steps ----------------------------- | E(kin)+E(total)=-9145.033 E(kin)=5301.124 temperature=302.249 | | Etotal =-14446.156 grad(E)=27.249 E(BOND)=1926.028 E(ANGL)=1484.492 | | E(DIHE)=2881.900 E(IMPR)=302.770 E(VDW )=806.495 E(ELEC)=-21957.349 | | E(HARM)=0.000 E(CDIH)=12.737 E(NCS )=0.000 E(NOE )=96.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.420 E(kin)=44.908 temperature=2.560 | | Etotal =143.296 grad(E)=0.298 E(BOND)=33.438 E(ANGL)=35.038 | | E(DIHE)=9.139 E(IMPR)=24.938 E(VDW )=35.803 E(ELEC)=103.200 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9465.749 E(kin)=5243.876 temperature=298.985 | | Etotal =-14709.625 grad(E)=27.159 E(BOND)=1884.165 E(ANGL)=1467.608 | | E(DIHE)=2867.251 E(IMPR)=308.918 E(VDW )=893.790 E(ELEC)=-22252.641 | | E(HARM)=0.000 E(CDIH)=12.553 E(NCS )=0.000 E(NOE )=108.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9379.004 E(kin)=5273.255 temperature=300.660 | | Etotal =-14652.259 grad(E)=26.919 E(BOND)=1909.242 E(ANGL)=1454.923 | | E(DIHE)=2874.893 E(IMPR)=298.025 E(VDW )=874.690 E(ELEC)=-22170.345 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=93.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.497 E(kin)=35.693 temperature=2.035 | | Etotal =62.108 grad(E)=0.256 E(BOND)=26.879 E(ANGL)=33.509 | | E(DIHE)=9.412 E(IMPR)=8.632 E(VDW )=18.878 E(ELEC)=48.410 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=7.267 | | 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)=-9223.023 E(kin)=5291.834 temperature=301.719 | | Etotal =-14514.857 grad(E)=27.139 E(BOND)=1920.432 E(ANGL)=1474.636 | | E(DIHE)=2879.564 E(IMPR)=301.188 E(VDW )=829.227 E(ELEC)=-22028.347 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=95.747 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.143 E(kin)=44.065 temperature=2.512 | | Etotal =156.251 grad(E)=0.325 E(BOND)=32.386 E(ANGL)=37.242 | | E(DIHE)=9.804 E(IMPR)=21.081 E(VDW )=44.797 E(ELEC)=134.026 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=6.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9531.539 E(kin)=5291.812 temperature=301.718 | | Etotal =-14823.351 grad(E)=26.682 E(BOND)=1887.715 E(ANGL)=1482.718 | | E(DIHE)=2857.199 E(IMPR)=297.408 E(VDW )=914.103 E(ELEC)=-22359.632 | | E(HARM)=0.000 E(CDIH)=14.077 E(NCS )=0.000 E(NOE )=83.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9482.270 E(kin)=5270.026 temperature=300.476 | | Etotal =-14752.296 grad(E)=26.796 E(BOND)=1895.342 E(ANGL)=1446.738 | | E(DIHE)=2867.423 E(IMPR)=300.350 E(VDW )=944.285 E(ELEC)=-22313.924 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=96.537 | | 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)=20.443 E(kin)=31.807 temperature=1.814 | | Etotal =41.325 grad(E)=0.249 E(BOND)=20.239 E(ANGL)=32.365 | | E(DIHE)=9.766 E(IMPR)=15.111 E(VDW )=27.590 E(ELEC)=38.267 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=7.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9287.835 E(kin)=5286.382 temperature=301.408 | | Etotal =-14574.217 grad(E)=27.053 E(BOND)=1914.160 E(ANGL)=1467.661 | | E(DIHE)=2876.529 E(IMPR)=300.979 E(VDW )=857.991 E(ELEC)=-22099.742 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=95.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.283 E(kin)=42.408 temperature=2.418 | | Etotal =171.197 grad(E)=0.341 E(BOND)=31.734 E(ANGL)=38.053 | | E(DIHE)=11.117 E(IMPR)=19.762 E(VDW )=64.635 E(ELEC)=170.674 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=7.111 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.01592 0.00153 0.01455 ang. mom. [amu A/ps] : -43352.17069 45754.93768 124229.92556 kin. ener. [Kcal/mol] : 0.16433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9930.085 E(kin)=4781.964 temperature=272.648 | | Etotal =-14712.049 grad(E)=26.908 E(BOND)=1860.161 E(ANGL)=1526.491 | | E(DIHE)=2857.199 E(IMPR)=392.492 E(VDW )=914.103 E(ELEC)=-22359.632 | | E(HARM)=0.000 E(CDIH)=14.077 E(NCS )=0.000 E(NOE )=83.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10366.451 E(kin)=4820.106 temperature=274.823 | | Etotal =-15186.557 grad(E)=26.287 E(BOND)=1785.897 E(ANGL)=1394.146 | | E(DIHE)=2872.186 E(IMPR)=277.141 E(VDW )=902.412 E(ELEC)=-22527.475 | | E(HARM)=0.000 E(CDIH)=11.699 E(NCS )=0.000 E(NOE )=97.437 | | 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)=-10191.524 E(kin)=4877.836 temperature=278.115 | | Etotal =-15069.360 grad(E)=26.148 E(BOND)=1829.046 E(ANGL)=1379.927 | | E(DIHE)=2868.227 E(IMPR)=296.523 E(VDW )=854.182 E(ELEC)=-22401.599 | | E(HARM)=0.000 E(CDIH)=10.387 E(NCS )=0.000 E(NOE )=93.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.742 E(kin)=40.909 temperature=2.332 | | Etotal =129.232 grad(E)=0.379 E(BOND)=32.933 E(ANGL)=40.378 | | E(DIHE)=6.676 E(IMPR)=25.448 E(VDW )=33.769 E(ELEC)=83.519 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=9.303 | | 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 719584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10467.189 E(kin)=4785.340 temperature=272.841 | | Etotal =-15252.529 grad(E)=26.173 E(BOND)=1796.531 E(ANGL)=1339.323 | | E(DIHE)=2872.846 E(IMPR)=252.519 E(VDW )=931.151 E(ELEC)=-22563.283 | | E(HARM)=0.000 E(CDIH)=12.637 E(NCS )=0.000 E(NOE )=105.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10456.620 E(kin)=4834.756 temperature=275.658 | | Etotal =-15291.375 grad(E)=25.812 E(BOND)=1800.915 E(ANGL)=1348.964 | | E(DIHE)=2870.736 E(IMPR)=269.362 E(VDW )=911.117 E(ELEC)=-22599.356 | | E(HARM)=0.000 E(CDIH)=12.050 E(NCS )=0.000 E(NOE )=94.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.421 E(kin)=44.640 temperature=2.545 | | Etotal =45.549 grad(E)=0.308 E(BOND)=29.713 E(ANGL)=33.814 | | E(DIHE)=5.999 E(IMPR)=10.852 E(VDW )=15.958 E(ELEC)=34.122 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10324.072 E(kin)=4856.296 temperature=276.886 | | Etotal =-15180.367 grad(E)=25.980 E(BOND)=1814.981 E(ANGL)=1364.446 | | E(DIHE)=2869.482 E(IMPR)=282.942 E(VDW )=882.650 E(ELEC)=-22500.478 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=94.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.372 E(kin)=47.928 temperature=2.733 | | Etotal =147.345 grad(E)=0.384 E(BOND)=34.374 E(ANGL)=40.331 | | E(DIHE)=6.469 E(IMPR)=23.814 E(VDW )=38.832 E(ELEC)=117.673 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=8.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10558.118 E(kin)=4817.005 temperature=274.646 | | Etotal =-15375.123 grad(E)=25.708 E(BOND)=1766.467 E(ANGL)=1312.187 | | E(DIHE)=2878.313 E(IMPR)=292.272 E(VDW )=1042.622 E(ELEC)=-22786.401 | | E(HARM)=0.000 E(CDIH)=17.134 E(NCS )=0.000 E(NOE )=102.284 | | 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)=-10507.067 E(kin)=4834.931 temperature=275.668 | | Etotal =-15341.998 grad(E)=25.777 E(BOND)=1801.895 E(ANGL)=1345.395 | | E(DIHE)=2863.119 E(IMPR)=273.928 E(VDW )=1022.179 E(ELEC)=-22755.302 | | E(HARM)=0.000 E(CDIH)=11.844 E(NCS )=0.000 E(NOE )=94.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.234 E(kin)=30.240 temperature=1.724 | | Etotal =42.904 grad(E)=0.308 E(BOND)=29.821 E(ANGL)=30.933 | | E(DIHE)=5.759 E(IMPR)=8.675 E(VDW )=50.569 E(ELEC)=76.081 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=5.966 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10385.070 E(kin)=4849.174 temperature=276.480 | | Etotal =-15234.244 grad(E)=25.912 E(BOND)=1810.619 E(ANGL)=1358.095 | | E(DIHE)=2867.361 E(IMPR)=279.938 E(VDW )=929.160 E(ELEC)=-22585.419 | | E(HARM)=0.000 E(CDIH)=11.427 E(NCS )=0.000 E(NOE )=94.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.059 E(kin)=44.019 temperature=2.510 | | Etotal =144.543 grad(E)=0.373 E(BOND)=33.499 E(ANGL)=38.522 | | E(DIHE)=6.925 E(IMPR)=20.523 E(VDW )=78.639 E(ELEC)=159.971 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=7.459 | | 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 722462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10629.250 E(kin)=4813.960 temperature=274.473 | | Etotal =-15443.210 grad(E)=25.654 E(BOND)=1781.335 E(ANGL)=1339.237 | | E(DIHE)=2872.843 E(IMPR)=273.591 E(VDW )=1065.249 E(ELEC)=-22871.482 | | E(HARM)=0.000 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=84.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10599.910 E(kin)=4831.815 temperature=275.491 | | Etotal =-15431.726 grad(E)=25.688 E(BOND)=1794.928 E(ANGL)=1347.111 | | E(DIHE)=2878.008 E(IMPR)=281.028 E(VDW )=1059.840 E(ELEC)=-22898.262 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=93.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.576 E(kin)=36.132 temperature=2.060 | | Etotal =50.766 grad(E)=0.230 E(BOND)=30.665 E(ANGL)=26.198 | | E(DIHE)=5.400 E(IMPR)=14.826 E(VDW )=12.713 E(ELEC)=49.669 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=4.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10438.780 E(kin)=4844.834 temperature=276.233 | | Etotal =-15283.615 grad(E)=25.856 E(BOND)=1806.696 E(ANGL)=1355.349 | | E(DIHE)=2870.022 E(IMPR)=280.210 E(VDW )=961.830 E(ELEC)=-22663.630 | | E(HARM)=0.000 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=94.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.256 E(kin)=42.850 temperature=2.443 | | Etotal =153.708 grad(E)=0.356 E(BOND)=33.509 E(ANGL)=36.155 | | E(DIHE)=8.032 E(IMPR)=19.264 E(VDW )=88.772 E(ELEC)=195.347 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=6.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.00895 0.02350 0.00237 ang. mom. [amu A/ps] : 112606.18698 125157.84632 -46412.03085 kin. ener. [Kcal/mol] : 0.22426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10974.628 E(kin)=4361.220 temperature=248.659 | | Etotal =-15335.847 grad(E)=26.031 E(BOND)=1754.457 E(ANGL)=1380.899 | | E(DIHE)=2872.843 E(IMPR)=366.170 E(VDW )=1065.249 E(ELEC)=-22871.482 | | E(HARM)=0.000 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=84.022 | | 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 725246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11446.438 E(kin)=4393.349 temperature=250.491 | | Etotal =-15839.786 grad(E)=25.065 E(BOND)=1767.678 E(ANGL)=1191.368 | | E(DIHE)=2885.522 E(IMPR)=255.386 E(VDW )=1101.536 E(ELEC)=-23146.276 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=97.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11264.111 E(kin)=4442.588 temperature=253.298 | | Etotal =-15706.699 grad(E)=25.126 E(BOND)=1744.738 E(ANGL)=1256.400 | | E(DIHE)=2879.303 E(IMPR)=273.468 E(VDW )=1086.221 E(ELEC)=-23053.126 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=95.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.268 E(kin)=38.670 temperature=2.205 | | Etotal =124.245 grad(E)=0.243 E(BOND)=36.120 E(ANGL)=38.121 | | E(DIHE)=8.987 E(IMPR)=16.608 E(VDW )=19.193 E(ELEC)=85.044 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=5.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11586.723 E(kin)=4412.534 temperature=251.585 | | Etotal =-15999.257 grad(E)=24.498 E(BOND)=1708.184 E(ANGL)=1203.254 | | E(DIHE)=2873.963 E(IMPR)=245.990 E(VDW )=1072.320 E(ELEC)=-23205.362 | | E(HARM)=0.000 E(CDIH)=11.391 E(NCS )=0.000 E(NOE )=91.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11518.937 E(kin)=4401.746 temperature=250.970 | | Etotal =-15920.683 grad(E)=24.749 E(BOND)=1714.057 E(ANGL)=1228.505 | | E(DIHE)=2869.575 E(IMPR)=253.072 E(VDW )=1070.486 E(ELEC)=-23159.269 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=91.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.793 E(kin)=24.250 temperature=1.383 | | Etotal =41.743 grad(E)=0.165 E(BOND)=24.509 E(ANGL)=14.281 | | E(DIHE)=7.327 E(IMPR)=5.381 E(VDW )=36.287 E(ELEC)=25.926 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=3.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11391.524 E(kin)=4422.167 temperature=252.134 | | Etotal =-15813.691 grad(E)=24.938 E(BOND)=1729.397 E(ANGL)=1242.452 | | E(DIHE)=2874.439 E(IMPR)=263.270 E(VDW )=1078.353 E(ELEC)=-23106.198 | | E(HARM)=0.000 E(CDIH)=10.831 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.608 E(kin)=38.193 temperature=2.178 | | Etotal =141.552 grad(E)=0.280 E(BOND)=34.467 E(ANGL)=31.986 | | E(DIHE)=9.533 E(IMPR)=16.012 E(VDW )=30.074 E(ELEC)=82.273 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=5.142 | | 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 726405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11643.771 E(kin)=4405.544 temperature=251.186 | | Etotal =-16049.316 grad(E)=24.555 E(BOND)=1703.871 E(ANGL)=1224.532 | | E(DIHE)=2853.800 E(IMPR)=241.689 E(VDW )=1126.713 E(ELEC)=-23315.417 | | E(HARM)=0.000 E(CDIH)=11.714 E(NCS )=0.000 E(NOE )=103.782 | | 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)=-11618.076 E(kin)=4391.721 temperature=250.398 | | Etotal =-16009.796 grad(E)=24.627 E(BOND)=1715.009 E(ANGL)=1226.995 | | E(DIHE)=2867.383 E(IMPR)=249.335 E(VDW )=1137.132 E(ELEC)=-23308.043 | | E(HARM)=0.000 E(CDIH)=11.838 E(NCS )=0.000 E(NOE )=90.556 | | 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)=17.569 E(kin)=19.359 temperature=1.104 | | Etotal =24.713 grad(E)=0.126 E(BOND)=21.280 E(ANGL)=17.886 | | E(DIHE)=7.949 E(IMPR)=8.101 E(VDW )=19.973 E(ELEC)=28.581 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=7.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11467.041 E(kin)=4412.018 temperature=251.555 | | Etotal =-15879.059 grad(E)=24.834 E(BOND)=1724.601 E(ANGL)=1237.300 | | E(DIHE)=2872.087 E(IMPR)=258.625 E(VDW )=1097.946 E(ELEC)=-23173.480 | | E(HARM)=0.000 E(CDIH)=11.167 E(NCS )=0.000 E(NOE )=92.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.605 E(kin)=36.103 temperature=2.058 | | Etotal =148.686 grad(E)=0.281 E(BOND)=31.448 E(ANGL)=29.014 | | E(DIHE)=9.629 E(IMPR)=15.361 E(VDW )=38.778 E(ELEC)=117.638 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=6.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11664.389 E(kin)=4419.802 temperature=251.999 | | Etotal =-16084.191 grad(E)=24.353 E(BOND)=1694.957 E(ANGL)=1248.318 | | E(DIHE)=2853.453 E(IMPR)=254.335 E(VDW )=1086.440 E(ELEC)=-23311.798 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=83.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11637.598 E(kin)=4387.578 temperature=250.162 | | Etotal =-16025.176 grad(E)=24.621 E(BOND)=1707.209 E(ANGL)=1229.562 | | E(DIHE)=2863.722 E(IMPR)=249.976 E(VDW )=1057.489 E(ELEC)=-23234.511 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=91.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.818 E(kin)=28.927 temperature=1.649 | | Etotal =36.320 grad(E)=0.123 E(BOND)=26.685 E(ANGL)=18.836 | | E(DIHE)=4.837 E(IMPR)=9.522 E(VDW )=47.702 E(ELEC)=44.141 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=9.210 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11509.680 E(kin)=4405.908 temperature=251.207 | | Etotal =-15915.589 grad(E)=24.781 E(BOND)=1720.253 E(ANGL)=1235.365 | | E(DIHE)=2869.996 E(IMPR)=256.463 E(VDW )=1087.832 E(ELEC)=-23188.737 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=92.296 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.154 E(kin)=36.038 temperature=2.055 | | Etotal =144.616 grad(E)=0.268 E(BOND)=31.248 E(ANGL)=27.042 | | E(DIHE)=9.408 E(IMPR)=14.617 E(VDW )=44.761 E(ELEC)=107.538 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=7.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.01948 -0.00707 0.01294 ang. mom. [amu A/ps] : 91591.65242-123832.57930 -63636.64325 kin. ener. [Kcal/mol] : 0.20985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11950.797 E(kin)=4034.252 temperature=230.017 | | Etotal =-15985.050 grad(E)=24.846 E(BOND)=1671.604 E(ANGL)=1289.716 | | E(DIHE)=2853.453 E(IMPR)=335.431 E(VDW )=1086.440 E(ELEC)=-23311.798 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=83.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12507.309 E(kin)=3982.092 temperature=227.043 | | Etotal =-16489.402 grad(E)=23.598 E(BOND)=1639.702 E(ANGL)=1110.641 | | E(DIHE)=2865.748 E(IMPR)=246.429 E(VDW )=1054.804 E(ELEC)=-23512.040 | | E(HARM)=0.000 E(CDIH)=9.919 E(NCS )=0.000 E(NOE )=95.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12286.197 E(kin)=4012.885 temperature=228.798 | | Etotal =-16299.082 grad(E)=24.105 E(BOND)=1627.357 E(ANGL)=1161.853 | | E(DIHE)=2872.641 E(IMPR)=250.574 E(VDW )=1030.096 E(ELEC)=-23340.054 | | E(HARM)=0.000 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=90.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.023 E(kin)=35.548 temperature=2.027 | | Etotal =129.841 grad(E)=0.292 E(BOND)=32.382 E(ANGL)=43.277 | | E(DIHE)=7.185 E(IMPR)=16.013 E(VDW )=22.566 E(ELEC)=73.409 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12518.688 E(kin)=3950.347 temperature=225.233 | | Etotal =-16469.035 grad(E)=23.747 E(BOND)=1676.515 E(ANGL)=1100.532 | | E(DIHE)=2876.112 E(IMPR)=215.523 E(VDW )=1209.802 E(ELEC)=-23636.436 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=83.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12519.225 E(kin)=3947.014 temperature=225.043 | | Etotal =-16466.239 grad(E)=23.782 E(BOND)=1615.618 E(ANGL)=1128.180 | | E(DIHE)=2867.097 E(IMPR)=242.480 E(VDW )=1193.261 E(ELEC)=-23610.881 | | E(HARM)=0.000 E(CDIH)=11.046 E(NCS )=0.000 E(NOE )=86.958 | | 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)=12.703 E(kin)=24.970 temperature=1.424 | | Etotal =27.642 grad(E)=0.233 E(BOND)=28.462 E(ANGL)=18.371 | | E(DIHE)=7.246 E(IMPR)=13.019 E(VDW )=67.952 E(ELEC)=64.198 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=5.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12402.711 E(kin)=3979.949 temperature=226.921 | | Etotal =-16382.660 grad(E)=23.943 E(BOND)=1621.488 E(ANGL)=1145.017 | | E(DIHE)=2869.869 E(IMPR)=246.527 E(VDW )=1111.679 E(ELEC)=-23475.467 | | E(HARM)=0.000 E(CDIH)=9.624 E(NCS )=0.000 E(NOE )=88.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.262 E(kin)=45.037 temperature=2.568 | | Etotal =125.685 grad(E)=0.310 E(BOND)=31.045 E(ANGL)=37.264 | | E(DIHE)=7.730 E(IMPR)=15.144 E(VDW )=96.016 E(ELEC)=151.960 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=5.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12635.615 E(kin)=3926.832 temperature=223.892 | | Etotal =-16562.447 grad(E)=23.708 E(BOND)=1615.508 E(ANGL)=1131.989 | | E(DIHE)=2865.825 E(IMPR)=246.554 E(VDW )=1164.835 E(ELEC)=-23699.097 | | E(HARM)=0.000 E(CDIH)=14.960 E(NCS )=0.000 E(NOE )=96.979 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12595.922 E(kin)=3960.167 temperature=225.793 | | Etotal =-16556.089 grad(E)=23.646 E(BOND)=1607.306 E(ANGL)=1106.407 | | E(DIHE)=2861.387 E(IMPR)=238.469 E(VDW )=1181.689 E(ELEC)=-23655.557 | | E(HARM)=0.000 E(CDIH)=12.372 E(NCS )=0.000 E(NOE )=91.839 | | 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)=42.152 E(kin)=31.200 temperature=1.779 | | Etotal =43.854 grad(E)=0.214 E(BOND)=36.868 E(ANGL)=21.246 | | E(DIHE)=7.408 E(IMPR)=7.828 E(VDW )=19.944 E(ELEC)=37.285 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=5.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12467.115 E(kin)=3973.355 temperature=226.545 | | Etotal =-16440.470 grad(E)=23.844 E(BOND)=1616.760 E(ANGL)=1132.147 | | E(DIHE)=2867.042 E(IMPR)=243.841 E(VDW )=1135.016 E(ELEC)=-23535.497 | | E(HARM)=0.000 E(CDIH)=10.540 E(NCS )=0.000 E(NOE )=89.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.616 E(kin)=41.996 temperature=2.394 | | Etotal =133.627 grad(E)=0.314 E(BOND)=33.769 E(ANGL)=37.517 | | E(DIHE)=8.609 E(IMPR)=13.702 E(VDW )=85.836 E(ELEC)=151.872 | | E(HARM)=0.000 E(CDIH)=2.670 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 734653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12697.563 E(kin)=3976.301 temperature=226.713 | | Etotal =-16673.863 grad(E)=23.466 E(BOND)=1625.551 E(ANGL)=1107.269 | | E(DIHE)=2845.233 E(IMPR)=235.007 E(VDW )=1214.860 E(ELEC)=-23808.481 | | E(HARM)=0.000 E(CDIH)=11.775 E(NCS )=0.000 E(NOE )=94.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12664.262 E(kin)=3955.610 temperature=225.533 | | Etotal =-16619.872 grad(E)=23.552 E(BOND)=1602.932 E(ANGL)=1106.648 | | E(DIHE)=2862.056 E(IMPR)=238.971 E(VDW )=1207.075 E(ELEC)=-23741.357 | | E(HARM)=0.000 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=92.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.127 E(kin)=31.509 temperature=1.797 | | Etotal =33.931 grad(E)=0.139 E(BOND)=33.827 E(ANGL)=24.985 | | E(DIHE)=7.112 E(IMPR)=7.131 E(VDW )=18.263 E(ELEC)=39.395 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=3.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12516.402 E(kin)=3968.919 temperature=226.292 | | Etotal =-16485.321 grad(E)=23.771 E(BOND)=1613.303 E(ANGL)=1125.772 | | E(DIHE)=2865.795 E(IMPR)=242.624 E(VDW )=1153.030 E(ELEC)=-23586.962 | | E(HARM)=0.000 E(CDIH)=10.711 E(NCS )=0.000 E(NOE )=90.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.429 E(kin)=40.373 temperature=2.302 | | Etotal =140.409 grad(E)=0.308 E(BOND)=34.310 E(ANGL)=36.518 | | E(DIHE)=8.537 E(IMPR)=12.569 E(VDW )=81.135 E(ELEC)=160.102 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=5.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00999 -0.02437 0.00049 ang. mom. [amu A/ps] : 83564.39235 81887.23287-162398.16360 kin. ener. [Kcal/mol] : 0.24391 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13145.770 E(kin)=3495.851 temperature=199.319 | | Etotal =-16641.621 grad(E)=23.580 E(BOND)=1602.272 E(ANGL)=1143.580 | | E(DIHE)=2845.233 E(IMPR)=254.218 E(VDW )=1214.860 E(ELEC)=-23808.481 | | E(HARM)=0.000 E(CDIH)=11.775 E(NCS )=0.000 E(NOE )=94.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13533.848 E(kin)=3559.537 temperature=202.950 | | Etotal =-17093.385 grad(E)=22.606 E(BOND)=1536.583 E(ANGL)=1010.268 | | E(DIHE)=2864.537 E(IMPR)=219.394 E(VDW )=1172.185 E(ELEC)=-24001.414 | | E(HARM)=0.000 E(CDIH)=11.121 E(NCS )=0.000 E(NOE )=93.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13378.299 E(kin)=3556.826 temperature=202.796 | | Etotal =-16935.125 grad(E)=22.849 E(BOND)=1535.203 E(ANGL)=1047.261 | | E(DIHE)=2862.033 E(IMPR)=221.802 E(VDW )=1139.438 E(ELEC)=-23843.414 | | E(HARM)=0.000 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=92.130 | | 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)=108.888 E(kin)=32.921 temperature=1.877 | | Etotal =95.172 grad(E)=0.223 E(BOND)=35.545 E(ANGL)=28.560 | | E(DIHE)=9.130 E(IMPR)=7.239 E(VDW )=28.733 E(ELEC)=68.870 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13678.023 E(kin)=3483.680 temperature=198.625 | | Etotal =-17161.703 grad(E)=22.627 E(BOND)=1541.258 E(ANGL)=1013.790 | | E(DIHE)=2856.141 E(IMPR)=221.913 E(VDW )=1232.541 E(ELEC)=-24121.872 | | E(HARM)=0.000 E(CDIH)=8.890 E(NCS )=0.000 E(NOE )=85.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13639.451 E(kin)=3523.425 temperature=200.891 | | Etotal =-17162.875 grad(E)=22.437 E(BOND)=1499.443 E(ANGL)=1007.062 | | E(DIHE)=2855.170 E(IMPR)=225.657 E(VDW )=1173.793 E(ELEC)=-24025.760 | | E(HARM)=0.000 E(CDIH)=11.394 E(NCS )=0.000 E(NOE )=90.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.140 E(kin)=21.798 temperature=1.243 | | Etotal =41.105 grad(E)=0.149 E(BOND)=36.867 E(ANGL)=14.174 | | E(DIHE)=5.707 E(IMPR)=9.826 E(VDW )=19.271 E(ELEC)=46.455 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=6.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13508.875 E(kin)=3540.126 temperature=201.844 | | Etotal =-17049.000 grad(E)=22.643 E(BOND)=1517.323 E(ANGL)=1027.161 | | E(DIHE)=2858.602 E(IMPR)=223.730 E(VDW )=1156.616 E(ELEC)=-23934.587 | | E(HARM)=0.000 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=91.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.208 E(kin)=32.533 temperature=1.855 | | Etotal =135.430 grad(E)=0.280 E(BOND)=40.386 E(ANGL)=30.204 | | E(DIHE)=8.351 E(IMPR)=8.842 E(VDW )=29.892 E(ELEC)=108.458 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13738.078 E(kin)=3499.053 temperature=199.502 | | Etotal =-17237.131 grad(E)=22.294 E(BOND)=1511.102 E(ANGL)=1007.645 | | E(DIHE)=2850.733 E(IMPR)=234.125 E(VDW )=1277.079 E(ELEC)=-24214.771 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=89.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13721.524 E(kin)=3514.902 temperature=200.406 | | Etotal =-17236.426 grad(E)=22.321 E(BOND)=1506.226 E(ANGL)=1009.750 | | E(DIHE)=2848.854 E(IMPR)=216.717 E(VDW )=1297.232 E(ELEC)=-24216.096 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=91.627 | | 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)=25.937 E(kin)=20.295 temperature=1.157 | | Etotal =27.293 grad(E)=0.098 E(BOND)=35.195 E(ANGL)=15.907 | | E(DIHE)=4.641 E(IMPR)=9.135 E(VDW )=29.764 E(ELEC)=54.650 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=6.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13579.758 E(kin)=3531.718 temperature=201.364 | | Etotal =-17111.476 grad(E)=22.535 E(BOND)=1513.624 E(ANGL)=1021.358 | | E(DIHE)=2855.352 E(IMPR)=221.392 E(VDW )=1203.488 E(ELEC)=-24028.423 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=91.374 | | 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 150 steps ----------------------- | E(kin)+E(total)=162.274 E(kin)=31.373 temperature=1.789 | | Etotal =142.415 grad(E)=0.280 E(BOND)=39.085 E(ANGL)=27.566 | | E(DIHE)=8.648 E(IMPR)=9.532 E(VDW )=72.698 E(ELEC)=162.629 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=5.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13829.946 E(kin)=3550.630 temperature=202.443 | | Etotal =-17380.577 grad(E)=22.129 E(BOND)=1470.730 E(ANGL)=1049.205 | | E(DIHE)=2852.650 E(IMPR)=226.433 E(VDW )=1252.657 E(ELEC)=-24321.270 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=81.980 | | 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)=-13776.358 E(kin)=3520.563 temperature=200.728 | | Etotal =-17296.921 grad(E)=22.237 E(BOND)=1493.185 E(ANGL)=999.907 | | E(DIHE)=2858.923 E(IMPR)=220.841 E(VDW )=1262.744 E(ELEC)=-24227.375 | | E(HARM)=0.000 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=86.159 | | 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)=31.368 E(kin)=13.545 temperature=0.772 | | Etotal =36.498 grad(E)=0.096 E(BOND)=40.142 E(ANGL)=20.199 | | E(DIHE)=4.405 E(IMPR)=7.338 E(VDW )=18.413 E(ELEC)=65.327 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=3.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13628.908 E(kin)=3528.929 temperature=201.205 | | Etotal =-17157.837 grad(E)=22.461 E(BOND)=1508.514 E(ANGL)=1015.995 | | E(DIHE)=2856.245 E(IMPR)=221.254 E(VDW )=1218.302 E(ELEC)=-24078.161 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=90.070 | | 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)=165.054 E(kin)=28.415 temperature=1.620 | | Etotal =148.299 grad(E)=0.279 E(BOND)=40.334 E(ANGL)=27.535 | | E(DIHE)=7.958 E(IMPR)=9.037 E(VDW )=68.607 E(ELEC)=168.299 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=5.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.01512 -0.01774 0.00053 ang. mom. [amu A/ps] : 76870.13646 114030.16450 -40062.92836 kin. ener. [Kcal/mol] : 0.19117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14301.137 E(kin)=3057.443 temperature=174.323 | | Etotal =-17358.580 grad(E)=22.198 E(BOND)=1450.299 E(ANGL)=1083.155 | | E(DIHE)=2852.650 E(IMPR)=234.910 E(VDW )=1252.657 E(ELEC)=-24321.270 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=81.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14698.223 E(kin)=3069.918 temperature=175.034 | | Etotal =-17768.141 grad(E)=21.025 E(BOND)=1433.232 E(ANGL)=924.139 | | E(DIHE)=2849.649 E(IMPR)=202.659 E(VDW )=1334.384 E(ELEC)=-24615.875 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=95.134 | | 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)=-14542.371 E(kin)=3117.487 temperature=177.747 | | Etotal =-17659.858 grad(E)=21.267 E(BOND)=1418.299 E(ANGL)=939.661 | | E(DIHE)=2852.307 E(IMPR)=209.781 E(VDW )=1296.783 E(ELEC)=-24478.258 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=91.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.510 E(kin)=28.787 temperature=1.641 | | Etotal =103.300 grad(E)=0.281 E(BOND)=31.220 E(ANGL)=33.241 | | E(DIHE)=6.710 E(IMPR)=7.796 E(VDW )=20.859 E(ELEC)=85.545 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=4.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14764.526 E(kin)=3093.013 temperature=176.351 | | Etotal =-17857.539 grad(E)=20.761 E(BOND)=1424.080 E(ANGL)=884.891 | | E(DIHE)=2845.295 E(IMPR)=205.118 E(VDW )=1327.948 E(ELEC)=-24641.767 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=86.657 | | 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)=-14740.541 E(kin)=3077.475 temperature=175.465 | | Etotal =-17818.016 grad(E)=20.990 E(BOND)=1405.792 E(ANGL)=914.381 | | E(DIHE)=2848.987 E(IMPR)=197.836 E(VDW )=1342.302 E(ELEC)=-24625.658 | | E(HARM)=0.000 E(CDIH)=9.530 E(NCS )=0.000 E(NOE )=88.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.081 E(kin)=23.148 temperature=1.320 | | Etotal =30.412 grad(E)=0.221 E(BOND)=24.887 E(ANGL)=18.819 | | E(DIHE)=3.011 E(IMPR)=6.632 E(VDW )=14.167 E(ELEC)=31.679 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=4.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14641.456 E(kin)=3097.481 temperature=176.606 | | Etotal =-17738.937 grad(E)=21.128 E(BOND)=1412.046 E(ANGL)=927.021 | | E(DIHE)=2850.647 E(IMPR)=203.809 E(VDW )=1319.543 E(ELEC)=-24551.958 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=90.338 | | 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 100 steps ----------------------- | E(kin)+E(total)=131.792 E(kin)=32.902 temperature=1.876 | | Etotal =109.779 grad(E)=0.288 E(BOND)=28.916 E(ANGL)=29.822 | | E(DIHE)=5.459 E(IMPR)=9.384 E(VDW )=28.912 E(ELEC)=97.941 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=4.647 | | 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 745872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14815.224 E(kin)=3070.573 temperature=175.072 | | Etotal =-17885.797 grad(E)=20.524 E(BOND)=1400.726 E(ANGL)=888.122 | | E(DIHE)=2848.187 E(IMPR)=193.373 E(VDW )=1344.151 E(ELEC)=-24664.210 | | E(HARM)=0.000 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=93.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14815.560 E(kin)=3074.786 temperature=175.312 | | Etotal =-17890.345 grad(E)=20.869 E(BOND)=1388.340 E(ANGL)=893.535 | | E(DIHE)=2848.237 E(IMPR)=195.185 E(VDW )=1295.758 E(ELEC)=-24611.078 | | E(HARM)=0.000 E(CDIH)=9.531 E(NCS )=0.000 E(NOE )=90.146 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.004 E(kin)=22.332 temperature=1.273 | | Etotal =24.838 grad(E)=0.221 E(BOND)=23.353 E(ANGL)=18.561 | | E(DIHE)=5.207 E(IMPR)=5.942 E(VDW )=27.805 E(ELEC)=36.893 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=4.514 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14699.491 E(kin)=3089.916 temperature=176.175 | | Etotal =-17789.407 grad(E)=21.042 E(BOND)=1404.144 E(ANGL)=915.859 | | E(DIHE)=2849.843 E(IMPR)=200.934 E(VDW )=1311.615 E(ELEC)=-24571.665 | | E(HARM)=0.000 E(CDIH)=9.589 E(NCS )=0.000 E(NOE )=90.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.930 E(kin)=31.660 temperature=1.805 | | Etotal =115.474 grad(E)=0.294 E(BOND)=29.395 E(ANGL)=30.934 | | E(DIHE)=5.495 E(IMPR)=9.327 E(VDW )=30.671 E(ELEC)=87.323 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14854.681 E(kin)=3083.819 temperature=175.827 | | Etotal =-17938.501 grad(E)=20.818 E(BOND)=1420.057 E(ANGL)=900.809 | | E(DIHE)=2847.188 E(IMPR)=185.312 E(VDW )=1356.279 E(ELEC)=-24738.913 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=84.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14806.683 E(kin)=3075.266 temperature=175.339 | | Etotal =-17881.949 grad(E)=20.878 E(BOND)=1402.981 E(ANGL)=904.940 | | E(DIHE)=2848.623 E(IMPR)=185.907 E(VDW )=1360.042 E(ELEC)=-24679.460 | | E(HARM)=0.000 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=86.315 | | 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)=20.240 E(kin)=18.564 temperature=1.058 | | Etotal =31.960 grad(E)=0.180 E(BOND)=22.019 E(ANGL)=14.620 | | E(DIHE)=4.423 E(IMPR)=5.527 E(VDW )=19.053 E(ELEC)=29.297 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=3.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14726.289 E(kin)=3086.254 temperature=175.966 | | Etotal =-17812.542 grad(E)=21.001 E(BOND)=1403.853 E(ANGL)=913.129 | | E(DIHE)=2849.538 E(IMPR)=197.177 E(VDW )=1323.721 E(ELEC)=-24598.613 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=89.284 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.943 E(kin)=29.634 temperature=1.690 | | Etotal =108.912 grad(E)=0.280 E(BOND)=27.740 E(ANGL)=28.169 | | E(DIHE)=5.274 E(IMPR)=10.734 E(VDW )=35.157 E(ELEC)=90.068 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=4.675 | | 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] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.01145 -0.00046 -0.02087 ang. mom. [amu A/ps] : 103314.94076 85412.28740 64165.20090 kin. ener. [Kcal/mol] : 0.19936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15264.451 E(kin)=2646.699 temperature=150.904 | | Etotal =-17911.150 grad(E)=20.942 E(BOND)=1409.183 E(ANGL)=930.959 | | E(DIHE)=2847.188 E(IMPR)=193.387 E(VDW )=1356.279 E(ELEC)=-24738.913 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=84.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15706.807 E(kin)=2639.235 temperature=150.479 | | Etotal =-18346.042 grad(E)=19.651 E(BOND)=1335.185 E(ANGL)=801.749 | | E(DIHE)=2832.881 E(IMPR)=180.356 E(VDW )=1406.235 E(ELEC)=-25006.281 | | E(HARM)=0.000 E(CDIH)=11.439 E(NCS )=0.000 E(NOE )=92.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15542.176 E(kin)=2684.614 temperature=153.066 | | Etotal =-18226.790 grad(E)=19.834 E(BOND)=1329.545 E(ANGL)=821.210 | | E(DIHE)=2841.972 E(IMPR)=178.354 E(VDW )=1362.032 E(ELEC)=-24857.201 | | E(HARM)=0.000 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=88.767 | | 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 50 steps ----------------------- | E(kin)+E(total)=128.141 E(kin)=35.188 temperature=2.006 | | Etotal =106.328 grad(E)=0.371 E(BOND)=26.290 E(ANGL)=24.589 | | E(DIHE)=5.754 E(IMPR)=6.630 E(VDW )=16.874 E(ELEC)=77.231 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=3.733 | | 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 751212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15778.422 E(kin)=2635.935 temperature=150.290 | | Etotal =-18414.357 grad(E)=19.410 E(BOND)=1344.377 E(ANGL)=768.276 | | E(DIHE)=2850.523 E(IMPR)=169.896 E(VDW )=1515.075 E(ELEC)=-25157.829 | | E(HARM)=0.000 E(CDIH)=11.140 E(NCS )=0.000 E(NOE )=84.186 | | 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)=-15754.777 E(kin)=2638.978 temperature=150.464 | | Etotal =-18393.756 grad(E)=19.486 E(BOND)=1300.696 E(ANGL)=799.421 | | E(DIHE)=2841.239 E(IMPR)=171.317 E(VDW )=1474.496 E(ELEC)=-25076.262 | | E(HARM)=0.000 E(CDIH)=9.054 E(NCS )=0.000 E(NOE )=86.284 | | 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)=22.717 E(kin)=18.600 temperature=1.061 | | Etotal =26.149 grad(E)=0.226 E(BOND)=28.975 E(ANGL)=18.567 | | E(DIHE)=4.787 E(IMPR)=6.216 E(VDW )=28.862 E(ELEC)=47.035 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=4.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15648.477 E(kin)=2661.796 temperature=151.765 | | Etotal =-18310.273 grad(E)=19.660 E(BOND)=1315.121 E(ANGL)=810.315 | | E(DIHE)=2841.605 E(IMPR)=174.836 E(VDW )=1418.264 E(ELEC)=-24966.732 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=87.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.598 E(kin)=36.232 temperature=2.066 | | Etotal =113.860 grad(E)=0.353 E(BOND)=31.200 E(ANGL)=24.359 | | E(DIHE)=5.306 E(IMPR)=7.327 E(VDW )=60.999 E(ELEC)=126.828 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=4.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15826.818 E(kin)=2636.968 temperature=150.349 | | Etotal =-18463.786 grad(E)=19.116 E(BOND)=1320.488 E(ANGL)=767.731 | | E(DIHE)=2845.209 E(IMPR)=184.804 E(VDW )=1402.603 E(ELEC)=-25081.838 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=90.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15805.726 E(kin)=2636.559 temperature=150.326 | | Etotal =-18442.285 grad(E)=19.383 E(BOND)=1304.905 E(ANGL)=793.100 | | E(DIHE)=2842.291 E(IMPR)=176.891 E(VDW )=1488.758 E(ELEC)=-25141.027 | | E(HARM)=0.000 E(CDIH)=8.440 E(NCS )=0.000 E(NOE )=84.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.193 E(kin)=16.762 temperature=0.956 | | Etotal =20.400 grad(E)=0.207 E(BOND)=22.854 E(ANGL)=14.145 | | E(DIHE)=3.946 E(IMPR)=8.152 E(VDW )=39.757 E(ELEC)=40.859 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=3.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15700.893 E(kin)=2653.384 temperature=151.285 | | Etotal =-18354.277 grad(E)=19.568 E(BOND)=1311.715 E(ANGL)=804.577 | | E(DIHE)=2841.834 E(IMPR)=175.521 E(VDW )=1441.762 E(ELEC)=-25024.830 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=86.469 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.897 E(kin)=33.322 temperature=1.900 | | Etotal =112.491 grad(E)=0.338 E(BOND)=29.090 E(ANGL)=22.981 | | E(DIHE)=4.905 E(IMPR)=7.673 E(VDW )=64.123 E(ELEC)=134.279 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=4.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15811.704 E(kin)=2643.581 temperature=150.726 | | Etotal =-18455.285 grad(E)=19.354 E(BOND)=1302.590 E(ANGL)=815.218 | | E(DIHE)=2849.738 E(IMPR)=181.943 E(VDW )=1410.877 E(ELEC)=-25102.168 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=80.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15815.994 E(kin)=2629.500 temperature=149.923 | | Etotal =-18445.494 grad(E)=19.386 E(BOND)=1297.264 E(ANGL)=800.040 | | E(DIHE)=2845.735 E(IMPR)=178.827 E(VDW )=1427.052 E(ELEC)=-25087.273 | | E(HARM)=0.000 E(CDIH)=8.238 E(NCS )=0.000 E(NOE )=84.624 | | 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)=11.503 E(kin)=15.675 temperature=0.894 | | Etotal =18.530 grad(E)=0.159 E(BOND)=21.946 E(ANGL)=13.992 | | E(DIHE)=4.468 E(IMPR)=6.087 E(VDW )=13.360 E(ELEC)=30.555 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=5.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15729.668 E(kin)=2647.413 temperature=150.945 | | Etotal =-18377.081 grad(E)=19.522 E(BOND)=1308.102 E(ANGL)=803.443 | | E(DIHE)=2842.809 E(IMPR)=176.347 E(VDW )=1438.084 E(ELEC)=-25040.441 | | E(HARM)=0.000 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=86.008 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.735 E(kin)=31.641 temperature=1.804 | | Etotal =105.530 grad(E)=0.314 E(BOND)=28.182 E(ANGL)=21.187 | | E(DIHE)=5.088 E(IMPR)=7.448 E(VDW )=56.294 E(ELEC)=120.365 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=4.825 | | 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] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.02036 0.01178 0.00420 ang. mom. [amu A/ps] : -40664.36734-119608.33005 17270.62440 kin. ener. [Kcal/mol] : 0.20079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16246.482 E(kin)=2175.132 temperature=124.017 | | Etotal =-18421.613 grad(E)=19.544 E(BOND)=1302.590 E(ANGL)=843.314 | | E(DIHE)=2849.738 E(IMPR)=187.519 E(VDW )=1410.877 E(ELEC)=-25102.168 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=80.017 | | 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 756801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16683.563 E(kin)=2234.003 temperature=127.374 | | Etotal =-18917.566 grad(E)=17.907 E(BOND)=1229.960 E(ANGL)=694.096 | | E(DIHE)=2840.554 E(IMPR)=163.403 E(VDW )=1461.073 E(ELEC)=-25398.404 | | E(HARM)=0.000 E(CDIH)=5.922 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16508.664 E(kin)=2246.545 temperature=128.089 | | Etotal =-18755.209 grad(E)=18.308 E(BOND)=1223.869 E(ANGL)=728.988 | | E(DIHE)=2846.109 E(IMPR)=164.282 E(VDW )=1432.210 E(ELEC)=-25240.103 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=81.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.400 E(kin)=27.926 temperature=1.592 | | Etotal =117.052 grad(E)=0.358 E(BOND)=30.932 E(ANGL)=27.756 | | E(DIHE)=3.621 E(IMPR)=7.235 E(VDW )=14.481 E(ELEC)=84.957 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=3.009 | | 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 757638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16795.714 E(kin)=2197.200 temperature=125.275 | | Etotal =-18992.914 grad(E)=17.843 E(BOND)=1256.723 E(ANGL)=678.758 | | E(DIHE)=2847.839 E(IMPR)=148.773 E(VDW )=1528.378 E(ELEC)=-25549.612 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=88.143 | | 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)=-16746.964 E(kin)=2205.170 temperature=125.730 | | Etotal =-18952.134 grad(E)=17.869 E(BOND)=1205.282 E(ANGL)=686.796 | | E(DIHE)=2841.615 E(IMPR)=159.067 E(VDW )=1535.511 E(ELEC)=-25471.477 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=84.051 | | 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)=31.412 E(kin)=16.583 temperature=0.945 | | Etotal =34.318 grad(E)=0.214 E(BOND)=27.447 E(ANGL)=14.874 | | E(DIHE)=5.088 E(IMPR)=5.069 E(VDW )=32.827 E(ELEC)=61.095 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=3.270 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16627.814 E(kin)=2225.858 temperature=126.909 | | Etotal =-18853.672 grad(E)=18.089 E(BOND)=1214.576 E(ANGL)=707.892 | | E(DIHE)=2843.862 E(IMPR)=161.675 E(VDW )=1483.860 E(ELEC)=-25355.790 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=82.929 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.584 E(kin)=30.909 temperature=1.762 | | Etotal =130.898 grad(E)=0.368 E(BOND)=30.683 E(ANGL)=30.673 | | E(DIHE)=4.955 E(IMPR)=6.769 E(VDW )=57.545 E(ELEC)=137.326 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16821.800 E(kin)=2184.151 temperature=124.531 | | Etotal =-19005.951 grad(E)=17.807 E(BOND)=1205.131 E(ANGL)=694.817 | | E(DIHE)=2833.705 E(IMPR)=159.282 E(VDW )=1500.697 E(ELEC)=-25494.233 | | E(HARM)=0.000 E(CDIH)=9.604 E(NCS )=0.000 E(NOE )=85.045 | | 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)=-16813.575 E(kin)=2195.323 temperature=125.168 | | Etotal =-19008.898 grad(E)=17.733 E(BOND)=1189.411 E(ANGL)=684.284 | | E(DIHE)=2836.600 E(IMPR)=154.108 E(VDW )=1536.949 E(ELEC)=-25504.691 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=86.332 | | 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)=6.456 E(kin)=12.472 temperature=0.711 | | Etotal =12.452 grad(E)=0.106 E(BOND)=27.766 E(ANGL)=11.561 | | E(DIHE)=5.456 E(IMPR)=6.394 E(VDW )=17.641 E(ELEC)=25.738 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=3.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16689.734 E(kin)=2215.679 temperature=126.329 | | Etotal =-18905.414 grad(E)=17.970 E(BOND)=1206.188 E(ANGL)=700.023 | | E(DIHE)=2841.441 E(IMPR)=159.152 E(VDW )=1501.557 E(ELEC)=-25405.424 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=84.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.995 E(kin)=29.933 temperature=1.707 | | Etotal =129.727 grad(E)=0.349 E(BOND)=32.021 E(ANGL)=28.207 | | E(DIHE)=6.165 E(IMPR)=7.543 E(VDW )=54.200 E(ELEC)=133.117 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=3.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16827.915 E(kin)=2196.801 temperature=125.253 | | Etotal =-19024.716 grad(E)=17.758 E(BOND)=1210.125 E(ANGL)=674.968 | | E(DIHE)=2836.557 E(IMPR)=151.796 E(VDW )=1517.428 E(ELEC)=-25498.326 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=76.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16808.943 E(kin)=2193.573 temperature=125.069 | | Etotal =-19002.516 grad(E)=17.738 E(BOND)=1202.525 E(ANGL)=689.007 | | E(DIHE)=2837.879 E(IMPR)=147.501 E(VDW )=1534.537 E(ELEC)=-25505.414 | | E(HARM)=0.000 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=83.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.655 E(kin)=13.434 temperature=0.766 | | Etotal =15.960 grad(E)=0.130 E(BOND)=22.772 E(ANGL)=11.978 | | E(DIHE)=4.521 E(IMPR)=5.840 E(VDW )=22.325 E(ELEC)=34.407 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=4.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16719.537 E(kin)=2210.153 temperature=126.014 | | Etotal =-18929.689 grad(E)=17.912 E(BOND)=1205.272 E(ANGL)=697.269 | | E(DIHE)=2840.551 E(IMPR)=156.239 E(VDW )=1509.802 E(ELEC)=-25430.421 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=83.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.249 E(kin)=28.438 temperature=1.621 | | Etotal =120.222 grad(E)=0.325 E(BOND)=30.019 E(ANGL)=25.600 | | E(DIHE)=6.000 E(IMPR)=8.755 E(VDW )=50.317 E(ELEC)=124.341 | | E(HARM)=0.000 E(CDIH)=1.372 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.01695 0.01616 -0.01170 ang. mom. [amu A/ps] : 43087.12484 102378.18475 203425.15417 kin. ener. [Kcal/mol] : 0.24090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17272.083 E(kin)=1731.271 temperature=98.710 | | Etotal =-19003.355 grad(E)=17.882 E(BOND)=1210.125 E(ANGL)=696.329 | | E(DIHE)=2836.557 E(IMPR)=151.796 E(VDW )=1517.428 E(ELEC)=-25498.326 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=76.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17681.046 E(kin)=1789.063 temperature=102.005 | | Etotal =-19470.109 grad(E)=16.202 E(BOND)=1110.627 E(ANGL)=619.448 | | E(DIHE)=2836.218 E(IMPR)=137.315 E(VDW )=1532.625 E(ELEC)=-25796.848 | | E(HARM)=0.000 E(CDIH)=6.439 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17523.307 E(kin)=1804.584 temperature=102.890 | | Etotal =-19327.891 grad(E)=16.540 E(BOND)=1124.931 E(ANGL)=625.119 | | E(DIHE)=2837.781 E(IMPR)=138.367 E(VDW )=1496.981 E(ELEC)=-25644.366 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=85.309 | | 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)=129.011 E(kin)=27.886 temperature=1.590 | | Etotal =111.365 grad(E)=0.361 E(BOND)=32.845 E(ANGL)=22.647 | | E(DIHE)=3.624 E(IMPR)=4.328 E(VDW )=24.037 E(ELEC)=105.746 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=3.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17784.843 E(kin)=1760.311 temperature=100.366 | | Etotal =-19545.154 grad(E)=15.856 E(BOND)=1133.449 E(ANGL)=570.355 | | E(DIHE)=2849.672 E(IMPR)=130.592 E(VDW )=1647.649 E(ELEC)=-25973.673 | | E(HARM)=0.000 E(CDIH)=9.318 E(NCS )=0.000 E(NOE )=87.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17743.749 E(kin)=1765.615 temperature=100.668 | | Etotal =-19509.364 grad(E)=16.079 E(BOND)=1100.435 E(ANGL)=599.472 | | E(DIHE)=2838.434 E(IMPR)=137.963 E(VDW )=1601.046 E(ELEC)=-25880.648 | | E(HARM)=0.000 E(CDIH)=8.748 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.243 E(kin)=15.702 temperature=0.895 | | Etotal =29.734 grad(E)=0.187 E(BOND)=29.767 E(ANGL)=14.025 | | E(DIHE)=4.443 E(IMPR)=3.950 E(VDW )=35.988 E(ELEC)=65.447 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=1.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17633.528 E(kin)=1785.099 temperature=101.779 | | Etotal =-19418.628 grad(E)=16.309 E(BOND)=1112.683 E(ANGL)=612.295 | | E(DIHE)=2838.108 E(IMPR)=138.165 E(VDW )=1549.013 E(ELEC)=-25762.507 | | E(HARM)=0.000 E(CDIH)=8.367 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.562 E(kin)=29.862 temperature=1.703 | | Etotal =121.968 grad(E)=0.368 E(BOND)=33.652 E(ANGL)=22.787 | | E(DIHE)=4.068 E(IMPR)=4.148 E(VDW )=60.364 E(ELEC)=147.276 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=2.974 | | 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 762471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17807.202 E(kin)=1757.530 temperature=100.207 | | Etotal =-19564.732 grad(E)=15.949 E(BOND)=1103.035 E(ANGL)=612.126 | | E(DIHE)=2832.512 E(IMPR)=137.979 E(VDW )=1586.195 E(ELEC)=-25924.637 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=81.090 | | 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)=-17796.231 E(kin)=1756.729 temperature=100.162 | | Etotal =-19552.960 grad(E)=15.982 E(BOND)=1094.984 E(ANGL)=586.368 | | E(DIHE)=2839.014 E(IMPR)=136.090 E(VDW )=1629.226 E(ELEC)=-25928.250 | | E(HARM)=0.000 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=82.228 | | 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)=7.030 E(kin)=10.877 temperature=0.620 | | Etotal =12.236 grad(E)=0.101 E(BOND)=30.506 E(ANGL)=11.822 | | E(DIHE)=4.105 E(IMPR)=3.154 E(VDW )=30.147 E(ELEC)=33.405 | | E(HARM)=0.000 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=3.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17687.763 E(kin)=1775.643 temperature=101.240 | | Etotal =-19463.405 grad(E)=16.200 E(BOND)=1106.783 E(ANGL)=603.653 | | E(DIHE)=2838.410 E(IMPR)=137.474 E(VDW )=1575.751 E(ELEC)=-25817.754 | | E(HARM)=0.000 E(CDIH)=8.037 E(NCS )=0.000 E(NOE )=84.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.824 E(kin)=28.509 temperature=1.625 | | Etotal =118.226 grad(E)=0.343 E(BOND)=33.686 E(ANGL)=23.284 | | E(DIHE)=4.102 E(IMPR)=3.968 E(VDW )=64.513 E(ELEC)=144.695 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=3.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17809.688 E(kin)=1741.724 temperature=99.306 | | Etotal =-19551.412 grad(E)=16.201 E(BOND)=1122.929 E(ANGL)=615.756 | | E(DIHE)=2839.914 E(IMPR)=139.103 E(VDW )=1591.377 E(ELEC)=-25955.268 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=88.375 | | 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)=-17798.607 E(kin)=1754.230 temperature=100.019 | | Etotal =-19552.837 grad(E)=15.980 E(BOND)=1097.203 E(ANGL)=595.719 | | E(DIHE)=2836.063 E(IMPR)=137.783 E(VDW )=1592.898 E(ELEC)=-25904.435 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=84.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.226 E(kin)=16.036 temperature=0.914 | | Etotal =18.269 grad(E)=0.129 E(BOND)=29.825 E(ANGL)=12.688 | | E(DIHE)=2.864 E(IMPR)=5.227 E(VDW )=13.396 E(ELEC)=41.604 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=4.533 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17715.474 E(kin)=1770.289 temperature=100.935 | | Etotal =-19485.763 grad(E)=16.145 E(BOND)=1104.388 E(ANGL)=601.669 | | E(DIHE)=2837.823 E(IMPR)=137.551 E(VDW )=1580.038 E(ELEC)=-25839.425 | | E(HARM)=0.000 E(CDIH)=7.949 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.182 E(kin)=27.565 temperature=1.572 | | Etotal =109.846 grad(E)=0.319 E(BOND)=33.025 E(ANGL)=21.416 | | E(DIHE)=3.963 E(IMPR)=4.319 E(VDW )=56.758 E(ELEC)=132.454 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=3.742 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.00063 0.01051 -0.02080 ang. mom. [amu A/ps] : 21627.21454 -5561.69389-160214.63269 kin. ener. [Kcal/mol] : 0.19113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18223.012 E(kin)=1328.401 temperature=75.740 | | Etotal =-19551.412 grad(E)=16.201 E(BOND)=1122.929 E(ANGL)=615.756 | | E(DIHE)=2839.914 E(IMPR)=139.103 E(VDW )=1591.377 E(ELEC)=-25955.268 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=88.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18670.000 E(kin)=1340.214 temperature=76.414 | | Etotal =-20010.214 grad(E)=14.085 E(BOND)=1031.985 E(ANGL)=520.221 | | E(DIHE)=2835.830 E(IMPR)=115.680 E(VDW )=1646.512 E(ELEC)=-26242.488 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=77.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18507.081 E(kin)=1369.677 temperature=78.093 | | Etotal =-19876.758 grad(E)=14.491 E(BOND)=1016.743 E(ANGL)=523.519 | | E(DIHE)=2839.312 E(IMPR)=121.078 E(VDW )=1595.178 E(ELEC)=-26064.169 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=85.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.980 E(kin)=32.590 temperature=1.858 | | Etotal =109.797 grad(E)=0.484 E(BOND)=22.702 E(ANGL)=25.285 | | E(DIHE)=2.020 E(IMPR)=5.839 E(VDW )=25.219 E(ELEC)=92.247 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=4.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18767.811 E(kin)=1324.147 temperature=75.497 | | Etotal =-20091.957 grad(E)=13.696 E(BOND)=1018.727 E(ANGL)=478.018 | | E(DIHE)=2833.679 E(IMPR)=109.974 E(VDW )=1719.893 E(ELEC)=-26344.647 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=85.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18729.701 E(kin)=1326.761 temperature=75.647 | | Etotal =-20056.462 grad(E)=13.914 E(BOND)=995.338 E(ANGL)=493.123 | | E(DIHE)=2832.656 E(IMPR)=113.443 E(VDW )=1683.888 E(ELEC)=-26263.809 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=82.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.670 E(kin)=13.309 temperature=0.759 | | Etotal =27.071 grad(E)=0.225 E(BOND)=17.663 E(ANGL)=15.345 | | E(DIHE)=4.453 E(IMPR)=4.279 E(VDW )=24.055 E(ELEC)=47.140 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=4.462 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18618.391 E(kin)=1348.219 temperature=76.870 | | Etotal =-19966.610 grad(E)=14.202 E(BOND)=1006.041 E(ANGL)=508.321 | | E(DIHE)=2835.984 E(IMPR)=117.261 E(VDW )=1639.533 E(ELEC)=-26163.989 | | E(HARM)=0.000 E(CDIH)=6.354 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.019 E(kin)=32.865 temperature=1.874 | | Etotal =120.281 grad(E)=0.475 E(BOND)=22.983 E(ANGL)=25.853 | | E(DIHE)=4.799 E(IMPR)=6.385 E(VDW )=50.742 E(ELEC)=123.814 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=4.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18767.676 E(kin)=1331.639 temperature=75.925 | | Etotal =-20099.315 grad(E)=13.540 E(BOND)=975.619 E(ANGL)=476.486 | | E(DIHE)=2839.487 E(IMPR)=114.444 E(VDW )=1690.554 E(ELEC)=-26286.490 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=83.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18770.177 E(kin)=1315.505 temperature=75.005 | | Etotal =-20085.681 grad(E)=13.811 E(BOND)=992.146 E(ANGL)=495.549 | | E(DIHE)=2834.268 E(IMPR)=112.762 E(VDW )=1708.720 E(ELEC)=-26320.008 | | E(HARM)=0.000 E(CDIH)=6.832 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.244 E(kin)=10.657 temperature=0.608 | | Etotal =11.000 grad(E)=0.182 E(BOND)=17.305 E(ANGL)=12.122 | | E(DIHE)=1.878 E(IMPR)=3.965 E(VDW )=14.028 E(ELEC)=24.460 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=3.041 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18668.986 E(kin)=1337.314 temperature=76.248 | | Etotal =-20006.301 grad(E)=14.072 E(BOND)=1001.409 E(ANGL)=504.063 | | E(DIHE)=2835.412 E(IMPR)=115.761 E(VDW )=1662.595 E(ELEC)=-26215.995 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=83.941 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.754 E(kin)=31.555 temperature=1.799 | | Etotal =113.296 grad(E)=0.442 E(BOND)=22.245 E(ANGL)=23.039 | | E(DIHE)=4.145 E(IMPR)=6.076 E(VDW )=53.346 E(ELEC)=125.812 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=4.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18764.974 E(kin)=1312.197 temperature=74.816 | | Etotal =-20077.171 grad(E)=13.879 E(BOND)=995.072 E(ANGL)=494.576 | | E(DIHE)=2830.571 E(IMPR)=108.481 E(VDW )=1763.979 E(ELEC)=-26358.552 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=81.665 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18758.245 E(kin)=1315.097 temperature=74.982 | | Etotal =-20073.342 grad(E)=13.831 E(BOND)=995.935 E(ANGL)=497.539 | | E(DIHE)=2835.620 E(IMPR)=108.704 E(VDW )=1718.843 E(ELEC)=-26321.614 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=84.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.221 E(kin)=7.281 temperature=0.415 | | Etotal =7.663 grad(E)=0.095 E(BOND)=14.236 E(ANGL)=11.702 | | E(DIHE)=2.539 E(IMPR)=3.403 E(VDW )=19.133 E(ELEC)=31.261 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=1.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18691.301 E(kin)=1331.760 temperature=75.932 | | Etotal =-20023.061 grad(E)=14.012 E(BOND)=1000.041 E(ANGL)=502.432 | | E(DIHE)=2835.464 E(IMPR)=113.997 E(VDW )=1676.657 E(ELEC)=-26242.400 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=83.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.069 E(kin)=29.199 temperature=1.665 | | Etotal =102.393 grad(E)=0.400 E(BOND)=20.674 E(ANGL)=20.984 | | E(DIHE)=3.809 E(IMPR)=6.319 E(VDW )=53.095 E(ELEC)=119.195 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=3.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.02088 -0.01197 -0.00476 ang. mom. [amu A/ps] : -29664.26750 -24541.07535 65856.06066 kin. ener. [Kcal/mol] : 0.21165 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19209.142 E(kin)=868.029 temperature=49.492 | | Etotal =-20077.171 grad(E)=13.879 E(BOND)=995.072 E(ANGL)=494.576 | | E(DIHE)=2830.571 E(IMPR)=108.481 E(VDW )=1763.979 E(ELEC)=-26358.552 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=81.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19652.309 E(kin)=901.854 temperature=51.420 | | Etotal =-20554.162 grad(E)=11.398 E(BOND)=889.524 E(ANGL)=393.443 | | E(DIHE)=2824.224 E(IMPR)=94.026 E(VDW )=1764.116 E(ELEC)=-26609.179 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=82.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19491.185 E(kin)=931.291 temperature=53.098 | | Etotal =-20422.475 grad(E)=11.848 E(BOND)=910.434 E(ANGL)=422.086 | | E(DIHE)=2826.383 E(IMPR)=93.875 E(VDW )=1736.163 E(ELEC)=-26500.519 | | E(HARM)=0.000 E(CDIH)=7.328 E(NCS )=0.000 E(NOE )=81.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.939 E(kin)=31.582 temperature=1.801 | | Etotal =110.893 grad(E)=0.514 E(BOND)=22.602 E(ANGL)=22.572 | | E(DIHE)=2.702 E(IMPR)=4.300 E(VDW )=15.201 E(ELEC)=77.492 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=2.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19717.488 E(kin)=876.173 temperature=49.956 | | Etotal =-20593.661 grad(E)=11.121 E(BOND)=913.881 E(ANGL)=394.118 | | E(DIHE)=2819.301 E(IMPR)=86.335 E(VDW )=1777.972 E(ELEC)=-26678.960 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=88.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19688.382 E(kin)=884.065 temperature=50.406 | | Etotal =-20572.448 grad(E)=11.254 E(BOND)=889.194 E(ANGL)=398.124 | | E(DIHE)=2818.703 E(IMPR)=92.112 E(VDW )=1781.013 E(ELEC)=-26641.090 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=83.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.085 E(kin)=11.713 temperature=0.668 | | Etotal =20.582 grad(E)=0.172 E(BOND)=15.560 E(ANGL)=8.980 | | E(DIHE)=1.832 E(IMPR)=3.542 E(VDW )=7.106 E(ELEC)=23.981 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=2.508 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19589.783 E(kin)=907.678 temperature=51.752 | | Etotal =-20497.461 grad(E)=11.551 E(BOND)=899.814 E(ANGL)=410.105 | | E(DIHE)=2822.543 E(IMPR)=92.994 E(VDW )=1758.588 E(ELEC)=-26570.805 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=82.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.803 E(kin)=33.539 temperature=1.912 | | Etotal =109.469 grad(E)=0.485 E(BOND)=22.119 E(ANGL)=20.943 | | E(DIHE)=4.481 E(IMPR)=4.037 E(VDW )=25.371 E(ELEC)=90.720 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=2.566 | | 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 768902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19704.973 E(kin)=888.464 temperature=50.657 | | Etotal =-20593.437 grad(E)=11.170 E(BOND)=894.883 E(ANGL)=406.715 | | E(DIHE)=2829.255 E(IMPR)=96.073 E(VDW )=1736.569 E(ELEC)=-26639.831 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=78.206 | | 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)=-19716.440 E(kin)=875.830 temperature=49.936 | | Etotal =-20592.270 grad(E)=11.173 E(BOND)=883.799 E(ANGL)=395.393 | | E(DIHE)=2823.705 E(IMPR)=91.681 E(VDW )=1757.105 E(ELEC)=-26629.543 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=80.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.930 E(kin)=9.260 temperature=0.528 | | Etotal =10.906 grad(E)=0.111 E(BOND)=14.832 E(ANGL)=7.867 | | E(DIHE)=5.273 E(IMPR)=3.011 E(VDW )=15.724 E(ELEC)=20.862 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=2.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19632.002 E(kin)=897.062 temperature=51.147 | | Etotal =-20529.064 grad(E)=11.425 E(BOND)=894.476 E(ANGL)=405.201 | | E(DIHE)=2822.931 E(IMPR)=92.556 E(VDW )=1758.094 E(ELEC)=-26590.384 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=81.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.422 E(kin)=31.685 temperature=1.807 | | Etotal =100.130 grad(E)=0.439 E(BOND)=21.366 E(ANGL)=19.004 | | E(DIHE)=4.791 E(IMPR)=3.777 E(VDW )=22.628 E(ELEC)=79.991 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=2.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19686.209 E(kin)=876.717 temperature=49.987 | | Etotal =-20562.926 grad(E)=11.497 E(BOND)=910.684 E(ANGL)=407.874 | | E(DIHE)=2830.998 E(IMPR)=90.684 E(VDW )=1776.631 E(ELEC)=-26667.678 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=83.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19697.659 E(kin)=874.714 temperature=49.873 | | Etotal =-20572.372 grad(E)=11.236 E(BOND)=886.579 E(ANGL)=400.772 | | E(DIHE)=2831.550 E(IMPR)=93.766 E(VDW )=1740.867 E(ELEC)=-26613.144 | | E(HARM)=0.000 E(CDIH)=5.426 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.203 E(kin)=7.370 temperature=0.420 | | Etotal =9.844 grad(E)=0.105 E(BOND)=14.671 E(ANGL)=7.535 | | E(DIHE)=2.494 E(IMPR)=3.441 E(VDW )=11.766 E(ELEC)=23.042 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=3.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19648.416 E(kin)=891.475 temperature=50.828 | | Etotal =-20539.891 grad(E)=11.378 E(BOND)=892.502 E(ANGL)=404.094 | | E(DIHE)=2825.085 E(IMPR)=92.859 E(VDW )=1753.787 E(ELEC)=-26596.074 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=81.785 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.011 E(kin)=29.328 temperature=1.672 | | Etotal =88.856 grad(E)=0.392 E(BOND)=20.196 E(ANGL)=16.992 | | E(DIHE)=5.718 E(IMPR)=3.733 E(VDW )=21.778 E(ELEC)=70.914 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=3.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : -0.01678 0.01057 0.00479 ang. mom. [amu A/ps] : 8393.75423 -20659.91655 -29527.55492 kin. ener. [Kcal/mol] : 0.14640 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20126.948 E(kin)=435.978 temperature=24.858 | | Etotal =-20562.926 grad(E)=11.497 E(BOND)=910.684 E(ANGL)=407.874 | | E(DIHE)=2830.998 E(IMPR)=90.684 E(VDW )=1776.631 E(ELEC)=-26667.678 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=83.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20581.876 E(kin)=456.099 temperature=26.005 | | Etotal =-21037.975 grad(E)=8.002 E(BOND)=796.676 E(ANGL)=318.656 | | E(DIHE)=2823.573 E(IMPR)=71.154 E(VDW )=1762.662 E(ELEC)=-26895.553 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=79.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20420.756 E(kin)=493.871 temperature=28.159 | | Etotal =-20914.627 grad(E)=8.683 E(BOND)=801.007 E(ANGL)=329.356 | | E(DIHE)=2827.708 E(IMPR)=74.454 E(VDW )=1729.361 E(ELEC)=-26763.662 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=82.071 | | 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)=138.495 E(kin)=33.209 temperature=1.893 | | Etotal =112.076 grad(E)=0.712 E(BOND)=23.667 E(ANGL)=19.943 | | E(DIHE)=1.856 E(IMPR)=4.475 E(VDW )=22.054 E(ELEC)=66.673 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=1.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20650.494 E(kin)=438.612 temperature=25.008 | | Etotal =-21089.107 grad(E)=7.606 E(BOND)=808.573 E(ANGL)=293.618 | | E(DIHE)=2818.986 E(IMPR)=69.221 E(VDW )=1856.469 E(ELEC)=-27025.121 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=83.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20624.355 E(kin)=446.334 temperature=25.448 | | Etotal =-21070.690 grad(E)=7.837 E(BOND)=782.516 E(ANGL)=305.522 | | E(DIHE)=2820.750 E(IMPR)=73.009 E(VDW )=1826.614 E(ELEC)=-26965.509 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=81.247 | | 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)=19.377 E(kin)=9.396 temperature=0.536 | | Etotal =18.482 grad(E)=0.254 E(BOND)=14.103 E(ANGL)=7.318 | | E(DIHE)=2.569 E(IMPR)=2.451 E(VDW )=28.133 E(ELEC)=39.359 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=2.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20522.556 E(kin)=470.103 temperature=26.803 | | Etotal =-20992.658 grad(E)=8.260 E(BOND)=791.761 E(ANGL)=317.439 | | E(DIHE)=2824.229 E(IMPR)=73.732 E(VDW )=1777.987 E(ELEC)=-26864.586 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=81.659 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.920 E(kin)=34.066 temperature=1.942 | | Etotal =111.983 grad(E)=0.682 E(BOND)=21.564 E(ANGL)=19.174 | | E(DIHE)=4.139 E(IMPR)=3.679 E(VDW )=54.804 E(ELEC)=114.816 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=2.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20648.345 E(kin)=444.348 temperature=25.335 | | Etotal =-21092.693 grad(E)=7.648 E(BOND)=790.761 E(ANGL)=297.622 | | E(DIHE)=2822.934 E(IMPR)=67.959 E(VDW )=1863.359 E(ELEC)=-27023.031 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=81.138 | | 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)=-20651.847 E(kin)=438.409 temperature=24.996 | | Etotal =-21090.256 grad(E)=7.727 E(BOND)=782.869 E(ANGL)=303.490 | | E(DIHE)=2816.986 E(IMPR)=70.076 E(VDW )=1860.847 E(ELEC)=-27010.685 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=80.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.594 E(kin)=6.273 temperature=0.358 | | Etotal =6.277 grad(E)=0.132 E(BOND)=12.759 E(ANGL)=4.573 | | E(DIHE)=2.690 E(IMPR)=1.910 E(VDW )=7.685 E(ELEC)=14.191 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=1.447 | | 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)=-20565.653 E(kin)=459.538 temperature=26.201 | | Etotal =-21025.191 grad(E)=8.082 E(BOND)=788.797 E(ANGL)=312.789 | | E(DIHE)=2821.815 E(IMPR)=72.513 E(VDW )=1805.607 E(ELEC)=-26913.286 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=81.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.932 E(kin)=31.780 temperature=1.812 | | Etotal =102.421 grad(E)=0.615 E(BOND)=19.541 E(ANGL)=17.185 | | E(DIHE)=5.049 E(IMPR)=3.634 E(VDW )=59.563 E(ELEC)=116.615 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=2.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20614.940 E(kin)=427.785 temperature=24.391 | | Etotal =-21042.726 grad(E)=8.130 E(BOND)=798.641 E(ANGL)=308.432 | | E(DIHE)=2817.852 E(IMPR)=70.502 E(VDW )=1850.904 E(ELEC)=-26978.278 | | E(HARM)=0.000 E(CDIH)=5.267 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20634.469 E(kin)=434.257 temperature=24.760 | | Etotal =-21068.727 grad(E)=7.799 E(BOND)=787.784 E(ANGL)=305.490 | | E(DIHE)=2819.316 E(IMPR)=68.545 E(VDW )=1848.876 E(ELEC)=-26985.051 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=80.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.220 E(kin)=4.887 temperature=0.279 | | Etotal =12.214 grad(E)=0.152 E(BOND)=12.868 E(ANGL)=5.398 | | E(DIHE)=2.125 E(IMPR)=1.468 E(VDW )=9.292 E(ELEC)=21.735 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=1.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20582.857 E(kin)=453.218 temperature=25.841 | | Etotal =-21036.075 grad(E)=8.011 E(BOND)=788.544 E(ANGL)=310.964 | | E(DIHE)=2821.190 E(IMPR)=71.521 E(VDW )=1816.425 E(ELEC)=-26931.227 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=81.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.352 E(kin)=29.720 temperature=1.695 | | Etotal =90.886 grad(E)=0.552 E(BOND)=18.110 E(ANGL)=15.452 | | E(DIHE)=4.628 E(IMPR)=3.660 E(VDW )=55.076 E(ELEC)=106.222 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=1.912 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85386 28.85530 -3.29010 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21042.726 grad(E)=8.130 E(BOND)=798.641 E(ANGL)=308.432 | | E(DIHE)=2817.852 E(IMPR)=70.502 E(VDW )=1850.904 E(ELEC)=-26978.278 | | E(HARM)=0.000 E(CDIH)=5.267 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21050.736 grad(E)=7.893 E(BOND)=794.994 E(ANGL)=305.145 | | E(DIHE)=2817.820 E(IMPR)=69.879 E(VDW )=1850.763 E(ELEC)=-26978.558 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=83.960 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21112.114 grad(E)=5.883 E(BOND)=766.368 E(ANGL)=280.813 | | E(DIHE)=2817.562 E(IMPR)=65.390 E(VDW )=1849.572 E(ELEC)=-26981.084 | | E(HARM)=0.000 E(CDIH)=5.241 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21181.368 grad(E)=4.289 E(BOND)=726.903 E(ANGL)=262.264 | | E(DIHE)=2817.173 E(IMPR)=63.316 E(VDW )=1847.080 E(ELEC)=-26987.876 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=84.222 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21204.542 grad(E)=6.540 E(BOND)=700.012 E(ANGL)=255.619 | | E(DIHE)=2816.841 E(IMPR)=74.972 E(VDW )=1845.414 E(ELEC)=-26986.946 | | E(HARM)=0.000 E(CDIH)=5.525 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21208.933 grad(E)=4.515 E(BOND)=705.608 E(ANGL)=256.969 | | E(DIHE)=2816.916 E(IMPR)=63.339 E(VDW )=1845.846 E(ELEC)=-26987.210 | | E(HARM)=0.000 E(CDIH)=5.525 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21242.423 grad(E)=2.295 E(BOND)=688.556 E(ANGL)=248.248 | | E(DIHE)=2816.966 E(IMPR)=55.399 E(VDW )=1844.178 E(ELEC)=-26984.972 | | E(HARM)=0.000 E(CDIH)=5.445 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21244.043 grad(E)=2.648 E(BOND)=687.268 E(ANGL)=247.166 | | E(DIHE)=2817.008 E(IMPR)=55.967 E(VDW )=1843.793 E(ELEC)=-26984.365 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=83.681 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21256.998 grad(E)=2.499 E(BOND)=682.380 E(ANGL)=242.733 | | E(DIHE)=2817.076 E(IMPR)=54.690 E(VDW )=1842.012 E(ELEC)=-26984.694 | | E(HARM)=0.000 E(CDIH)=5.420 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21257.067 grad(E)=2.687 E(BOND)=682.156 E(ANGL)=242.492 | | E(DIHE)=2817.085 E(IMPR)=55.257 E(VDW )=1841.879 E(ELEC)=-26984.720 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=83.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.626 grad(E)=2.707 E(BOND)=677.826 E(ANGL)=238.223 | | E(DIHE)=2817.075 E(IMPR)=55.701 E(VDW )=1839.338 E(ELEC)=-26987.204 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=82.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21270.649 grad(E)=2.820 E(BOND)=677.767 E(ANGL)=238.112 | | E(DIHE)=2817.077 E(IMPR)=56.069 E(VDW )=1839.235 E(ELEC)=-26987.311 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=82.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21288.085 grad(E)=1.783 E(BOND)=675.175 E(ANGL)=235.041 | | E(DIHE)=2817.125 E(IMPR)=52.448 E(VDW )=1836.397 E(ELEC)=-26992.132 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=82.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21289.610 grad(E)=2.223 E(BOND)=675.688 E(ANGL)=234.819 | | E(DIHE)=2817.176 E(IMPR)=53.671 E(VDW )=1835.397 E(ELEC)=-26994.031 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=82.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21303.689 grad(E)=2.045 E(BOND)=674.168 E(ANGL)=232.506 | | E(DIHE)=2817.001 E(IMPR)=53.511 E(VDW )=1832.717 E(ELEC)=-27000.795 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=81.930 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21304.247 grad(E)=2.483 E(BOND)=674.736 E(ANGL)=232.481 | | E(DIHE)=2816.974 E(IMPR)=54.727 E(VDW )=1832.138 E(ELEC)=-27002.427 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=81.850 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21318.601 grad(E)=2.733 E(BOND)=677.660 E(ANGL)=230.098 | | E(DIHE)=2817.075 E(IMPR)=54.264 E(VDW )=1828.543 E(ELEC)=-27013.002 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=81.421 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21318.606 grad(E)=2.681 E(BOND)=677.549 E(ANGL)=230.106 | | E(DIHE)=2817.072 E(IMPR)=54.103 E(VDW )=1828.603 E(ELEC)=-27012.805 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=81.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21335.375 grad(E)=2.129 E(BOND)=680.895 E(ANGL)=228.293 | | E(DIHE)=2816.854 E(IMPR)=52.845 E(VDW )=1825.170 E(ELEC)=-27025.928 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=81.015 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21335.860 grad(E)=2.500 E(BOND)=682.350 E(ANGL)=228.557 | | E(DIHE)=2816.825 E(IMPR)=53.895 E(VDW )=1824.590 E(ELEC)=-27028.560 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=80.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21344.393 grad(E)=3.865 E(BOND)=687.769 E(ANGL)=228.136 | | E(DIHE)=2816.609 E(IMPR)=59.137 E(VDW )=1821.674 E(ELEC)=-27043.603 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=80.587 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21346.342 grad(E)=2.594 E(BOND)=685.228 E(ANGL)=227.875 | | E(DIHE)=2816.663 E(IMPR)=54.486 E(VDW )=1822.436 E(ELEC)=-27039.082 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=80.685 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21357.211 grad(E)=1.696 E(BOND)=689.234 E(ANGL)=227.138 | | E(DIHE)=2816.759 E(IMPR)=52.923 E(VDW )=1820.389 E(ELEC)=-27049.206 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=80.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21357.226 grad(E)=1.758 E(BOND)=689.507 E(ANGL)=227.168 | | E(DIHE)=2816.764 E(IMPR)=53.070 E(VDW )=1820.323 E(ELEC)=-27049.594 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=80.501 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21363.782 grad(E)=1.334 E(BOND)=689.446 E(ANGL)=226.381 | | E(DIHE)=2816.758 E(IMPR)=51.858 E(VDW )=1819.255 E(ELEC)=-27053.039 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=80.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21364.488 grad(E)=1.767 E(BOND)=689.969 E(ANGL)=226.372 | | E(DIHE)=2816.765 E(IMPR)=52.600 E(VDW )=1818.822 E(ELEC)=-27054.596 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=80.538 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21370.504 grad(E)=2.468 E(BOND)=688.118 E(ANGL)=225.280 | | E(DIHE)=2816.808 E(IMPR)=53.946 E(VDW )=1817.552 E(ELEC)=-27058.049 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=80.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21370.687 grad(E)=2.090 E(BOND)=688.198 E(ANGL)=225.323 | | E(DIHE)=2816.798 E(IMPR)=53.026 E(VDW )=1817.715 E(ELEC)=-27057.545 | | E(HARM)=0.000 E(CDIH)=5.129 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21379.291 grad(E)=1.358 E(BOND)=685.361 E(ANGL)=224.618 | | E(DIHE)=2816.931 E(IMPR)=51.032 E(VDW )=1816.982 E(ELEC)=-27060.195 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=80.811 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21380.816 grad(E)=1.779 E(BOND)=684.608 E(ANGL)=224.882 | | E(DIHE)=2817.040 E(IMPR)=51.728 E(VDW )=1816.666 E(ELEC)=-27061.868 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=80.915 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21390.143 grad(E)=1.113 E(BOND)=680.437 E(ANGL)=224.963 | | E(DIHE)=2816.614 E(IMPR)=51.137 E(VDW )=1816.622 E(ELEC)=-27065.757 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=80.920 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21390.889 grad(E)=1.376 E(BOND)=679.976 E(ANGL)=225.594 | | E(DIHE)=2816.475 E(IMPR)=51.775 E(VDW )=1816.716 E(ELEC)=-27067.203 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=80.934 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21395.448 grad(E)=2.095 E(BOND)=678.245 E(ANGL)=224.832 | | E(DIHE)=2816.180 E(IMPR)=53.048 E(VDW )=1817.407 E(ELEC)=-27070.787 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=80.718 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21395.734 grad(E)=1.664 E(BOND)=678.265 E(ANGL)=224.796 | | E(DIHE)=2816.233 E(IMPR)=52.167 E(VDW )=1817.247 E(ELEC)=-27070.089 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=80.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21399.228 grad(E)=1.932 E(BOND)=677.871 E(ANGL)=224.263 | | E(DIHE)=2816.064 E(IMPR)=52.568 E(VDW )=1818.092 E(ELEC)=-27073.651 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=80.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21399.522 grad(E)=1.467 E(BOND)=677.779 E(ANGL)=224.268 | | E(DIHE)=2816.098 E(IMPR)=51.745 E(VDW )=1817.890 E(ELEC)=-27072.877 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=80.602 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21404.287 grad(E)=1.098 E(BOND)=677.082 E(ANGL)=223.689 | | E(DIHE)=2816.063 E(IMPR)=51.133 E(VDW )=1818.417 E(ELEC)=-27076.142 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=80.509 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21407.320 grad(E)=1.603 E(BOND)=677.525 E(ANGL)=223.841 | | E(DIHE)=2816.046 E(IMPR)=51.958 E(VDW )=1819.486 E(ELEC)=-27081.517 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=80.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21409.175 grad(E)=3.230 E(BOND)=679.634 E(ANGL)=224.063 | | E(DIHE)=2815.861 E(IMPR)=56.697 E(VDW )=1821.742 E(ELEC)=-27092.242 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=80.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21411.746 grad(E)=1.696 E(BOND)=678.218 E(ANGL)=223.585 | | E(DIHE)=2815.927 E(IMPR)=52.289 E(VDW )=1820.686 E(ELEC)=-27087.620 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=80.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21417.214 grad(E)=1.159 E(BOND)=680.029 E(ANGL)=223.212 | | E(DIHE)=2815.673 E(IMPR)=51.650 E(VDW )=1822.034 E(ELEC)=-27094.886 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=80.144 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21417.535 grad(E)=1.421 E(BOND)=680.951 E(ANGL)=223.336 | | E(DIHE)=2815.607 E(IMPR)=52.137 E(VDW )=1822.496 E(ELEC)=-27097.116 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=80.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21422.683 grad(E)=1.067 E(BOND)=682.888 E(ANGL)=221.825 | | E(DIHE)=2815.675 E(IMPR)=51.739 E(VDW )=1823.770 E(ELEC)=-27103.626 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=80.055 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21423.056 grad(E)=1.352 E(BOND)=683.955 E(ANGL)=221.551 | | E(DIHE)=2815.711 E(IMPR)=52.306 E(VDW )=1824.266 E(ELEC)=-27105.901 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=80.038 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21426.580 grad(E)=1.922 E(BOND)=685.903 E(ANGL)=219.903 | | E(DIHE)=2815.985 E(IMPR)=53.499 E(VDW )=1826.103 E(ELEC)=-27113.035 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=80.101 | | 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= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21426.917 grad(E)=1.451 E(BOND)=685.201 E(ANGL)=220.134 | | E(DIHE)=2815.917 E(IMPR)=52.534 E(VDW )=1825.655 E(ELEC)=-27111.414 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=80.084 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21430.374 grad(E)=1.411 E(BOND)=686.006 E(ANGL)=219.749 | | E(DIHE)=2816.144 E(IMPR)=52.093 E(VDW )=1827.270 E(ELEC)=-27116.726 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=80.208 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21430.412 grad(E)=1.271 E(BOND)=685.853 E(ANGL)=219.737 | | E(DIHE)=2816.120 E(IMPR)=51.909 E(VDW )=1827.108 E(ELEC)=-27116.224 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=80.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21433.463 grad(E)=1.155 E(BOND)=685.429 E(ANGL)=219.651 | | E(DIHE)=2816.136 E(IMPR)=51.417 E(VDW )=1828.341 E(ELEC)=-27119.569 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=80.260 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21433.515 grad(E)=1.314 E(BOND)=685.445 E(ANGL)=219.694 | | E(DIHE)=2816.140 E(IMPR)=51.594 E(VDW )=1828.533 E(ELEC)=-27120.065 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=80.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21436.882 grad(E)=1.077 E(BOND)=685.049 E(ANGL)=219.776 | | E(DIHE)=2815.903 E(IMPR)=51.125 E(VDW )=1829.973 E(ELEC)=-27123.947 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=80.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21436.906 grad(E)=1.170 E(BOND)=685.076 E(ANGL)=219.826 | | E(DIHE)=2815.883 E(IMPR)=51.250 E(VDW )=1830.113 E(ELEC)=-27124.305 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=80.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21440.606 grad(E)=0.934 E(BOND)=684.124 E(ANGL)=219.163 | | E(DIHE)=2815.868 E(IMPR)=50.690 E(VDW )=1831.243 E(ELEC)=-27126.920 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=80.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21441.210 grad(E)=1.320 E(BOND)=683.998 E(ANGL)=219.095 | | E(DIHE)=2815.873 E(IMPR)=51.095 E(VDW )=1831.975 E(ELEC)=-27128.476 | | E(HARM)=0.000 E(CDIH)=5.123 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21442.614 grad(E)=2.090 E(BOND)=682.794 E(ANGL)=218.655 | | E(DIHE)=2816.080 E(IMPR)=52.395 E(VDW )=1834.104 E(ELEC)=-27131.652 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=79.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21443.780 grad(E)=1.131 E(BOND)=683.000 E(ANGL)=218.638 | | E(DIHE)=2815.989 E(IMPR)=50.671 E(VDW )=1833.212 E(ELEC)=-27130.380 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=79.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21446.260 grad(E)=0.731 E(BOND)=681.893 E(ANGL)=218.225 | | E(DIHE)=2815.919 E(IMPR)=50.463 E(VDW )=1834.188 E(ELEC)=-27131.869 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=79.900 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21446.539 grad(E)=0.931 E(BOND)=681.636 E(ANGL)=218.181 | | E(DIHE)=2815.891 E(IMPR)=50.794 E(VDW )=1834.664 E(ELEC)=-27132.559 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=79.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21448.983 grad(E)=0.731 E(BOND)=681.212 E(ANGL)=218.024 | | E(DIHE)=2815.855 E(IMPR)=50.443 E(VDW )=1835.612 E(ELEC)=-27134.916 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=79.810 | | 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 =-21449.232 grad(E)=0.969 E(BOND)=681.246 E(ANGL)=218.106 | | E(DIHE)=2815.846 E(IMPR)=50.704 E(VDW )=1836.047 E(ELEC)=-27135.943 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=79.789 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21451.227 grad(E)=1.598 E(BOND)=681.802 E(ANGL)=217.987 | | E(DIHE)=2815.714 E(IMPR)=51.382 E(VDW )=1837.689 E(ELEC)=-27140.594 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=79.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21451.371 grad(E)=1.254 E(BOND)=681.577 E(ANGL)=217.935 | | E(DIHE)=2815.738 E(IMPR)=50.896 E(VDW )=1837.340 E(ELEC)=-27139.638 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=79.750 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21453.654 grad(E)=0.884 E(BOND)=682.335 E(ANGL)=217.947 | | E(DIHE)=2815.621 E(IMPR)=50.479 E(VDW )=1838.822 E(ELEC)=-27143.682 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=79.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21453.664 grad(E)=0.943 E(BOND)=682.421 E(ANGL)=217.969 | | E(DIHE)=2815.614 E(IMPR)=50.545 E(VDW )=1838.932 E(ELEC)=-27143.974 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=79.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21455.725 grad(E)=0.662 E(BOND)=682.366 E(ANGL)=217.819 | | E(DIHE)=2815.581 E(IMPR)=50.281 E(VDW )=1839.933 E(ELEC)=-27146.493 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=79.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21456.809 grad(E)=0.879 E(BOND)=682.956 E(ANGL)=218.085 | | E(DIHE)=2815.548 E(IMPR)=50.480 E(VDW )=1841.418 E(ELEC)=-27150.068 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=79.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-21458.004 grad(E)=1.729 E(BOND)=683.862 E(ANGL)=217.969 | | E(DIHE)=2815.550 E(IMPR)=51.636 E(VDW )=1844.090 E(ELEC)=-27155.833 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=79.617 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21458.555 grad(E)=1.061 E(BOND)=683.341 E(ANGL)=217.896 | | E(DIHE)=2815.545 E(IMPR)=50.585 E(VDW )=1843.109 E(ELEC)=-27153.762 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=79.636 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21460.561 grad(E)=0.785 E(BOND)=684.072 E(ANGL)=217.600 | | E(DIHE)=2815.632 E(IMPR)=50.232 E(VDW )=1844.897 E(ELEC)=-27157.689 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=79.577 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21460.606 grad(E)=0.903 E(BOND)=684.280 E(ANGL)=217.597 | | E(DIHE)=2815.649 E(IMPR)=50.331 E(VDW )=1845.217 E(ELEC)=-27158.373 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=79.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21462.601 grad(E)=0.734 E(BOND)=684.565 E(ANGL)=217.363 | | E(DIHE)=2815.589 E(IMPR)=50.339 E(VDW )=1846.688 E(ELEC)=-27161.748 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=79.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21462.868 grad(E)=1.014 E(BOND)=684.897 E(ANGL)=217.369 | | E(DIHE)=2815.563 E(IMPR)=50.771 E(VDW )=1847.483 E(ELEC)=-27163.512 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=79.451 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21464.742 grad(E)=1.069 E(BOND)=685.182 E(ANGL)=217.438 | | E(DIHE)=2815.832 E(IMPR)=50.544 E(VDW )=1849.667 E(ELEC)=-27167.795 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=79.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21464.799 grad(E)=0.900 E(BOND)=685.070 E(ANGL)=217.380 | | E(DIHE)=2815.791 E(IMPR)=50.380 E(VDW )=1849.338 E(ELEC)=-27167.169 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=79.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21466.635 grad(E)=0.784 E(BOND)=684.479 E(ANGL)=217.147 | | E(DIHE)=2815.858 E(IMPR)=50.234 E(VDW )=1850.774 E(ELEC)=-27169.416 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=79.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21466.716 grad(E)=0.959 E(BOND)=684.413 E(ANGL)=217.148 | | E(DIHE)=2815.879 E(IMPR)=50.422 E(VDW )=1851.158 E(ELEC)=-27169.998 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=79.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21468.144 grad(E)=1.240 E(BOND)=683.592 E(ANGL)=217.155 | | E(DIHE)=2815.647 E(IMPR)=50.752 E(VDW )=1853.137 E(ELEC)=-27172.578 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=79.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21468.243 grad(E)=0.968 E(BOND)=683.689 E(ANGL)=217.104 | | E(DIHE)=2815.693 E(IMPR)=50.430 E(VDW )=1852.725 E(ELEC)=-27172.054 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=79.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21469.942 grad(E)=0.697 E(BOND)=683.138 E(ANGL)=217.362 | | E(DIHE)=2815.521 E(IMPR)=50.088 E(VDW )=1854.329 E(ELEC)=-27174.509 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=79.002 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21469.964 grad(E)=0.776 E(BOND)=683.112 E(ANGL)=217.421 | | E(DIHE)=2815.501 E(IMPR)=50.160 E(VDW )=1854.538 E(ELEC)=-27174.819 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=78.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21471.534 grad(E)=0.528 E(BOND)=682.828 E(ANGL)=217.542 | | E(DIHE)=2815.490 E(IMPR)=49.963 E(VDW )=1855.782 E(ELEC)=-27177.235 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=79.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21471.869 grad(E)=0.716 E(BOND)=682.890 E(ANGL)=217.811 | | E(DIHE)=2815.488 E(IMPR)=50.126 E(VDW )=1856.705 E(ELEC)=-27178.975 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=79.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-21473.140 grad(E)=1.119 E(BOND)=682.777 E(ANGL)=217.546 | | E(DIHE)=2815.314 E(IMPR)=50.808 E(VDW )=1858.687 E(ELEC)=-27182.430 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=79.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21473.203 grad(E)=0.910 E(BOND)=682.733 E(ANGL)=217.552 | | E(DIHE)=2815.344 E(IMPR)=50.514 E(VDW )=1858.327 E(ELEC)=-27181.814 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=79.125 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21474.517 grad(E)=0.778 E(BOND)=682.818 E(ANGL)=217.174 | | E(DIHE)=2815.254 E(IMPR)=50.433 E(VDW )=1860.013 E(ELEC)=-27184.471 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=79.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21474.517 grad(E)=0.766 E(BOND)=682.813 E(ANGL)=217.177 | | E(DIHE)=2815.255 E(IMPR)=50.422 E(VDW )=1859.987 E(ELEC)=-27184.430 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=79.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.893 grad(E)=0.563 E(BOND)=682.936 E(ANGL)=216.861 | | E(DIHE)=2815.196 E(IMPR)=50.097 E(VDW )=1861.213 E(ELEC)=-27186.567 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=79.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21476.301 grad(E)=0.819 E(BOND)=683.283 E(ANGL)=216.733 | | E(DIHE)=2815.151 E(IMPR)=50.204 E(VDW )=1862.363 E(ELEC)=-27188.519 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=79.418 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21477.029 grad(E)=1.452 E(BOND)=684.692 E(ANGL)=216.650 | | E(DIHE)=2815.022 E(IMPR)=50.898 E(VDW )=1864.891 E(ELEC)=-27193.847 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=79.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21477.421 grad(E)=0.860 E(BOND)=684.062 E(ANGL)=216.606 | | E(DIHE)=2815.067 E(IMPR)=50.182 E(VDW )=1863.938 E(ELEC)=-27191.870 | | E(HARM)=0.000 E(CDIH)=5.066 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21478.697 grad(E)=0.611 E(BOND)=684.885 E(ANGL)=216.455 | | E(DIHE)=2815.017 E(IMPR)=50.075 E(VDW )=1865.592 E(ELEC)=-27195.340 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=79.629 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21478.722 grad(E)=0.695 E(BOND)=685.060 E(ANGL)=216.458 | | E(DIHE)=2815.010 E(IMPR)=50.160 E(VDW )=1865.863 E(ELEC)=-27195.899 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=79.645 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21479.980 grad(E)=0.494 E(BOND)=685.296 E(ANGL)=216.376 | | E(DIHE)=2814.925 E(IMPR)=49.919 E(VDW )=1867.143 E(ELEC)=-27198.270 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=79.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-21480.349 grad(E)=0.702 E(BOND)=685.766 E(ANGL)=216.452 | | E(DIHE)=2814.855 E(IMPR)=50.018 E(VDW )=1868.331 E(ELEC)=-27200.419 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=79.750 | | 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= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-21481.755 grad(E)=0.974 E(BOND)=685.716 E(ANGL)=215.839 | | E(DIHE)=2814.632 E(IMPR)=50.668 E(VDW )=1870.774 E(ELEC)=-27204.048 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=79.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21481.782 grad(E)=0.854 E(BOND)=685.674 E(ANGL)=215.880 | | E(DIHE)=2814.657 E(IMPR)=50.486 E(VDW )=1870.477 E(ELEC)=-27203.616 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=79.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21482.981 grad(E)=0.890 E(BOND)=685.670 E(ANGL)=215.504 | | E(DIHE)=2814.584 E(IMPR)=50.680 E(VDW )=1872.661 E(ELEC)=-27206.682 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=79.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21483.014 grad(E)=0.756 E(BOND)=685.633 E(ANGL)=215.530 | | E(DIHE)=2814.592 E(IMPR)=50.524 E(VDW )=1872.350 E(ELEC)=-27206.254 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=79.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21484.297 grad(E)=0.613 E(BOND)=685.525 E(ANGL)=215.506 | | E(DIHE)=2814.650 E(IMPR)=50.386 E(VDW )=1873.806 E(ELEC)=-27208.663 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=79.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21484.453 grad(E)=0.835 E(BOND)=685.591 E(ANGL)=215.579 | | E(DIHE)=2814.681 E(IMPR)=50.559 E(VDW )=1874.531 E(ELEC)=-27209.838 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=79.556 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21485.386 grad(E)=0.988 E(BOND)=685.492 E(ANGL)=215.909 | | E(DIHE)=2814.620 E(IMPR)=50.931 E(VDW )=1876.796 E(ELEC)=-27213.424 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=79.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21485.517 grad(E)=0.699 E(BOND)=685.454 E(ANGL)=215.779 | | E(DIHE)=2814.634 E(IMPR)=50.582 E(VDW )=1876.199 E(ELEC)=-27212.494 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=79.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21486.574 grad(E)=0.516 E(BOND)=685.028 E(ANGL)=215.821 | | E(DIHE)=2814.591 E(IMPR)=50.489 E(VDW )=1877.312 E(ELEC)=-27214.119 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=79.446 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21486.790 grad(E)=0.728 E(BOND)=684.886 E(ANGL)=215.949 | | E(DIHE)=2814.564 E(IMPR)=50.663 E(VDW )=1878.102 E(ELEC)=-27215.249 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=79.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21487.155 grad(E)=1.277 E(BOND)=684.501 E(ANGL)=215.985 | | E(DIHE)=2814.553 E(IMPR)=51.216 E(VDW )=1879.963 E(ELEC)=-27217.671 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=79.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21487.532 grad(E)=0.682 E(BOND)=684.592 E(ANGL)=215.920 | | E(DIHE)=2814.556 E(IMPR)=50.590 E(VDW )=1879.182 E(ELEC)=-27216.666 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=79.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21488.501 grad(E)=0.457 E(BOND)=684.345 E(ANGL)=215.711 | | E(DIHE)=2814.507 E(IMPR)=50.501 E(VDW )=1880.092 E(ELEC)=-27217.933 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=79.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21488.802 grad(E)=0.612 E(BOND)=684.308 E(ANGL)=215.647 | | E(DIHE)=2814.466 E(IMPR)=50.665 E(VDW )=1880.971 E(ELEC)=-27219.132 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=79.392 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21490.055 grad(E)=0.521 E(BOND)=684.310 E(ANGL)=215.823 | | E(DIHE)=2814.437 E(IMPR)=50.560 E(VDW )=1882.423 E(ELEC)=-27221.811 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=79.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21490.123 grad(E)=0.649 E(BOND)=684.399 E(ANGL)=215.932 | | E(DIHE)=2814.431 E(IMPR)=50.667 E(VDW )=1882.856 E(ELEC)=-27222.595 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=79.339 | | 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= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-21491.253 grad(E)=0.880 E(BOND)=684.790 E(ANGL)=216.497 | | E(DIHE)=2814.373 E(IMPR)=50.741 E(VDW )=1884.777 E(ELEC)=-27226.563 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=79.245 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21491.277 grad(E)=0.766 E(BOND)=684.699 E(ANGL)=216.400 | | E(DIHE)=2814.380 E(IMPR)=50.642 E(VDW )=1884.532 E(ELEC)=-27226.065 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=79.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21491.969 grad(E)=1.031 E(BOND)=685.298 E(ANGL)=216.748 | | E(DIHE)=2814.343 E(IMPR)=51.022 E(VDW )=1886.119 E(ELEC)=-27229.592 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=79.168 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21492.101 grad(E)=0.702 E(BOND)=685.079 E(ANGL)=216.614 | | E(DIHE)=2814.352 E(IMPR)=50.676 E(VDW )=1885.660 E(ELEC)=-27228.585 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=79.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21493.105 grad(E)=0.471 E(BOND)=685.320 E(ANGL)=216.439 | | E(DIHE)=2814.337 E(IMPR)=50.630 E(VDW )=1886.582 E(ELEC)=-27230.449 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=79.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21493.375 grad(E)=0.630 E(BOND)=685.708 E(ANGL)=216.410 | | E(DIHE)=2814.330 E(IMPR)=50.839 E(VDW )=1887.385 E(ELEC)=-27232.035 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=79.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21494.314 grad(E)=0.837 E(BOND)=685.975 E(ANGL)=216.185 | | E(DIHE)=2814.338 E(IMPR)=51.002 E(VDW )=1888.877 E(ELEC)=-27234.535 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=78.986 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21494.322 grad(E)=0.767 E(BOND)=685.935 E(ANGL)=216.193 | | E(DIHE)=2814.337 E(IMPR)=50.937 E(VDW )=1888.753 E(ELEC)=-27234.331 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=78.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21495.263 grad(E)=0.641 E(BOND)=686.240 E(ANGL)=216.161 | | E(DIHE)=2814.359 E(IMPR)=50.701 E(VDW )=1890.135 E(ELEC)=-27236.613 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=78.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21495.263 grad(E)=0.637 E(BOND)=686.236 E(ANGL)=216.160 | | E(DIHE)=2814.359 E(IMPR)=50.699 E(VDW )=1890.126 E(ELEC)=-27236.599 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=78.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21496.191 grad(E)=0.451 E(BOND)=686.326 E(ANGL)=216.268 | | E(DIHE)=2814.334 E(IMPR)=50.481 E(VDW )=1890.884 E(ELEC)=-27238.252 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=78.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21496.400 grad(E)=0.626 E(BOND)=686.517 E(ANGL)=216.441 | | E(DIHE)=2814.321 E(IMPR)=50.562 E(VDW )=1891.466 E(ELEC)=-27239.487 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=78.930 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21497.470 grad(E)=0.690 E(BOND)=686.408 E(ANGL)=216.656 | | E(DIHE)=2814.342 E(IMPR)=50.417 E(VDW )=1892.516 E(ELEC)=-27241.728 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=79.045 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21497.471 grad(E)=0.670 E(BOND)=686.403 E(ANGL)=216.645 | | E(DIHE)=2814.341 E(IMPR)=50.405 E(VDW )=1892.486 E(ELEC)=-27241.666 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=79.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21498.243 grad(E)=0.826 E(BOND)=685.841 E(ANGL)=216.414 | | E(DIHE)=2814.249 E(IMPR)=50.749 E(VDW )=1893.573 E(ELEC)=-27243.124 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=79.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21498.308 grad(E)=0.631 E(BOND)=685.917 E(ANGL)=216.434 | | E(DIHE)=2814.268 E(IMPR)=50.526 E(VDW )=1893.332 E(ELEC)=-27242.809 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=79.163 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21499.138 grad(E)=0.585 E(BOND)=685.364 E(ANGL)=216.103 | | E(DIHE)=2814.253 E(IMPR)=50.452 E(VDW )=1894.117 E(ELEC)=-27243.557 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=79.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21499.149 grad(E)=0.656 E(BOND)=685.316 E(ANGL)=216.076 | | E(DIHE)=2814.251 E(IMPR)=50.495 E(VDW )=1894.221 E(ELEC)=-27243.653 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=79.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21499.728 grad(E)=0.817 E(BOND)=685.021 E(ANGL)=215.861 | | E(DIHE)=2814.323 E(IMPR)=50.543 E(VDW )=1895.046 E(ELEC)=-27244.815 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=79.443 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-21499.790 grad(E)=0.605 E(BOND)=685.060 E(ANGL)=215.892 | | E(DIHE)=2814.305 E(IMPR)=50.389 E(VDW )=1894.847 E(ELEC)=-27244.541 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=79.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21500.601 grad(E)=0.409 E(BOND)=685.056 E(ANGL)=215.866 | | E(DIHE)=2814.309 E(IMPR)=50.294 E(VDW )=1895.303 E(ELEC)=-27245.800 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=79.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-21500.843 grad(E)=0.553 E(BOND)=685.232 E(ANGL)=215.958 | | E(DIHE)=2814.317 E(IMPR)=50.385 E(VDW )=1895.733 E(ELEC)=-27246.951 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=79.612 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21501.643 grad(E)=0.787 E(BOND)=685.123 E(ANGL)=215.991 | | E(DIHE)=2814.261 E(IMPR)=50.490 E(VDW )=1896.576 E(ELEC)=-27248.685 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=79.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21501.649 grad(E)=0.724 E(BOND)=685.116 E(ANGL)=215.978 | | E(DIHE)=2814.265 E(IMPR)=50.442 E(VDW )=1896.508 E(ELEC)=-27248.548 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=79.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21502.445 grad(E)=0.548 E(BOND)=685.200 E(ANGL)=216.073 | | E(DIHE)=2814.243 E(IMPR)=50.057 E(VDW )=1897.323 E(ELEC)=-27250.035 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=79.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21502.445 grad(E)=0.541 E(BOND)=685.197 E(ANGL)=216.070 | | E(DIHE)=2814.244 E(IMPR)=50.056 E(VDW )=1897.313 E(ELEC)=-27250.017 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=79.884 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21503.140 grad(E)=0.388 E(BOND)=685.328 E(ANGL)=215.781 | | E(DIHE)=2814.233 E(IMPR)=49.954 E(VDW )=1897.740 E(ELEC)=-27250.906 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=79.904 | | 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= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-21503.486 grad(E)=0.538 E(BOND)=685.728 E(ANGL)=215.523 | | E(DIHE)=2814.225 E(IMPR)=50.014 E(VDW )=1898.337 E(ELEC)=-27252.110 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=79.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-21504.157 grad(E)=0.887 E(BOND)=686.663 E(ANGL)=215.084 | | E(DIHE)=2814.255 E(IMPR)=50.427 E(VDW )=1899.317 E(ELEC)=-27254.701 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=79.920 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21504.250 grad(E)=0.644 E(BOND)=686.365 E(ANGL)=215.156 | | E(DIHE)=2814.245 E(IMPR)=50.164 E(VDW )=1899.059 E(ELEC)=-27254.034 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=79.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21504.798 grad(E)=0.781 E(BOND)=686.974 E(ANGL)=215.111 | | E(DIHE)=2814.242 E(IMPR)=50.421 E(VDW )=1899.715 E(ELEC)=-27256.025 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=79.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21504.845 grad(E)=0.592 E(BOND)=686.810 E(ANGL)=215.100 | | E(DIHE)=2814.241 E(IMPR)=50.251 E(VDW )=1899.568 E(ELEC)=-27255.588 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=79.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21505.532 grad(E)=0.392 E(BOND)=686.883 E(ANGL)=215.100 | | E(DIHE)=2814.235 E(IMPR)=50.150 E(VDW )=1899.992 E(ELEC)=-27256.628 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=79.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21505.656 grad(E)=0.513 E(BOND)=687.020 E(ANGL)=215.152 | | E(DIHE)=2814.233 E(IMPR)=50.242 E(VDW )=1900.269 E(ELEC)=-27257.289 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=79.928 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21506.412 grad(E)=0.487 E(BOND)=686.691 E(ANGL)=214.991 | | E(DIHE)=2814.287 E(IMPR)=50.206 E(VDW )=1900.750 E(ELEC)=-27258.080 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=79.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21506.456 grad(E)=0.615 E(BOND)=686.642 E(ANGL)=214.978 | | E(DIHE)=2814.305 E(IMPR)=50.283 E(VDW )=1900.901 E(ELEC)=-27258.320 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=79.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21506.955 grad(E)=0.791 E(BOND)=686.306 E(ANGL)=214.893 | | E(DIHE)=2814.352 E(IMPR)=50.421 E(VDW )=1901.540 E(ELEC)=-27259.316 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=80.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21507.037 grad(E)=0.549 E(BOND)=686.361 E(ANGL)=214.892 | | E(DIHE)=2814.338 E(IMPR)=50.232 E(VDW )=1901.362 E(ELEC)=-27259.045 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=80.021 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21507.679 grad(E)=0.384 E(BOND)=686.077 E(ANGL)=214.758 | | E(DIHE)=2814.392 E(IMPR)=50.208 E(VDW )=1901.697 E(ELEC)=-27259.667 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=80.055 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21507.808 grad(E)=0.520 E(BOND)=685.976 E(ANGL)=214.731 | | E(DIHE)=2814.432 E(IMPR)=50.326 E(VDW )=1901.935 E(ELEC)=-27260.093 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=80.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21508.377 grad(E)=0.665 E(BOND)=685.809 E(ANGL)=214.860 | | E(DIHE)=2814.296 E(IMPR)=50.704 E(VDW )=1902.300 E(ELEC)=-27261.219 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=80.094 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21508.397 grad(E)=0.555 E(BOND)=685.814 E(ANGL)=214.826 | | E(DIHE)=2814.317 E(IMPR)=50.575 E(VDW )=1902.241 E(ELEC)=-27261.043 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=80.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21508.996 grad(E)=0.513 E(BOND)=685.631 E(ANGL)=214.998 | | E(DIHE)=2814.301 E(IMPR)=50.530 E(VDW )=1902.474 E(ELEC)=-27261.747 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=80.068 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21508.997 grad(E)=0.521 E(BOND)=685.630 E(ANGL)=215.003 | | E(DIHE)=2814.301 E(IMPR)=50.535 E(VDW )=1902.478 E(ELEC)=-27261.759 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=80.068 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21509.514 grad(E)=0.591 E(BOND)=685.368 E(ANGL)=215.062 | | E(DIHE)=2814.373 E(IMPR)=50.496 E(VDW )=1902.660 E(ELEC)=-27262.230 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=80.025 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21509.514 grad(E)=0.575 E(BOND)=685.372 E(ANGL)=215.059 | | E(DIHE)=2814.371 E(IMPR)=50.487 E(VDW )=1902.655 E(ELEC)=-27262.217 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=80.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21510.098 grad(E)=0.444 E(BOND)=685.186 E(ANGL)=215.015 | | E(DIHE)=2814.382 E(IMPR)=50.493 E(VDW )=1902.824 E(ELEC)=-27262.700 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=79.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21510.108 grad(E)=0.501 E(BOND)=685.176 E(ANGL)=215.020 | | E(DIHE)=2814.384 E(IMPR)=50.538 E(VDW )=1902.851 E(ELEC)=-27262.771 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=79.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21510.730 grad(E)=0.353 E(BOND)=685.307 E(ANGL)=215.064 | | E(DIHE)=2814.348 E(IMPR)=50.463 E(VDW )=1902.920 E(ELEC)=-27263.476 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=79.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21510.827 grad(E)=0.474 E(BOND)=685.463 E(ANGL)=215.139 | | E(DIHE)=2814.330 E(IMPR)=50.540 E(VDW )=1902.966 E(ELEC)=-27263.880 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=79.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21511.363 grad(E)=0.655 E(BOND)=685.903 E(ANGL)=215.250 | | E(DIHE)=2814.257 E(IMPR)=50.610 E(VDW )=1903.074 E(ELEC)=-27264.934 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=79.746 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21511.376 grad(E)=0.566 E(BOND)=685.824 E(ANGL)=215.222 | | E(DIHE)=2814.267 E(IMPR)=50.554 E(VDW )=1903.058 E(ELEC)=-27264.795 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=79.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21511.874 grad(E)=0.521 E(BOND)=686.184 E(ANGL)=215.339 | | E(DIHE)=2814.229 E(IMPR)=50.529 E(VDW )=1903.147 E(ELEC)=-27265.680 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=79.656 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21511.878 grad(E)=0.474 E(BOND)=686.144 E(ANGL)=215.323 | | E(DIHE)=2814.232 E(IMPR)=50.501 E(VDW )=1903.138 E(ELEC)=-27265.605 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=79.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.408 grad(E)=0.329 E(BOND)=686.108 E(ANGL)=215.308 | | E(DIHE)=2814.240 E(IMPR)=50.437 E(VDW )=1903.158 E(ELEC)=-27265.993 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=79.609 | | 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= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.611 grad(E)=0.446 E(BOND)=686.206 E(ANGL)=215.385 | | E(DIHE)=2814.252 E(IMPR)=50.495 E(VDW )=1903.188 E(ELEC)=-27266.419 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=79.548 | | 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= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-21513.089 grad(E)=0.750 E(BOND)=686.129 E(ANGL)=215.486 | | E(DIHE)=2814.158 E(IMPR)=50.750 E(VDW )=1903.222 E(ELEC)=-27267.087 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=79.504 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21513.123 grad(E)=0.590 E(BOND)=686.113 E(ANGL)=215.444 | | E(DIHE)=2814.177 E(IMPR)=50.624 E(VDW )=1903.213 E(ELEC)=-27266.952 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=79.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21513.583 grad(E)=0.493 E(BOND)=686.090 E(ANGL)=215.705 | | E(DIHE)=2814.112 E(IMPR)=50.633 E(VDW )=1903.227 E(ELEC)=-27267.608 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=79.497 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21513.588 grad(E)=0.444 E(BOND)=686.082 E(ANGL)=215.674 | | E(DIHE)=2814.118 E(IMPR)=50.603 E(VDW )=1903.225 E(ELEC)=-27267.548 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=79.499 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21513.996 grad(E)=0.323 E(BOND)=685.874 E(ANGL)=215.790 | | E(DIHE)=2814.128 E(IMPR)=50.592 E(VDW )=1903.229 E(ELEC)=-27267.845 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=79.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.219 grad(E)=0.444 E(BOND)=685.693 E(ANGL)=216.042 | | E(DIHE)=2814.145 E(IMPR)=50.724 E(VDW )=1903.241 E(ELEC)=-27268.277 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=79.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-21514.746 grad(E)=0.572 E(BOND)=685.403 E(ANGL)=216.075 | | E(DIHE)=2814.212 E(IMPR)=50.797 E(VDW )=1903.219 E(ELEC)=-27268.681 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=79.502 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21514.761 grad(E)=0.487 E(BOND)=685.422 E(ANGL)=216.056 | | E(DIHE)=2814.202 E(IMPR)=50.738 E(VDW )=1903.221 E(ELEC)=-27268.625 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=79.499 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21515.132 grad(E)=0.663 E(BOND)=685.313 E(ANGL)=215.756 | | E(DIHE)=2814.217 E(IMPR)=50.915 E(VDW )=1903.204 E(ELEC)=-27268.821 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=79.546 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21515.173 grad(E)=0.492 E(BOND)=685.313 E(ANGL)=215.812 | | E(DIHE)=2814.213 E(IMPR)=50.790 E(VDW )=1903.206 E(ELEC)=-27268.775 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=79.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21515.657 grad(E)=0.371 E(BOND)=685.250 E(ANGL)=215.477 | | E(DIHE)=2814.159 E(IMPR)=50.838 E(VDW )=1903.240 E(ELEC)=-27268.946 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=79.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21515.672 grad(E)=0.436 E(BOND)=685.259 E(ANGL)=215.418 | | E(DIHE)=2814.148 E(IMPR)=50.896 E(VDW )=1903.248 E(ELEC)=-27268.982 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=79.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.146 grad(E)=0.408 E(BOND)=685.168 E(ANGL)=215.392 | | E(DIHE)=2814.268 E(IMPR)=50.761 E(VDW )=1903.324 E(ELEC)=-27269.427 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=79.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21516.167 grad(E)=0.501 E(BOND)=685.172 E(ANGL)=215.404 | | E(DIHE)=2814.300 E(IMPR)=50.778 E(VDW )=1903.346 E(ELEC)=-27269.542 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=79.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.511 grad(E)=0.592 E(BOND)=685.341 E(ANGL)=215.525 | | E(DIHE)=2814.403 E(IMPR)=50.754 E(VDW )=1903.463 E(ELEC)=-27270.387 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=79.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21516.547 grad(E)=0.441 E(BOND)=685.280 E(ANGL)=215.483 | | E(DIHE)=2814.379 E(IMPR)=50.683 E(VDW )=1903.434 E(ELEC)=-27270.191 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=79.666 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.932 grad(E)=0.363 E(BOND)=685.517 E(ANGL)=215.462 | | E(DIHE)=2814.364 E(IMPR)=50.699 E(VDW )=1903.433 E(ELEC)=-27270.782 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=79.656 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21516.969 grad(E)=0.480 E(BOND)=685.650 E(ANGL)=215.472 | | E(DIHE)=2814.358 E(IMPR)=50.774 E(VDW )=1903.434 E(ELEC)=-27271.030 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=79.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21517.352 grad(E)=0.448 E(BOND)=686.054 E(ANGL)=215.419 | | E(DIHE)=2814.404 E(IMPR)=50.661 E(VDW )=1903.377 E(ELEC)=-27271.599 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=79.612 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21517.356 grad(E)=0.410 E(BOND)=686.013 E(ANGL)=215.418 | | E(DIHE)=2814.400 E(IMPR)=50.649 E(VDW )=1903.381 E(ELEC)=-27271.552 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=79.616 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21517.775 grad(E)=0.289 E(BOND)=686.005 E(ANGL)=215.262 | | E(DIHE)=2814.444 E(IMPR)=50.616 E(VDW )=1903.299 E(ELEC)=-27271.687 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=79.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-21517.914 grad(E)=0.398 E(BOND)=686.096 E(ANGL)=215.168 | | E(DIHE)=2814.492 E(IMPR)=50.682 E(VDW )=1903.222 E(ELEC)=-27271.818 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=79.545 | | 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= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-21518.386 grad(E)=0.490 E(BOND)=686.282 E(ANGL)=215.076 | | E(DIHE)=2814.623 E(IMPR)=50.761 E(VDW )=1902.959 E(ELEC)=-27272.345 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=79.521 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21518.391 grad(E)=0.442 E(BOND)=686.251 E(ANGL)=215.076 | | E(DIHE)=2814.610 E(IMPR)=50.727 E(VDW )=1902.983 E(ELEC)=-27272.295 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=79.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21518.649 grad(E)=0.685 E(BOND)=686.557 E(ANGL)=215.051 | | E(DIHE)=2814.670 E(IMPR)=51.013 E(VDW )=1902.692 E(ELEC)=-27272.916 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=79.519 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21518.718 grad(E)=0.453 E(BOND)=686.433 E(ANGL)=215.040 | | E(DIHE)=2814.650 E(IMPR)=50.824 E(VDW )=1902.782 E(ELEC)=-27272.722 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=79.520 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.117 grad(E)=0.311 E(BOND)=686.561 E(ANGL)=215.032 | | E(DIHE)=2814.691 E(IMPR)=50.875 E(VDW )=1902.569 E(ELEC)=-27273.117 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=79.519 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21519.138 grad(E)=0.377 E(BOND)=686.622 E(ANGL)=215.045 | | E(DIHE)=2814.703 E(IMPR)=50.938 E(VDW )=1902.510 E(ELEC)=-27273.228 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=79.519 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.521 grad(E)=0.329 E(BOND)=686.333 E(ANGL)=214.977 | | E(DIHE)=2814.790 E(IMPR)=50.917 E(VDW )=1902.320 E(ELEC)=-27273.077 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=79.509 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21519.577 grad(E)=0.460 E(BOND)=686.223 E(ANGL)=214.973 | | E(DIHE)=2814.840 E(IMPR)=50.969 E(VDW )=1902.217 E(ELEC)=-27272.992 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=79.504 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.733 grad(E)=0.736 E(BOND)=685.855 E(ANGL)=214.873 | | E(DIHE)=2814.956 E(IMPR)=51.090 E(VDW )=1901.988 E(ELEC)=-27272.661 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=79.506 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21519.844 grad(E)=0.414 E(BOND)=685.976 E(ANGL)=214.897 | | E(DIHE)=2814.910 E(IMPR)=50.913 E(VDW )=1902.076 E(ELEC)=-27272.792 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=79.505 | | 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= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-21520.180 grad(E)=0.289 E(BOND)=685.812 E(ANGL)=214.768 | | E(DIHE)=2814.937 E(IMPR)=50.867 E(VDW )=1901.984 E(ELEC)=-27272.753 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=79.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.329 grad(E)=0.380 E(BOND)=685.710 E(ANGL)=214.670 | | E(DIHE)=2814.974 E(IMPR)=50.899 E(VDW )=1901.876 E(ELEC)=-27272.700 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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 | ------------------------------------------------------------------------------- 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= 2.790 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.690 E(NOE)= 23.807 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.790 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.690 E(NOE)= 23.807 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.790 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.690 E(NOE)= 23.807 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.790 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.690 E(NOE)= 23.807 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.944 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.234 E(NOE)= 2.748 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.390 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.250 E(NOE)= 3.120 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.202 E(NOE)= 2.034 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.256 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.266 E(NOE)= 3.537 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.790 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.690 E(NOE)= 23.807 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.931 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.131 E(NOE)= 0.854 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.936 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.949 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.149 E(NOE)= 1.107 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.999 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.139 E(NOE)= 0.970 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.936 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.136 E(NOE)= 0.923 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.978 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.118 E(NOE)= 0.695 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.944 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.234 E(NOE)= 2.748 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.962 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.121 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.417 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.177 E(NOE)= 1.573 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.599 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.149 E(NOE)= 1.111 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.390 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.250 E(NOE)= 3.120 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.237 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.622 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.430 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.867 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.167 E(NOE)= 1.389 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.202 E(NOE)= 2.034 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.702 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.152 E(NOE)= 1.148 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.876 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.116 E(NOE)= 0.668 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.282 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.112 E(NOE)= 0.633 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.804 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.104 E(NOE)= 0.545 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.521 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.256 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.266 E(NOE)= 3.537 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.288 ========== spectrum 1 restraint 271 ========== set-i-atoms 123 LEU HB2 set-j-atoms 123 LEU HG R= 2.881 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.171 E(NOE)= 1.457 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.660 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.120 E(NOE)= 0.714 ========== spectrum 1 restraint 409 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HD21 123 LEU HD22 123 LEU HD23 R= 3.811 NOE= 0.00 (- 0.00/+ 3.71) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.686 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.116 E(NOE)= 0.675 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.548 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.128 E(NOE)= 0.822 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.479 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.119 E(NOE)= 0.710 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.859 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.448 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.148 E(NOE)= 1.092 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.460 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.160 E(NOE)= 1.276 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.746 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.648 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.168 E(NOE)= 1.408 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.316 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.428 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.188 E(NOE)= 1.760 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.532 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.877 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.155 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.543 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.193 E(NOE)= 1.857 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.790 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.690 E(NOE)= 23.807 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.250 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.150 E(NOE)= 1.121 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 45 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 45 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 45.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.329195E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.646 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.645791 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 CA | 17 C ) 1.472 1.525 -0.053 0.696 250.000 ( 17 C | 18 N ) 1.270 1.329 -0.059 0.877 250.000 ( 80 N | 80 CA ) 1.404 1.458 -0.054 0.724 250.000 ( 97 N | 97 CA ) 1.406 1.458 -0.052 0.683 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187358E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 CD2 | 4 NE2 | 4 HE2 ) 120.002 125.505 -5.504 0.461 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.187 109.283 -5.096 0.396 50.000 ( 31 HN | 31 N | 31 CA ) 113.906 119.237 -5.331 0.433 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.452 109.283 -5.831 0.518 50.000 ( 38 HN | 38 N | 38 CA ) 113.929 119.237 -5.308 0.429 50.000 ( 38 CA | 38 CB | 38 HB1 ) 104.139 109.283 -5.144 0.403 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.964 108.724 -5.759 0.505 50.000 ( 38 HG2 | 38 CG | 38 CD ) 113.767 108.724 5.044 0.387 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.701 108.693 6.008 0.550 50.000 ( 46 CA | 46 CB | 46 HB ) 100.656 108.278 -7.621 0.885 50.000 ( 74 N | 74 CA | 74 HA ) 115.540 108.051 7.489 0.854 50.000 ( 74 CD | 74 CE | 74 HE1 ) 98.359 108.724 -10.365 1.636 50.000 ( 80 HN | 80 N | 80 CA ) 114.021 119.237 -5.216 0.414 50.000 ( 97 HN | 97 N | 97 CA ) 113.353 119.237 -5.884 0.527 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.791 109.283 -6.492 0.642 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.704 109.283 -7.579 0.875 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 120.139 125.190 -5.051 0.389 50.000 ( 123 CB | 123 CG | 123 HG ) 101.624 109.249 -7.625 0.885 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.018 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01768 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) -173.866 180.000 -6.134 1.146 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 173.776 180.000 6.224 1.180 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -171.609 180.000 -8.391 2.145 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.829 180.000 5.171 0.815 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.945 180.000 -6.055 1.117 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.663 180.000 -6.337 1.223 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 174.924 180.000 5.076 0.785 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 173.374 180.000 6.626 1.337 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.104 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.10442 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3924 atoms have been selected out of 5884 SELRPN: 3924 atoms have been selected out of 5884 SELRPN: 3924 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5884 SELRPN: 1960 atoms have been selected out of 5884 SELRPN: 1960 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 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 5884 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11772 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21661.171 grad(E)=2.483 E(BOND)=685.710 E(ANGL)=122.810 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1901.876 E(ELEC)=-27272.700 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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 773852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3552 ----------------------- | Etotal =8338.307 grad(E)=125.106 E(BOND)=9980.582 E(ANGL)=20653.679 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=2395.833 E(ELEC)=-27592.921 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-21661.253 grad(E)=2.486 E(BOND)=686.076 E(ANGL)=123.087 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1901.741 E(ELEC)=-27273.291 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21661.396 grad(E)=2.484 E(BOND)=686.136 E(ANGL)=123.009 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1901.577 E(ELEC)=-27273.252 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 5 ------ stepsize= 0.0011 ----------------------- | Etotal =-21661.589 grad(E)=2.493 E(BOND)=686.497 E(ANGL)=122.819 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1901.087 E(ELEC)=-27273.126 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21662.159 grad(E)=2.487 E(BOND)=686.399 E(ANGL)=122.747 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1900.465 E(ELEC)=-27272.905 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 7 ------ stepsize= 0.0014 ----------------------- | Etotal =-21662.695 grad(E)=2.485 E(BOND)=686.595 E(ANGL)=122.678 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1899.252 E(ELEC)=-27272.355 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 8 ------ stepsize= 0.0020 ----------------------- | Etotal =-21662.030 grad(E)=2.596 E(BOND)=686.664 E(ANGL)=124.924 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1898.631 E(ELEC)=-27273.383 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-21662.784 grad(E)=2.486 E(BOND)=686.557 E(ANGL)=123.055 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1899.087 E(ELEC)=-27272.618 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21662.935 grad(E)=2.484 E(BOND)=685.864 E(ANGL)=123.049 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1898.932 E(ELEC)=-27271.915 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 11 ------ stepsize= 0.0009 ----------------------- | Etotal =-21663.097 grad(E)=2.486 E(BOND)=684.264 E(ANGL)=123.077 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1898.551 E(ELEC)=-27270.123 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 12 ------ stepsize= 0.0013 ----------------------- | Etotal =-21663.583 grad(E)=2.486 E(BOND)=684.184 E(ANGL)=122.845 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1898.018 E(ELEC)=-27269.765 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 13 ------ stepsize= 0.0016 ----------------------- | Etotal =-21663.796 grad(E)=2.499 E(BOND)=684.305 E(ANGL)=122.634 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1897.427 E(ELEC)=-27269.296 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 14 ------ stepsize= 0.0009 ----------------------- | Etotal =-21663.599 grad(E)=2.549 E(BOND)=688.233 E(ANGL)=124.461 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1896.623 E(ELEC)=-27274.050 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-21664.103 grad(E)=2.488 E(BOND)=685.919 E(ANGL)=123.188 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1897.045 E(ELEC)=-27271.390 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21664.266 grad(E)=2.482 E(BOND)=686.019 E(ANGL)=122.931 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1896.914 E(ELEC)=-27271.264 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21664.282 grad(E)=2.482 E(BOND)=686.106 E(ANGL)=122.826 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1896.859 E(ELEC)=-27271.208 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21664.371 grad(E)=2.482 E(BOND)=686.041 E(ANGL)=122.819 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1896.765 E(ELEC)=-27271.130 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 19 ------ stepsize= 0.0049 ----------------------- | Etotal =-21664.829 grad(E)=2.500 E(BOND)=685.583 E(ANGL)=122.902 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1895.963 E(ELEC)=-27270.411 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 20 ------ stepsize= 0.0012 ----------------------- | Etotal =-21664.847 grad(E)=2.510 E(BOND)=685.506 E(ANGL)=122.963 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1895.778 E(ELEC)=-27270.228 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21665.360 grad(E)=2.486 E(BOND)=685.661 E(ANGL)=123.023 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1894.846 E(ELEC)=-27270.025 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21665.364 grad(E)=2.485 E(BOND)=685.634 E(ANGL)=122.994 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1894.919 E(ELEC)=-27270.044 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-21665.489 grad(E)=2.482 E(BOND)=685.505 E(ANGL)=122.830 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1894.809 E(ELEC)=-27269.766 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-21665.535 grad(E)=2.483 E(BOND)=685.441 E(ANGL)=122.661 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1894.695 E(ELEC)=-27269.467 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-21665.660 grad(E)=2.485 E(BOND)=686.473 E(ANGL)=123.364 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1894.546 E(ELEC)=-27271.178 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.666 grad(E)=2.488 E(BOND)=686.762 E(ANGL)=123.571 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1894.507 E(ELEC)=-27271.641 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-21665.867 grad(E)=2.484 E(BOND)=686.409 E(ANGL)=123.172 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1894.220 E(ELEC)=-27270.802 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-21665.944 grad(E)=2.486 E(BOND)=686.102 E(ANGL)=122.774 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1893.912 E(ELEC)=-27269.866 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0008 ----------------------- | Etotal =-21666.307 grad(E)=2.483 E(BOND)=685.616 E(ANGL)=122.534 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1893.476 E(ELEC)=-27269.066 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 30 ------ stepsize= 0.0016 ----------------------- | Etotal =-21666.615 grad(E)=2.486 E(BOND)=684.863 E(ANGL)=122.100 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1892.638 E(ELEC)=-27267.351 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 31 ------ stepsize= 0.0023 ----------------------- | Etotal =-21662.702 grad(E)=2.891 E(BOND)=695.654 E(ANGL)=133.451 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1891.674 E(ELEC)=-27284.615 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-21666.701 grad(E)=2.481 E(BOND)=686.099 E(ANGL)=123.125 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1892.500 E(ELEC)=-27269.560 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21666.755 grad(E)=2.481 E(BOND)=685.864 E(ANGL)=123.055 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1892.405 E(ELEC)=-27269.213 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-21666.829 grad(E)=2.484 E(BOND)=685.187 E(ANGL)=122.851 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1892.106 E(ELEC)=-27268.108 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-21667.062 grad(E)=2.483 E(BOND)=684.866 E(ANGL)=122.805 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1891.628 E(ELEC)=-27267.496 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 36 ------ stepsize= 0.0026 ----------------------- | Etotal =-21667.552 grad(E)=2.497 E(BOND)=683.697 E(ANGL)=122.723 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1889.494 E(ELEC)=-27264.600 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-21667.148 grad(E)=2.560 E(BOND)=685.648 E(ANGL)=124.476 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1887.237 E(ELEC)=-27265.643 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-21667.836 grad(E)=2.485 E(BOND)=684.312 E(ANGL)=123.152 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1888.579 E(ELEC)=-27265.014 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21667.970 grad(E)=2.481 E(BOND)=684.535 E(ANGL)=122.905 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1888.368 E(ELEC)=-27264.912 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.987 grad(E)=2.482 E(BOND)=684.687 E(ANGL)=122.790 | | E(DIHE)=2814.974 E(IMPR)=1.917 E(VDW )=1888.261 E(ELEC)=-27264.860 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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 | ------------------------------------------------------------------------------- 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 5884 X-PLOR> vector do (refx=x) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17652 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14962 exclusions, 5043 interactions(1-4) and 9919 GB exclusions NBONDS: found 773737 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 =-23919.966 grad(E)=2.308 E(BOND)=684.687 E(ANGL)=122.790 | | E(DIHE)=562.995 E(IMPR)=1.917 E(VDW )=1888.261 E(ELEC)=-27264.860 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=79.543 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23929.104 grad(E)=1.953 E(BOND)=681.294 E(ANGL)=123.345 | | E(DIHE)=563.239 E(IMPR)=2.011 E(VDW )=1886.753 E(ELEC)=-27268.947 | | E(HARM)=0.010 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=79.301 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23949.383 grad(E)=2.324 E(BOND)=679.760 E(ANGL)=131.870 | | E(DIHE)=564.548 E(IMPR)=2.628 E(VDW )=1879.828 E(ELEC)=-27288.622 | | E(HARM)=0.341 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=78.168 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23978.394 grad(E)=1.831 E(BOND)=673.704 E(ANGL)=149.332 | | E(DIHE)=564.772 E(IMPR)=4.446 E(VDW )=1871.304 E(ELEC)=-27318.353 | | E(HARM)=1.512 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=71.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23978.394 grad(E)=1.826 E(BOND)=673.668 E(ANGL)=149.272 | | E(DIHE)=564.772 E(IMPR)=4.440 E(VDW )=1871.323 E(ELEC)=-27318.277 | | E(HARM)=1.508 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=71.681 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24002.801 grad(E)=1.499 E(BOND)=670.401 E(ANGL)=155.246 | | E(DIHE)=565.846 E(IMPR)=6.680 E(VDW )=1860.484 E(ELEC)=-27334.117 | | E(HARM)=2.837 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=67.287 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24007.118 grad(E)=2.131 E(BOND)=674.655 E(ANGL)=161.883 | | E(DIHE)=566.623 E(IMPR)=8.523 E(VDW )=1854.094 E(ELEC)=-27344.302 | | E(HARM)=4.070 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=64.653 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24019.210 grad(E)=2.438 E(BOND)=678.790 E(ANGL)=174.497 | | E(DIHE)=567.871 E(IMPR)=14.584 E(VDW )=1836.811 E(ELEC)=-27365.903 | | E(HARM)=8.343 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=60.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24025.601 grad(E)=1.401 E(BOND)=669.990 E(ANGL)=168.367 | | E(DIHE)=567.382 E(IMPR)=12.122 E(VDW )=1842.740 E(ELEC)=-27358.037 | | E(HARM)=6.524 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=61.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24036.881 grad(E)=1.077 E(BOND)=668.902 E(ANGL)=166.134 | | E(DIHE)=567.526 E(IMPR)=13.444 E(VDW )=1839.508 E(ELEC)=-27363.288 | | E(HARM)=7.422 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=61.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24039.231 grad(E)=1.510 E(BOND)=671.621 E(ANGL)=165.795 | | E(DIHE)=567.644 E(IMPR)=14.458 E(VDW )=1837.370 E(ELEC)=-27366.992 | | E(HARM)=8.170 E(CDIH)=2.194 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24048.983 grad(E)=1.550 E(BOND)=671.816 E(ANGL)=164.566 | | E(DIHE)=568.223 E(IMPR)=17.190 E(VDW )=1835.409 E(ELEC)=-27378.105 | | E(HARM)=10.303 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=59.426 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24049.812 grad(E)=1.174 E(BOND)=669.783 E(ANGL)=164.173 | | E(DIHE)=568.089 E(IMPR)=16.553 E(VDW )=1835.766 E(ELEC)=-27375.664 | | E(HARM)=9.775 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=59.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24058.840 grad(E)=0.935 E(BOND)=668.012 E(ANGL)=164.128 | | E(DIHE)=568.108 E(IMPR)=17.935 E(VDW )=1836.120 E(ELEC)=-27385.590 | | E(HARM)=11.033 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=59.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-24060.632 grad(E)=1.342 E(BOND)=669.512 E(ANGL)=165.100 | | E(DIHE)=568.136 E(IMPR)=18.947 E(VDW )=1836.517 E(ELEC)=-27392.410 | | E(HARM)=12.021 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=59.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24068.973 grad(E)=1.354 E(BOND)=667.639 E(ANGL)=166.427 | | E(DIHE)=568.472 E(IMPR)=21.474 E(VDW )=1838.897 E(ELEC)=-27408.721 | | E(HARM)=14.880 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=59.614 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24069.432 grad(E)=1.079 E(BOND)=666.611 E(ANGL)=165.784 | | E(DIHE)=568.404 E(IMPR)=20.981 E(VDW )=1838.393 E(ELEC)=-27405.688 | | E(HARM)=14.296 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=59.546 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24076.922 grad(E)=0.871 E(BOND)=665.122 E(ANGL)=165.144 | | E(DIHE)=568.596 E(IMPR)=22.172 E(VDW )=1838.609 E(ELEC)=-27413.979 | | E(HARM)=15.971 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=59.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24077.802 grad(E)=1.171 E(BOND)=666.157 E(ANGL)=165.421 | | E(DIHE)=568.695 E(IMPR)=22.776 E(VDW )=1838.792 E(ELEC)=-27417.959 | | E(HARM)=16.854 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=59.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24084.609 grad(E)=1.243 E(BOND)=668.629 E(ANGL)=168.248 | | E(DIHE)=569.007 E(IMPR)=24.777 E(VDW )=1836.562 E(ELEC)=-27432.781 | | E(HARM)=19.988 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=59.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24084.843 grad(E)=1.044 E(BOND)=667.380 E(ANGL)=167.557 | | E(DIHE)=568.955 E(IMPR)=24.453 E(VDW )=1836.875 E(ELEC)=-27430.490 | | E(HARM)=19.469 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=59.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24092.151 grad(E)=0.829 E(BOND)=665.440 E(ANGL)=169.711 | | E(DIHE)=569.287 E(IMPR)=25.721 E(VDW )=1833.671 E(ELEC)=-27438.551 | | E(HARM)=21.778 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=58.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24092.910 grad(E)=1.092 E(BOND)=665.962 E(ANGL)=171.215 | | E(DIHE)=569.438 E(IMPR)=26.311 E(VDW )=1832.349 E(ELEC)=-27442.095 | | E(HARM)=22.879 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=58.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24099.957 grad(E)=1.153 E(BOND)=664.427 E(ANGL)=174.652 | | E(DIHE)=569.938 E(IMPR)=27.648 E(VDW )=1826.551 E(ELEC)=-27450.310 | | E(HARM)=26.346 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=58.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24100.049 grad(E)=1.038 E(BOND)=664.051 E(ANGL)=174.135 | | E(DIHE)=569.885 E(IMPR)=27.502 E(VDW )=1827.115 E(ELEC)=-27449.469 | | E(HARM)=25.965 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=58.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24105.715 grad(E)=1.051 E(BOND)=663.935 E(ANGL)=175.892 | | E(DIHE)=570.508 E(IMPR)=28.295 E(VDW )=1822.922 E(ELEC)=-27456.063 | | E(HARM)=28.761 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=58.454 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24105.810 grad(E)=0.929 E(BOND)=663.481 E(ANGL)=175.554 | | E(DIHE)=570.435 E(IMPR)=28.198 E(VDW )=1823.377 E(ELEC)=-27455.313 | | E(HARM)=28.423 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=58.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24111.150 grad(E)=0.746 E(BOND)=661.899 E(ANGL)=177.398 | | E(DIHE)=570.940 E(IMPR)=28.795 E(VDW )=1821.625 E(ELEC)=-27461.905 | | E(HARM)=30.452 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=58.259 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24111.271 grad(E)=0.857 E(BOND)=662.142 E(ANGL)=177.889 | | E(DIHE)=571.030 E(IMPR)=28.908 E(VDW )=1821.341 E(ELEC)=-27463.054 | | E(HARM)=30.829 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=58.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24115.245 grad(E)=0.956 E(BOND)=662.125 E(ANGL)=179.255 | | E(DIHE)=571.392 E(IMPR)=29.426 E(VDW )=1820.806 E(ELEC)=-27470.788 | | E(HARM)=32.716 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=58.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24115.301 grad(E)=0.856 E(BOND)=661.808 E(ANGL)=179.013 | | E(DIHE)=571.352 E(IMPR)=29.366 E(VDW )=1820.853 E(ELEC)=-27469.970 | | E(HARM)=32.506 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=58.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24119.388 grad(E)=0.748 E(BOND)=662.564 E(ANGL)=178.287 | | E(DIHE)=571.774 E(IMPR)=29.482 E(VDW )=1820.969 E(ELEC)=-27476.251 | | E(HARM)=33.948 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=57.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24119.396 grad(E)=0.778 E(BOND)=662.702 E(ANGL)=178.298 | | E(DIHE)=571.794 E(IMPR)=29.490 E(VDW )=1820.979 E(ELEC)=-27476.546 | | E(HARM)=34.022 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=57.966 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24122.611 grad(E)=0.814 E(BOND)=663.154 E(ANGL)=177.650 | | E(DIHE)=572.195 E(IMPR)=29.498 E(VDW )=1821.153 E(ELEC)=-27480.999 | | E(HARM)=35.094 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=57.881 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24122.625 grad(E)=0.764 E(BOND)=662.986 E(ANGL)=177.650 | | E(DIHE)=572.169 E(IMPR)=29.495 E(VDW )=1821.137 E(ELEC)=-27480.719 | | E(HARM)=35.022 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=57.885 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24125.976 grad(E)=0.653 E(BOND)=661.771 E(ANGL)=178.317 | | E(DIHE)=572.351 E(IMPR)=29.616 E(VDW )=1821.158 E(ELEC)=-27484.278 | | E(HARM)=35.996 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=57.463 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24125.983 grad(E)=0.682 E(BOND)=661.814 E(ANGL)=178.382 | | E(DIHE)=572.360 E(IMPR)=29.624 E(VDW )=1821.163 E(ELEC)=-27484.447 | | E(HARM)=36.046 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=57.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24128.831 grad(E)=0.642 E(BOND)=660.792 E(ANGL)=178.025 | | E(DIHE)=572.678 E(IMPR)=29.841 E(VDW )=1820.579 E(ELEC)=-27486.346 | | E(HARM)=36.811 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=57.061 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24128.861 grad(E)=0.706 E(BOND)=660.865 E(ANGL)=178.044 | | E(DIHE)=572.715 E(IMPR)=29.869 E(VDW )=1820.520 E(ELEC)=-27486.561 | | E(HARM)=36.905 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=57.020 | | 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 773739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24131.491 grad(E)=0.676 E(BOND)=660.491 E(ANGL)=177.588 | | E(DIHE)=573.014 E(IMPR)=30.074 E(VDW )=1819.258 E(ELEC)=-27488.066 | | E(HARM)=37.636 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=56.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24169.127 grad(E)=0.750 E(BOND)=660.491 E(ANGL)=177.588 | | E(DIHE)=573.014 E(IMPR)=30.074 E(VDW )=1819.258 E(ELEC)=-27488.066 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=56.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-24167.455 grad(E)=1.774 E(BOND)=663.474 E(ANGL)=182.928 | | E(DIHE)=573.454 E(IMPR)=31.225 E(VDW )=1817.547 E(ELEC)=-27495.409 | | E(HARM)=0.080 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=56.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24171.238 grad(E)=0.642 E(BOND)=659.695 E(ANGL)=179.437 | | E(DIHE)=573.194 E(IMPR)=30.550 E(VDW )=1818.517 E(ELEC)=-27491.163 | | E(HARM)=0.014 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=56.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24173.430 grad(E)=0.455 E(BOND)=659.439 E(ANGL)=181.787 | | E(DIHE)=573.334 E(IMPR)=31.325 E(VDW )=1817.687 E(ELEC)=-27495.329 | | E(HARM)=0.054 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=56.667 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24173.901 grad(E)=0.625 E(BOND)=659.901 E(ANGL)=183.782 | | E(DIHE)=573.438 E(IMPR)=31.899 E(VDW )=1817.108 E(ELEC)=-27498.348 | | E(HARM)=0.104 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=56.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24176.679 grad(E)=0.649 E(BOND)=659.870 E(ANGL)=188.157 | | E(DIHE)=573.797 E(IMPR)=33.717 E(VDW )=1814.766 E(ELEC)=-27505.129 | | E(HARM)=0.303 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=56.049 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24176.706 grad(E)=0.714 E(BOND)=660.023 E(ANGL)=188.704 | | E(DIHE)=573.837 E(IMPR)=33.921 E(VDW )=1814.519 E(ELEC)=-27505.872 | | E(HARM)=0.333 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=55.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24179.540 grad(E)=0.636 E(BOND)=658.891 E(ANGL)=194.260 | | E(DIHE)=574.325 E(IMPR)=36.212 E(VDW )=1811.079 E(ELEC)=-27512.696 | | E(HARM)=0.749 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=55.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-24179.540 grad(E)=0.638 E(BOND)=658.893 E(ANGL)=194.280 | | E(DIHE)=574.327 E(IMPR)=36.219 E(VDW )=1811.068 E(ELEC)=-27512.717 | | E(HARM)=0.751 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=55.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24181.972 grad(E)=0.559 E(BOND)=658.686 E(ANGL)=197.464 | | E(DIHE)=574.647 E(IMPR)=38.038 E(VDW )=1808.756 E(ELEC)=-27517.683 | | E(HARM)=1.221 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=55.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24181.989 grad(E)=0.607 E(BOND)=658.786 E(ANGL)=197.791 | | E(DIHE)=574.677 E(IMPR)=38.207 E(VDW )=1808.553 E(ELEC)=-27518.134 | | E(HARM)=1.272 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=55.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24184.056 grad(E)=0.632 E(BOND)=658.927 E(ANGL)=199.869 | | E(DIHE)=575.018 E(IMPR)=39.894 E(VDW )=1807.193 E(ELEC)=-27523.155 | | E(HARM)=1.893 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=54.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24184.065 grad(E)=0.592 E(BOND)=658.839 E(ANGL)=199.710 | | E(DIHE)=574.996 E(IMPR)=39.787 E(VDW )=1807.274 E(ELEC)=-27522.841 | | E(HARM)=1.849 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=54.822 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24186.280 grad(E)=0.534 E(BOND)=658.607 E(ANGL)=201.455 | | E(DIHE)=575.303 E(IMPR)=41.118 E(VDW )=1807.001 E(ELEC)=-27528.549 | | E(HARM)=2.531 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=54.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24186.314 grad(E)=0.602 E(BOND)=658.724 E(ANGL)=201.761 | | E(DIHE)=575.347 E(IMPR)=41.306 E(VDW )=1806.973 E(ELEC)=-27529.342 | | E(HARM)=2.638 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=54.642 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24188.471 grad(E)=0.638 E(BOND)=658.932 E(ANGL)=203.479 | | E(DIHE)=575.549 E(IMPR)=42.540 E(VDW )=1807.876 E(ELEC)=-27536.793 | | E(HARM)=3.601 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=54.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24188.474 grad(E)=0.613 E(BOND)=658.872 E(ANGL)=203.396 | | E(DIHE)=575.541 E(IMPR)=42.491 E(VDW )=1807.838 E(ELEC)=-27536.507 | | E(HARM)=3.560 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=54.604 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24190.994 grad(E)=0.519 E(BOND)=659.241 E(ANGL)=203.401 | | E(DIHE)=575.894 E(IMPR)=43.360 E(VDW )=1809.073 E(ELEC)=-27542.754 | | E(HARM)=4.628 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=54.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24191.065 grad(E)=0.610 E(BOND)=659.571 E(ANGL)=203.496 | | E(DIHE)=575.966 E(IMPR)=43.537 E(VDW )=1809.335 E(ELEC)=-27543.999 | | E(HARM)=4.865 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=54.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24193.208 grad(E)=0.718 E(BOND)=660.733 E(ANGL)=203.919 | | E(DIHE)=576.352 E(IMPR)=44.176 E(VDW )=1810.044 E(ELEC)=-27550.723 | | E(HARM)=6.375 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=54.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24193.267 grad(E)=0.613 E(BOND)=660.331 E(ANGL)=203.797 | | E(DIHE)=576.297 E(IMPR)=44.083 E(VDW )=1809.935 E(ELEC)=-27549.777 | | E(HARM)=6.144 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=54.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24196.251 grad(E)=0.532 E(BOND)=659.712 E(ANGL)=203.894 | | E(DIHE)=576.621 E(IMPR)=44.460 E(VDW )=1809.586 E(ELEC)=-27554.408 | | E(HARM)=7.586 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=54.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-24196.671 grad(E)=0.750 E(BOND)=660.043 E(ANGL)=204.210 | | E(DIHE)=576.801 E(IMPR)=44.683 E(VDW )=1809.442 E(ELEC)=-27556.934 | | E(HARM)=8.467 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=54.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24199.956 grad(E)=0.715 E(BOND)=660.326 E(ANGL)=205.959 | | E(DIHE)=577.667 E(IMPR)=45.222 E(VDW )=1807.647 E(ELEC)=-27564.343 | | E(HARM)=11.272 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=54.888 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24199.960 grad(E)=0.690 E(BOND)=660.254 E(ANGL)=205.874 | | E(DIHE)=577.636 E(IMPR)=45.202 E(VDW )=1807.704 E(ELEC)=-27564.087 | | E(HARM)=11.166 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=54.885 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24202.148 grad(E)=0.697 E(BOND)=659.884 E(ANGL)=207.686 | | E(DIHE)=578.129 E(IMPR)=45.720 E(VDW )=1805.476 E(ELEC)=-27569.143 | | E(HARM)=13.696 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=54.975 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24202.254 grad(E)=0.562 E(BOND)=659.633 E(ANGL)=207.272 | | E(DIHE)=578.040 E(IMPR)=45.622 E(VDW )=1805.856 E(ELEC)=-27568.242 | | E(HARM)=13.220 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=54.956 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24203.992 grad(E)=0.418 E(BOND)=658.437 E(ANGL)=208.778 | | E(DIHE)=578.488 E(IMPR)=45.967 E(VDW )=1804.275 E(ELEC)=-27570.767 | | E(HARM)=14.626 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=54.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24204.028 grad(E)=0.477 E(BOND)=658.393 E(ANGL)=209.081 | | E(DIHE)=578.563 E(IMPR)=46.026 E(VDW )=1804.020 E(ELEC)=-27571.189 | | E(HARM)=14.871 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=54.934 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24205.173 grad(E)=0.486 E(BOND)=658.407 E(ANGL)=210.667 | | E(DIHE)=578.865 E(IMPR)=46.361 E(VDW )=1802.528 E(ELEC)=-27574.387 | | E(HARM)=16.023 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=54.919 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24205.186 grad(E)=0.438 E(BOND)=658.332 E(ANGL)=210.493 | | E(DIHE)=578.836 E(IMPR)=46.329 E(VDW )=1802.666 E(ELEC)=-27574.084 | | E(HARM)=15.910 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=54.920 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24206.287 grad(E)=0.342 E(BOND)=658.231 E(ANGL)=211.965 | | E(DIHE)=579.029 E(IMPR)=46.665 E(VDW )=1801.637 E(ELEC)=-27577.085 | | E(HARM)=16.740 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=54.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24206.307 grad(E)=0.389 E(BOND)=658.299 E(ANGL)=212.232 | | E(DIHE)=579.060 E(IMPR)=46.719 E(VDW )=1801.479 E(ELEC)=-27577.558 | | E(HARM)=16.876 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=54.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24207.326 grad(E)=0.372 E(BOND)=657.937 E(ANGL)=213.377 | | E(DIHE)=579.324 E(IMPR)=46.985 E(VDW )=1801.025 E(ELEC)=-27579.967 | | E(HARM)=17.536 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=55.016 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24207.350 grad(E)=0.432 E(BOND)=657.958 E(ANGL)=213.617 | | E(DIHE)=579.371 E(IMPR)=47.034 E(VDW )=1800.949 E(ELEC)=-27580.394 | | E(HARM)=17.658 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=55.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24208.371 grad(E)=0.396 E(BOND)=658.034 E(ANGL)=214.170 | | E(DIHE)=579.552 E(IMPR)=47.465 E(VDW )=1800.649 E(ELEC)=-27583.173 | | E(HARM)=18.382 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=55.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24208.372 grad(E)=0.388 E(BOND)=658.020 E(ANGL)=214.154 | | E(DIHE)=579.549 E(IMPR)=47.456 E(VDW )=1800.654 E(ELEC)=-27583.118 | | E(HARM)=18.367 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=55.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24209.277 grad(E)=0.332 E(BOND)=658.301 E(ANGL)=213.788 | | E(DIHE)=579.740 E(IMPR)=47.822 E(VDW )=1800.289 E(ELEC)=-27584.731 | | E(HARM)=18.899 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=55.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24209.287 grad(E)=0.368 E(BOND)=658.394 E(ANGL)=213.767 | | E(DIHE)=579.763 E(IMPR)=47.866 E(VDW )=1800.249 E(ELEC)=-27584.921 | | E(HARM)=18.964 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=55.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24209.935 grad(E)=0.405 E(BOND)=658.641 E(ANGL)=211.962 | | E(DIHE)=579.979 E(IMPR)=48.247 E(VDW )=1800.275 E(ELEC)=-27585.370 | | E(HARM)=19.431 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=55.120 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85351 28.85512 -3.29002 velocity [A/ps] : -0.02535 -0.01292 -0.01743 ang. mom. [amu A/ps] : 23760.91495 97379.03535 -19779.93602 kin. ener. [Kcal/mol] : 0.39153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85351 28.85512 -3.29002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22456.986 E(kin)=1772.380 temperature=101.054 | | Etotal =-24229.366 grad(E)=0.431 E(BOND)=658.641 E(ANGL)=211.962 | | E(DIHE)=579.979 E(IMPR)=48.247 E(VDW )=1800.275 E(ELEC)=-27585.370 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=55.120 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20396.402 E(kin)=1442.611 temperature=82.252 | | Etotal =-21839.013 grad(E)=16.787 E(BOND)=1296.148 E(ANGL)=666.722 | | E(DIHE)=598.262 E(IMPR)=73.600 E(VDW )=1796.341 E(ELEC)=-26770.676 | | E(HARM)=435.919 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=58.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21265.333 E(kin)=1417.230 temperature=80.805 | | Etotal =-22682.563 grad(E)=13.066 E(BOND)=999.475 E(ANGL)=522.470 | | E(DIHE)=587.517 E(IMPR)=60.274 E(VDW )=1856.441 E(ELEC)=-27129.189 | | E(HARM)=354.805 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=60.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=660.350 E(kin)=178.764 temperature=10.192 | | Etotal =580.929 grad(E)=2.587 E(BOND)=107.288 E(ANGL)=107.512 | | E(DIHE)=5.096 E(IMPR)=7.013 E(VDW )=46.291 E(ELEC)=304.138 | | E(HARM)=145.780 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20745.569 E(kin)=1794.703 temperature=102.327 | | Etotal =-22540.272 grad(E)=15.506 E(BOND)=986.487 E(ANGL)=644.181 | | E(DIHE)=614.756 E(IMPR)=70.492 E(VDW )=1878.434 E(ELEC)=-27170.446 | | E(HARM)=371.401 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=61.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20502.657 E(kin)=1825.021 temperature=104.055 | | Etotal =-22327.679 grad(E)=14.840 E(BOND)=1074.238 E(ANGL)=603.059 | | E(DIHE)=608.986 E(IMPR)=72.700 E(VDW )=1835.916 E(ELEC)=-27010.154 | | E(HARM)=424.513 E(CDIH)=5.404 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)=154.517 E(kin)=153.007 temperature=8.724 | | Etotal =225.041 grad(E)=1.891 E(BOND)=100.748 E(ANGL)=83.138 | | E(DIHE)=4.963 E(IMPR)=1.040 E(VDW )=26.425 E(ELEC)=138.964 | | E(HARM)=30.651 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=2.004 | | 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)=-20883.995 E(kin)=1621.126 temperature=92.430 | | Etotal =-22505.121 grad(E)=13.953 E(BOND)=1036.857 E(ANGL)=562.764 | | E(DIHE)=598.252 E(IMPR)=66.487 E(VDW )=1846.179 E(ELEC)=-27069.672 | | E(HARM)=389.659 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=59.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=612.689 E(kin)=263.168 temperature=15.005 | | Etotal =474.918 grad(E)=2.433 E(BOND)=110.580 E(ANGL)=104.207 | | E(DIHE)=11.854 E(IMPR)=7.984 E(VDW )=39.062 E(ELEC)=243.819 | | E(HARM)=110.952 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=4.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20613.916 E(kin)=1775.727 temperature=101.245 | | Etotal =-22389.643 grad(E)=14.156 E(BOND)=1037.690 E(ANGL)=566.255 | | E(DIHE)=613.581 E(IMPR)=70.773 E(VDW )=1879.489 E(ELEC)=-27027.043 | | E(HARM)=410.524 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=54.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20682.483 E(kin)=1731.925 temperature=98.747 | | Etotal =-22414.408 grad(E)=14.438 E(BOND)=1060.241 E(ANGL)=584.669 | | E(DIHE)=614.187 E(IMPR)=68.286 E(VDW )=1865.095 E(ELEC)=-27068.088 | | E(HARM)=398.706 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=57.982 | | 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)=57.439 E(kin)=113.968 temperature=6.498 | | Etotal =121.707 grad(E)=1.481 E(BOND)=87.633 E(ANGL)=51.086 | | E(DIHE)=0.839 E(IMPR)=3.282 E(VDW )=7.459 E(ELEC)=49.018 | | E(HARM)=15.667 E(CDIH)=0.750 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20816.824 E(kin)=1658.059 temperature=94.536 | | Etotal =-22474.883 grad(E)=14.115 E(BOND)=1044.652 E(ANGL)=570.066 | | E(DIHE)=603.564 E(IMPR)=67.087 E(VDW )=1852.484 E(ELEC)=-27069.144 | | E(HARM)=392.675 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=58.846 | | 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 150 steps ----------------------- | E(kin)+E(total)=510.276 E(kin)=230.714 temperature=13.154 | | Etotal =396.397 grad(E)=2.175 E(BOND)=104.083 E(ANGL)=90.642 | | E(DIHE)=12.262 E(IMPR)=6.841 E(VDW )=33.396 E(ELEC)=201.081 | | E(HARM)=91.143 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=3.839 | | 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 774011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20687.535 E(kin)=1757.878 temperature=100.227 | | Etotal =-22445.413 grad(E)=14.328 E(BOND)=1043.230 E(ANGL)=584.643 | | E(DIHE)=597.450 E(IMPR)=64.928 E(VDW )=1831.959 E(ELEC)=-27034.039 | | E(HARM)=395.499 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=65.157 | | 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)=-20638.532 E(kin)=1767.874 temperature=100.797 | | Etotal =-22406.406 grad(E)=14.541 E(BOND)=1043.683 E(ANGL)=585.319 | | E(DIHE)=604.807 E(IMPR)=71.603 E(VDW )=1858.629 E(ELEC)=-27046.785 | | E(HARM)=408.787 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=62.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.192 E(kin)=78.807 temperature=4.493 | | Etotal =78.114 grad(E)=0.777 E(BOND)=73.629 E(ANGL)=26.552 | | E(DIHE)=4.240 E(IMPR)=2.871 E(VDW )=16.953 E(ELEC)=39.512 | | E(HARM)=5.801 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=3.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20772.251 E(kin)=1685.512 temperature=96.101 | | Etotal =-22457.764 grad(E)=14.221 E(BOND)=1044.409 E(ANGL)=573.879 | | E(DIHE)=603.874 E(IMPR)=68.216 E(VDW )=1854.020 E(ELEC)=-27063.554 | | E(HARM)=396.703 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=59.781 | | 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)=448.755 E(kin)=209.131 temperature=11.924 | | Etotal =346.775 grad(E)=1.932 E(BOND)=97.368 E(ANGL)=79.886 | | E(DIHE)=10.842 E(IMPR)=6.402 E(VDW )=30.256 E(ELEC)=175.525 | | E(HARM)=79.293 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=4.056 | | 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] : -27.85228 28.85583 -3.29125 velocity [A/ps] : -0.02668 -0.01647 -0.00167 ang. mom. [amu A/ps] : 51237.04879 131532.23234 -47353.45508 kin. ener. [Kcal/mol] : 0.34659 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85228 28.85583 -3.29125 velocity [A/ps] : -0.01728 -0.01185 -0.02397 ang. mom. [amu A/ps] : -94017.56767 -86743.17429 -38639.31482 kin. ener. [Kcal/mol] : 0.35635 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85228 28.85583 -3.29125 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19321.583 E(kin)=3519.329 temperature=200.658 | | Etotal =-22840.911 grad(E)=13.970 E(BOND)=1043.230 E(ANGL)=584.643 | | E(DIHE)=597.450 E(IMPR)=64.928 E(VDW )=1831.959 E(ELEC)=-27034.039 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=65.157 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16773.473 E(kin)=3270.178 temperature=186.452 | | Etotal =-20043.651 grad(E)=22.557 E(BOND)=1823.287 E(ANGL)=1039.473 | | E(DIHE)=611.857 E(IMPR)=92.884 E(VDW )=1853.325 E(ELEC)=-26351.853 | | E(HARM)=814.246 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=65.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17806.933 E(kin)=3088.480 temperature=176.093 | | Etotal =-20895.413 grad(E)=20.268 E(BOND)=1489.918 E(ANGL)=917.408 | | E(DIHE)=603.753 E(IMPR)=80.030 E(VDW )=1856.204 E(ELEC)=-26601.421 | | E(HARM)=684.778 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=67.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=830.558 E(kin)=223.988 temperature=12.771 | | Etotal =708.012 grad(E)=1.851 E(BOND)=131.811 E(ANGL)=116.496 | | E(DIHE)=3.305 E(IMPR)=7.398 E(VDW )=33.658 E(ELEC)=286.099 | | E(HARM)=267.840 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=3.767 | | 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 773642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17032.150 E(kin)=3575.111 temperature=203.838 | | Etotal =-20607.260 grad(E)=22.179 E(BOND)=1518.126 E(ANGL)=1059.498 | | E(DIHE)=624.864 E(IMPR)=80.151 E(VDW )=1902.987 E(ELEC)=-26611.158 | | E(HARM)=746.087 E(CDIH)=4.267 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16823.101 E(kin)=3560.595 temperature=203.011 | | Etotal =-20383.696 grad(E)=21.868 E(BOND)=1610.110 E(ANGL)=1020.489 | | E(DIHE)=621.123 E(IMPR)=87.287 E(VDW )=1865.765 E(ELEC)=-26433.204 | | E(HARM)=773.669 E(CDIH)=7.513 E(NCS )=0.000 E(NOE )=63.553 | | 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)=117.738 E(kin)=130.331 temperature=7.431 | | Etotal =189.371 grad(E)=1.109 E(BOND)=106.122 E(ANGL)=67.755 | | E(DIHE)=4.569 E(IMPR)=4.789 E(VDW )=39.304 E(ELEC)=144.835 | | E(HARM)=30.447 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=2.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17315.017 E(kin)=3324.538 temperature=189.552 | | Etotal =-20639.554 grad(E)=21.068 E(BOND)=1550.014 E(ANGL)=968.948 | | E(DIHE)=612.438 E(IMPR)=83.659 E(VDW )=1860.985 E(ELEC)=-26517.313 | | E(HARM)=729.224 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=65.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=770.601 E(kin)=298.833 temperature=17.038 | | Etotal =577.957 grad(E)=1.723 E(BOND)=133.901 E(ANGL)=108.339 | | E(DIHE)=9.557 E(IMPR)=7.211 E(VDW )=36.901 E(ELEC)=241.845 | | E(HARM)=195.724 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=3.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16911.307 E(kin)=3441.114 temperature=196.198 | | Etotal =-20352.421 grad(E)=21.952 E(BOND)=1584.491 E(ANGL)=1040.906 | | E(DIHE)=628.322 E(IMPR)=83.256 E(VDW )=1894.774 E(ELEC)=-26407.152 | | E(HARM)=756.349 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=61.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17012.549 E(kin)=3483.246 temperature=198.601 | | Etotal =-20495.794 grad(E)=21.564 E(BOND)=1584.177 E(ANGL)=999.049 | | E(DIHE)=629.429 E(IMPR)=78.102 E(VDW )=1871.548 E(ELEC)=-26514.919 | | E(HARM)=785.870 E(CDIH)=7.210 E(NCS )=0.000 E(NOE )=63.739 | | 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)=50.306 E(kin)=95.558 temperature=5.448 | | Etotal =113.172 grad(E)=0.897 E(BOND)=92.665 E(ANGL)=55.386 | | E(DIHE)=2.758 E(IMPR)=3.749 E(VDW )=25.681 E(ELEC)=58.262 | | E(HARM)=26.050 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=2.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17214.194 E(kin)=3377.440 temperature=192.568 | | Etotal =-20591.634 grad(E)=21.233 E(BOND)=1561.402 E(ANGL)=978.982 | | E(DIHE)=618.101 E(IMPR)=81.807 E(VDW )=1864.506 E(ELEC)=-26516.515 | | E(HARM)=748.106 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=64.797 | | 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 150 steps ----------------------- | E(kin)+E(total)=645.800 E(kin)=261.104 temperature=14.887 | | Etotal =481.198 grad(E)=1.517 E(BOND)=122.779 E(ANGL)=95.125 | | E(DIHE)=11.295 E(IMPR)=6.798 E(VDW )=33.947 E(ELEC)=200.314 | | E(HARM)=162.720 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=3.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17068.674 E(kin)=3740.956 temperature=213.294 | | Etotal =-20809.630 grad(E)=20.143 E(BOND)=1482.681 E(ANGL)=906.181 | | E(DIHE)=618.995 E(IMPR)=72.181 E(VDW )=1891.411 E(ELEC)=-26605.541 | | E(HARM)=746.586 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=70.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16966.089 E(kin)=3541.540 temperature=201.924 | | Etotal =-20507.630 grad(E)=21.616 E(BOND)=1583.197 E(ANGL)=999.784 | | E(DIHE)=623.829 E(IMPR)=79.968 E(VDW )=1905.791 E(ELEC)=-26546.429 | | E(HARM)=771.071 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=67.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.607 E(kin)=80.900 temperature=4.613 | | Etotal =99.765 grad(E)=0.760 E(BOND)=85.661 E(ANGL)=42.322 | | E(DIHE)=4.846 E(IMPR)=2.642 E(VDW )=11.128 E(ELEC)=84.404 | | E(HARM)=9.780 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=5.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17152.168 E(kin)=3418.465 temperature=194.907 | | Etotal =-20570.633 grad(E)=21.329 E(BOND)=1566.851 E(ANGL)=984.182 | | E(DIHE)=619.533 E(IMPR)=81.347 E(VDW )=1874.827 E(ELEC)=-26523.993 | | E(HARM)=753.847 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=65.470 | | 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 200 steps ----------------------- | E(kin)+E(total)=569.981 E(kin)=240.452 temperature=13.710 | | Etotal =421.278 grad(E)=1.378 E(BOND)=115.019 E(ANGL)=85.531 | | E(DIHE)=10.378 E(IMPR)=6.086 E(VDW )=34.855 E(ELEC)=179.005 | | E(HARM)=141.355 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=4.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85527 28.85215 -3.29425 velocity [A/ps] : -0.04210 -0.02874 -0.01280 ang. mom. [amu A/ps] : 64404.86388 130358.56839-113764.47499 kin. ener. [Kcal/mol] : 0.97103 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85527 28.85215 -3.29425 velocity [A/ps] : 0.00574 0.00638 0.00476 ang. mom. [amu A/ps] :-110065.14233 6822.32452 23299.19854 kin. ener. [Kcal/mol] : 0.03387 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85527 28.85215 -3.29425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16294.941 E(kin)=5261.275 temperature=299.977 | | Etotal =-21556.216 grad(E)=19.673 E(BOND)=1482.681 E(ANGL)=906.181 | | E(DIHE)=618.995 E(IMPR)=72.181 E(VDW )=1891.411 E(ELEC)=-26605.541 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=70.541 | | 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 773202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13001.977 E(kin)=4965.941 temperature=283.138 | | Etotal =-17967.919 grad(E)=28.025 E(BOND)=2366.052 E(ANGL)=1442.169 | | E(DIHE)=638.124 E(IMPR)=106.171 E(VDW )=1828.828 E(ELEC)=-25653.995 | | E(HARM)=1223.410 E(CDIH)=8.933 E(NCS )=0.000 E(NOE )=72.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14390.587 E(kin)=4717.826 temperature=268.991 | | Etotal =-19108.412 grad(E)=25.410 E(BOND)=1995.078 E(ANGL)=1285.791 | | E(DIHE)=628.136 E(IMPR)=83.745 E(VDW )=1901.912 E(ELEC)=-26107.083 | | E(HARM)=1021.162 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=74.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1085.548 E(kin)=252.575 temperature=14.401 | | Etotal =950.815 grad(E)=1.696 E(BOND)=156.486 E(ANGL)=134.282 | | E(DIHE)=8.101 E(IMPR)=9.887 E(VDW )=83.068 E(ELEC)=375.746 | | E(HARM)=415.696 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13319.002 E(kin)=5364.717 temperature=305.874 | | Etotal =-18683.718 grad(E)=27.470 E(BOND)=2109.821 E(ANGL)=1454.687 | | E(DIHE)=644.679 E(IMPR)=95.591 E(VDW )=1949.179 E(ELEC)=-26111.254 | | E(HARM)=1100.340 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=64.712 | | 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)=-13037.257 E(kin)=5326.179 temperature=303.677 | | Etotal =-18363.435 grad(E)=27.189 E(BOND)=2169.588 E(ANGL)=1448.702 | | E(DIHE)=648.181 E(IMPR)=100.914 E(VDW )=1870.053 E(ELEC)=-25834.865 | | E(HARM)=1154.283 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=70.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.052 E(kin)=134.577 temperature=7.673 | | Etotal =221.210 grad(E)=0.895 E(BOND)=98.898 E(ANGL)=67.050 | | E(DIHE)=3.828 E(IMPR)=3.073 E(VDW )=35.907 E(ELEC)=166.320 | | E(HARM)=26.119 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=3.286 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13713.922 E(kin)=5022.002 temperature=286.334 | | Etotal =-18735.924 grad(E)=26.300 E(BOND)=2082.333 E(ANGL)=1367.247 | | E(DIHE)=638.158 E(IMPR)=92.329 E(VDW )=1885.983 E(ELEC)=-25970.974 | | E(HARM)=1087.723 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=72.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1027.916 E(kin)=365.343 temperature=20.830 | | Etotal =784.372 grad(E)=1.622 E(BOND)=157.314 E(ANGL)=133.786 | | E(DIHE)=11.857 E(IMPR)=11.282 E(VDW )=65.943 E(ELEC)=320.857 | | E(HARM)=301.948 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=3.790 | | 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 772611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13140.895 E(kin)=5119.169 temperature=291.874 | | Etotal =-18260.064 grad(E)=27.615 E(BOND)=2180.865 E(ANGL)=1464.994 | | E(DIHE)=638.552 E(IMPR)=96.732 E(VDW )=1959.850 E(ELEC)=-25885.443 | | E(HARM)=1199.840 E(CDIH)=10.834 E(NCS )=0.000 E(NOE )=73.712 | | 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)=-13289.851 E(kin)=5224.549 temperature=297.883 | | Etotal =-18514.400 grad(E)=26.852 E(BOND)=2134.412 E(ANGL)=1408.922 | | E(DIHE)=643.176 E(IMPR)=91.896 E(VDW )=1930.749 E(ELEC)=-25960.908 | | E(HARM)=1155.621 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=73.036 | | 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)=86.477 E(kin)=103.650 temperature=5.910 | | Etotal =146.482 grad(E)=0.793 E(BOND)=81.013 E(ANGL)=55.453 | | E(DIHE)=2.979 E(IMPR)=3.351 E(VDW )=26.773 E(ELEC)=61.483 | | E(HARM)=43.118 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=3.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13572.565 E(kin)=5089.518 temperature=290.184 | | Etotal =-18662.083 grad(E)=26.484 E(BOND)=2099.693 E(ANGL)=1381.138 | | E(DIHE)=639.831 E(IMPR)=92.185 E(VDW )=1900.905 E(ELEC)=-25967.619 | | E(HARM)=1110.355 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=72.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=864.213 E(kin)=318.876 temperature=18.181 | | Etotal =654.383 grad(E)=1.425 E(BOND)=138.885 E(ANGL)=115.514 | | E(DIHE)=10.114 E(IMPR)=9.415 E(VDW )=59.861 E(ELEC)=264.415 | | E(HARM)=249.852 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=3.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13344.219 E(kin)=5495.729 temperature=313.344 | | Etotal =-18839.948 grad(E)=25.587 E(BOND)=1978.554 E(ANGL)=1308.204 | | E(DIHE)=626.056 E(IMPR)=96.234 E(VDW )=1936.519 E(ELEC)=-25975.110 | | E(HARM)=1102.043 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=79.620 | | 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)=-13234.424 E(kin)=5303.975 temperature=302.411 | | Etotal =-18538.399 grad(E)=26.886 E(BOND)=2138.681 E(ANGL)=1419.074 | | E(DIHE)=632.072 E(IMPR)=102.081 E(VDW )=1943.522 E(ELEC)=-25990.577 | | E(HARM)=1133.883 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=71.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.477 E(kin)=82.958 temperature=4.730 | | Etotal =109.214 grad(E)=0.610 E(BOND)=75.285 E(ANGL)=44.127 | | E(DIHE)=3.186 E(IMPR)=3.300 E(VDW )=9.499 E(ELEC)=62.188 | | E(HARM)=26.603 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=5.656 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13488.030 E(kin)=5143.132 temperature=293.241 | | Etotal =-18631.162 grad(E)=26.584 E(BOND)=2109.440 E(ANGL)=1390.622 | | E(DIHE)=637.891 E(IMPR)=94.659 E(VDW )=1911.559 E(ELEC)=-25973.358 | | E(HARM)=1116.237 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=72.309 | | 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 200 steps ----------------------- | E(kin)+E(total)=763.479 E(kin)=294.288 temperature=16.779 | | Etotal =571.850 grad(E)=1.283 E(BOND)=127.156 E(ANGL)=103.751 | | E(DIHE)=9.515 E(IMPR)=9.358 E(VDW )=55.232 E(ELEC)=231.306 | | E(HARM)=217.026 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=4.285 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85331 28.85379 -3.29442 velocity [A/ps] : -0.03601 -0.02578 0.03783 ang. mom. [amu A/ps] :-135473.14261 16712.37331 187040.49454 kin. ener. [Kcal/mol] : 1.19267 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85331 28.85379 -3.29442 velocity [A/ps] : 0.02177 -0.01432 -0.03067 ang. mom. [amu A/ps] :-313434.73649 -31506.51871 307856.11324 kin. ener. [Kcal/mol] : 0.56946 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85331 28.85379 -3.29442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12915.491 E(kin)=7026.500 temperature=400.623 | | Etotal =-19941.991 grad(E)=25.079 E(BOND)=1978.554 E(ANGL)=1308.204 | | E(DIHE)=626.056 E(IMPR)=96.234 E(VDW )=1936.519 E(ELEC)=-25975.110 | | E(HARM)=0.000 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=79.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9215.459 E(kin)=6748.091 temperature=384.749 | | Etotal =-15963.549 grad(E)=31.856 E(BOND)=2880.374 E(ANGL)=1846.451 | | E(DIHE)=645.511 E(IMPR)=102.633 E(VDW )=1769.338 E(ELEC)=-24928.799 | | E(HARM)=1626.435 E(CDIH)=10.337 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10814.945 E(kin)=6403.698 temperature=365.113 | | Etotal =-17218.643 grad(E)=29.603 E(BOND)=2501.255 E(ANGL)=1668.184 | | E(DIHE)=635.475 E(IMPR)=105.364 E(VDW )=1915.472 E(ELEC)=-25476.130 | | E(HARM)=1338.221 E(CDIH)=11.372 E(NCS )=0.000 E(NOE )=82.143 | | 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)=1245.658 E(kin)=287.025 temperature=16.365 | | Etotal =1114.924 grad(E)=1.550 E(BOND)=170.708 E(ANGL)=141.162 | | E(DIHE)=7.773 E(IMPR)=4.777 E(VDW )=113.517 E(ELEC)=417.261 | | E(HARM)=559.087 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=6.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9467.248 E(kin)=7069.220 temperature=403.058 | | Etotal =-16536.467 grad(E)=31.606 E(BOND)=2693.166 E(ANGL)=1843.145 | | E(DIHE)=650.306 E(IMPR)=105.785 E(VDW )=2022.825 E(ELEC)=-25394.230 | | E(HARM)=1459.779 E(CDIH)=10.735 E(NCS )=0.000 E(NOE )=72.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9249.001 E(kin)=7066.175 temperature=402.885 | | Etotal =-16315.176 grad(E)=31.372 E(BOND)=2732.611 E(ANGL)=1808.542 | | E(DIHE)=653.302 E(IMPR)=109.573 E(VDW )=1861.147 E(ELEC)=-25070.104 | | E(HARM)=1504.996 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=74.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.829 E(kin)=105.139 temperature=5.995 | | Etotal =170.336 grad(E)=0.658 E(BOND)=104.769 E(ANGL)=65.478 | | E(DIHE)=3.139 E(IMPR)=4.734 E(VDW )=78.891 E(ELEC)=176.405 | | E(HARM)=36.265 E(CDIH)=1.570 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10031.973 E(kin)=6734.937 temperature=383.999 | | Etotal =-16766.910 grad(E)=30.488 E(BOND)=2616.933 E(ANGL)=1738.363 | | E(DIHE)=644.389 E(IMPR)=107.468 E(VDW )=1888.310 E(ELEC)=-25273.117 | | E(HARM)=1421.609 E(CDIH)=10.600 E(NCS )=0.000 E(NOE )=78.537 | | 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)=1180.925 E(kin)=395.522 temperature=22.551 | | Etotal =916.569 grad(E)=1.483 E(BOND)=182.867 E(ANGL)=130.507 | | E(DIHE)=10.705 E(IMPR)=5.200 E(VDW )=101.453 E(ELEC)=379.245 | | E(HARM)=404.846 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=7.156 | | 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 772126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9352.120 E(kin)=6922.622 temperature=394.700 | | Etotal =-16274.742 grad(E)=31.549 E(BOND)=2650.223 E(ANGL)=1867.559 | | E(DIHE)=655.113 E(IMPR)=116.095 E(VDW )=1882.010 E(ELEC)=-25095.034 | | E(HARM)=1570.983 E(CDIH)=14.772 E(NCS )=0.000 E(NOE )=63.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9472.000 E(kin)=6991.604 temperature=398.633 | | Etotal =-16463.605 grad(E)=31.122 E(BOND)=2675.621 E(ANGL)=1807.538 | | E(DIHE)=650.936 E(IMPR)=112.929 E(VDW )=1918.339 E(ELEC)=-25237.979 | | E(HARM)=1520.528 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=77.275 | | 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)=55.555 E(kin)=88.462 temperature=5.044 | | Etotal =115.207 grad(E)=0.599 E(BOND)=100.440 E(ANGL)=55.127 | | E(DIHE)=2.231 E(IMPR)=3.231 E(VDW )=45.419 E(ELEC)=78.434 | | E(HARM)=51.365 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=11.023 | | 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)=-9845.315 E(kin)=6820.493 temperature=388.877 | | Etotal =-16665.808 grad(E)=30.699 E(BOND)=2636.496 E(ANGL)=1761.421 | | E(DIHE)=646.571 E(IMPR)=109.289 E(VDW )=1898.319 E(ELEC)=-25261.404 | | E(HARM)=1454.582 E(CDIH)=10.802 E(NCS )=0.000 E(NOE )=78.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1000.216 E(kin)=348.626 temperature=19.877 | | Etotal =764.809 grad(E)=1.294 E(BOND)=162.547 E(ANGL)=115.893 | | E(DIHE)=9.358 E(IMPR)=5.304 E(VDW )=88.033 E(ELEC)=313.384 | | E(HARM)=335.143 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=8.660 | | 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 772511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9704.953 E(kin)=7323.053 temperature=417.531 | | Etotal =-17028.006 grad(E)=29.556 E(BOND)=2510.427 E(ANGL)=1663.109 | | E(DIHE)=642.574 E(IMPR)=111.829 E(VDW )=1936.491 E(ELEC)=-25393.153 | | E(HARM)=1396.387 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=84.917 | | 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)=-9461.365 E(kin)=7082.634 temperature=403.823 | | Etotal =-16543.999 grad(E)=31.062 E(BOND)=2687.266 E(ANGL)=1792.488 | | E(DIHE)=646.358 E(IMPR)=116.321 E(VDW )=1905.786 E(ELEC)=-25295.805 | | E(HARM)=1511.320 E(CDIH)=13.139 E(NCS )=0.000 E(NOE )=79.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.428 E(kin)=83.434 temperature=4.757 | | Etotal =169.405 grad(E)=0.594 E(BOND)=100.960 E(ANGL)=54.289 | | E(DIHE)=5.993 E(IMPR)=3.264 E(VDW )=34.842 E(ELEC)=117.159 | | E(HARM)=58.490 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=10.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9749.328 E(kin)=6886.028 temperature=392.614 | | Etotal =-16635.356 grad(E)=30.790 E(BOND)=2649.188 E(ANGL)=1769.188 | | E(DIHE)=646.518 E(IMPR)=111.047 E(VDW )=1900.186 E(ELEC)=-25270.005 | | E(HARM)=1468.766 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=78.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=883.877 E(kin)=325.238 temperature=18.544 | | Etotal =669.818 grad(E)=1.170 E(BOND)=151.155 E(ANGL)=104.839 | | E(DIHE)=8.641 E(IMPR)=5.748 E(VDW )=78.271 E(ELEC)=278.048 | | E(HARM)=292.745 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=9.204 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85392 28.85906 -3.29815 velocity [A/ps] : -0.01329 0.02505 -0.00445 ang. mom. [amu A/ps] : 2683.10459 95365.77851-117953.55144 kin. ener. [Kcal/mol] : 0.28965 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85392 28.85906 -3.29815 velocity [A/ps] : 0.01194 0.00740 0.02125 ang. mom. [amu A/ps] : -6516.77921-111844.69447-517286.11786 kin. ener. [Kcal/mol] : 0.22817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85392 28.85906 -3.29815 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9693.375 E(kin)=8731.018 temperature=497.807 | | Etotal =-18424.393 grad(E)=29.027 E(BOND)=2510.427 E(ANGL)=1663.109 | | E(DIHE)=642.574 E(IMPR)=111.829 E(VDW )=1936.491 E(ELEC)=-25393.153 | | E(HARM)=0.000 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=84.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5460.511 E(kin)=8488.740 temperature=483.994 | | Etotal =-13949.251 grad(E)=35.503 E(BOND)=3362.346 E(ANGL)=2357.752 | | E(DIHE)=667.245 E(IMPR)=147.323 E(VDW )=1761.273 E(ELEC)=-24357.832 | | E(HARM)=2007.200 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=94.111 | | 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)=-7298.500 E(kin)=8069.663 temperature=460.100 | | Etotal =-15368.163 grad(E)=33.380 E(BOND)=3021.903 E(ANGL)=2076.000 | | E(DIHE)=653.760 E(IMPR)=128.277 E(VDW )=1920.161 E(ELEC)=-24874.538 | | E(HARM)=1604.772 E(CDIH)=14.296 E(NCS )=0.000 E(NOE )=87.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1414.038 E(kin)=320.636 temperature=18.281 | | Etotal =1268.234 grad(E)=1.566 E(BOND)=203.201 E(ANGL)=166.369 | | E(DIHE)=10.423 E(IMPR)=10.744 E(VDW )=140.954 E(ELEC)=391.918 | | E(HARM)=683.581 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=12.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5622.293 E(kin)=8958.422 temperature=510.773 | | Etotal =-14580.715 grad(E)=35.287 E(BOND)=3289.361 E(ANGL)=2277.205 | | E(DIHE)=664.436 E(IMPR)=126.816 E(VDW )=1826.351 E(ELEC)=-24647.211 | | E(HARM)=1792.129 E(CDIH)=12.945 E(NCS )=0.000 E(NOE )=77.254 | | 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)=-5381.511 E(kin)=8809.952 temperature=502.308 | | Etotal =-14191.463 grad(E)=35.355 E(BOND)=3304.408 E(ANGL)=2269.094 | | E(DIHE)=668.896 E(IMPR)=134.858 E(VDW )=1802.380 E(ELEC)=-24356.292 | | E(HARM)=1887.762 E(CDIH)=14.568 E(NCS )=0.000 E(NOE )=82.863 | | 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)=94.802 E(kin)=130.808 temperature=7.458 | | Etotal =189.189 grad(E)=0.573 E(BOND)=100.820 E(ANGL)=67.136 | | E(DIHE)=4.077 E(IMPR)=5.919 E(VDW )=24.210 E(ELEC)=99.673 | | E(HARM)=65.003 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=9.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6340.005 E(kin)=8439.808 temperature=481.204 | | Etotal =-14779.813 grad(E)=34.367 E(BOND)=3163.155 E(ANGL)=2172.547 | | E(DIHE)=661.328 E(IMPR)=131.568 E(VDW )=1861.271 E(ELEC)=-24615.415 | | E(HARM)=1746.267 E(CDIH)=14.432 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1386.707 E(kin)=443.809 temperature=25.304 | | Etotal =1080.861 grad(E)=1.538 E(BOND)=213.728 E(ANGL)=159.419 | | E(DIHE)=10.950 E(IMPR)=9.277 E(VDW )=117.027 E(ELEC)=385.891 | | E(HARM)=505.742 E(CDIH)=3.180 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 771430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5608.612 E(kin)=8689.572 temperature=495.444 | | Etotal =-14298.184 grad(E)=35.288 E(BOND)=3347.886 E(ANGL)=2260.029 | | E(DIHE)=654.315 E(IMPR)=113.379 E(VDW )=1902.348 E(ELEC)=-24566.595 | | E(HARM)=1886.514 E(CDIH)=25.963 E(NCS )=0.000 E(NOE )=77.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5670.407 E(kin)=8758.893 temperature=499.397 | | Etotal =-14429.300 grad(E)=35.080 E(BOND)=3265.189 E(ANGL)=2214.186 | | E(DIHE)=658.882 E(IMPR)=121.270 E(VDW )=1880.081 E(ELEC)=-24515.266 | | E(HARM)=1848.958 E(CDIH)=14.303 E(NCS )=0.000 E(NOE )=83.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.883 E(kin)=87.958 temperature=5.015 | | Etotal =96.278 grad(E)=0.431 E(BOND)=79.198 E(ANGL)=52.315 | | E(DIHE)=4.170 E(IMPR)=5.927 E(VDW )=45.435 E(ELEC)=63.440 | | E(HARM)=33.230 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=10.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6116.806 E(kin)=8546.170 temperature=487.268 | | Etotal =-14662.975 grad(E)=34.605 E(BOND)=3197.167 E(ANGL)=2186.427 | | E(DIHE)=660.513 E(IMPR)=128.135 E(VDW )=1867.541 E(ELEC)=-24582.032 | | E(HARM)=1780.497 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=84.388 | | 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)=1175.632 E(kin)=395.620 temperature=22.557 | | Etotal =899.573 grad(E)=1.324 E(BOND)=186.702 E(ANGL)=135.057 | | E(DIHE)=9.331 E(IMPR)=9.625 E(VDW )=99.483 E(ELEC)=320.695 | | E(HARM)=416.207 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=11.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5719.661 E(kin)=8931.583 temperature=509.243 | | Etotal =-14651.244 grad(E)=34.141 E(BOND)=3120.676 E(ANGL)=2191.815 | | E(DIHE)=652.478 E(IMPR)=137.734 E(VDW )=1960.538 E(ELEC)=-24627.362 | | E(HARM)=1806.640 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=94.168 | | 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)=-5673.260 E(kin)=8792.687 temperature=501.324 | | Etotal =-14465.947 grad(E)=35.037 E(BOND)=3253.425 E(ANGL)=2212.791 | | E(DIHE)=654.607 E(IMPR)=125.388 E(VDW )=1931.976 E(ELEC)=-24594.281 | | E(HARM)=1850.220 E(CDIH)=15.667 E(NCS )=0.000 E(NOE )=84.259 | | 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)=36.027 E(kin)=85.450 temperature=4.872 | | Etotal =86.167 grad(E)=0.457 E(BOND)=109.476 E(ANGL)=50.750 | | E(DIHE)=2.613 E(IMPR)=6.320 E(VDW )=24.943 E(ELEC)=87.982 | | E(HARM)=18.643 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=7.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6005.919 E(kin)=8607.799 temperature=490.782 | | Etotal =-14613.718 grad(E)=34.713 E(BOND)=3211.231 E(ANGL)=2193.018 | | E(DIHE)=659.036 E(IMPR)=127.448 E(VDW )=1883.649 E(ELEC)=-24585.094 | | E(HARM)=1797.928 E(CDIH)=14.708 E(NCS )=0.000 E(NOE )=84.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1036.241 E(kin)=361.395 temperature=20.605 | | Etotal =784.894 grad(E)=1.184 E(BOND)=172.432 E(ANGL)=120.227 | | E(DIHE)=8.576 E(IMPR)=8.994 E(VDW )=91.415 E(ELEC)=281.242 | | E(HARM)=361.828 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=10.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.01044 -0.01571 -0.02488 ang. mom. [amu A/ps] :-175598.12761 -49318.31404 13163.73979 kin. ener. [Kcal/mol] : 0.34265 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.03089 0.05904 -0.00855 ang. mom. [amu A/ps] : -60808.36520-113627.25258 6904.55612 kin. ener. [Kcal/mol] : 1.58659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/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 14962 exclusions, 5043 interactions(1-4) and 9919 GB exclusions NBONDS: found 772448 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)=-6367.143 E(kin)=8785.784 temperature=500.930 | | Etotal =-15152.927 grad(E)=33.657 E(BOND)=3120.676 E(ANGL)=2191.815 | | E(DIHE)=1957.435 E(IMPR)=137.734 E(VDW )=1960.538 E(ELEC)=-24627.362 | | E(HARM)=0.000 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=94.168 | | 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 772537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5233.161 E(kin)=8727.496 temperature=497.607 | | Etotal =-13960.657 grad(E)=34.682 E(BOND)=3132.348 E(ANGL)=2388.126 | | E(DIHE)=1813.988 E(IMPR)=145.234 E(VDW )=1441.424 E(ELEC)=-23002.837 | | E(HARM)=0.000 E(CDIH)=20.890 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5850.960 E(kin)=8628.348 temperature=491.954 | | Etotal =-14479.307 grad(E)=34.298 E(BOND)=3153.081 E(ANGL)=2311.889 | | E(DIHE)=1869.085 E(IMPR)=142.731 E(VDW )=1882.457 E(ELEC)=-23939.510 | | E(HARM)=0.000 E(CDIH)=19.322 E(NCS )=0.000 E(NOE )=81.637 | | 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)=380.467 E(kin)=123.531 temperature=7.043 | | Etotal =408.899 grad(E)=0.407 E(BOND)=97.957 E(ANGL)=69.614 | | E(DIHE)=36.286 E(IMPR)=7.614 E(VDW )=197.604 E(ELEC)=516.821 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=9.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4429.720 E(kin)=8716.352 temperature=496.971 | | Etotal =-13146.072 grad(E)=35.328 E(BOND)=3111.284 E(ANGL)=2589.453 | | E(DIHE)=1861.167 E(IMPR)=163.562 E(VDW )=794.577 E(ELEC)=-21779.203 | | E(HARM)=0.000 E(CDIH)=15.120 E(NCS )=0.000 E(NOE )=97.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4787.762 E(kin)=8671.590 temperature=494.419 | | Etotal =-13459.352 grad(E)=35.207 E(BOND)=3231.735 E(ANGL)=2473.299 | | E(DIHE)=1835.789 E(IMPR)=161.549 E(VDW )=1062.658 E(ELEC)=-22333.436 | | E(HARM)=0.000 E(CDIH)=19.460 E(NCS )=0.000 E(NOE )=89.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.958 E(kin)=90.825 temperature=5.179 | | Etotal =234.825 grad(E)=0.314 E(BOND)=103.124 E(ANGL)=64.099 | | E(DIHE)=11.841 E(IMPR)=8.610 E(VDW )=166.393 E(ELEC)=327.114 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=11.017 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5319.361 E(kin)=8649.969 temperature=493.186 | | Etotal =-13969.330 grad(E)=34.752 E(BOND)=3192.408 E(ANGL)=2392.594 | | E(DIHE)=1852.437 E(IMPR)=152.140 E(VDW )=1472.558 E(ELEC)=-23136.473 | | E(HARM)=0.000 E(CDIH)=19.391 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=618.910 E(kin)=110.554 temperature=6.303 | | Etotal =609.301 grad(E)=0.582 E(BOND)=107.989 E(ANGL)=104.837 | | E(DIHE)=31.711 E(IMPR)=12.433 E(VDW )=448.759 E(ELEC)=912.097 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=10.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3966.715 E(kin)=8824.861 temperature=503.158 | | Etotal =-12791.576 grad(E)=35.965 E(BOND)=3148.811 E(ANGL)=2625.588 | | E(DIHE)=1901.418 E(IMPR)=173.343 E(VDW )=625.807 E(ELEC)=-21373.604 | | E(HARM)=0.000 E(CDIH)=15.482 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4148.963 E(kin)=8717.332 temperature=497.027 | | Etotal =-12866.295 grad(E)=35.803 E(BOND)=3286.429 E(ANGL)=2615.815 | | E(DIHE)=1887.108 E(IMPR)=176.875 E(VDW )=641.734 E(ELEC)=-21584.087 | | E(HARM)=0.000 E(CDIH)=17.992 E(NCS )=0.000 E(NOE )=91.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.624 E(kin)=79.572 temperature=4.537 | | Etotal =137.633 grad(E)=0.258 E(BOND)=84.758 E(ANGL)=44.875 | | E(DIHE)=17.494 E(IMPR)=6.745 E(VDW )=60.470 E(ELEC)=140.359 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4929.228 E(kin)=8672.423 temperature=494.467 | | Etotal =-13601.651 grad(E)=35.103 E(BOND)=3223.748 E(ANGL)=2467.001 | | E(DIHE)=1863.994 E(IMPR)=160.385 E(VDW )=1195.617 E(ELEC)=-22619.011 | | E(HARM)=0.000 E(CDIH)=18.925 E(NCS )=0.000 E(NOE )=87.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=752.510 E(kin)=106.146 temperature=6.052 | | Etotal =724.008 grad(E)=0.702 E(BOND)=110.152 E(ANGL)=138.098 | | E(DIHE)=32.242 E(IMPR)=15.943 E(VDW )=537.465 E(ELEC)=1047.242 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=10.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3964.484 E(kin)=8746.242 temperature=498.675 | | Etotal =-12710.727 grad(E)=36.115 E(BOND)=3248.436 E(ANGL)=2592.023 | | E(DIHE)=1867.628 E(IMPR)=178.337 E(VDW )=668.813 E(ELEC)=-21391.431 | | E(HARM)=0.000 E(CDIH)=22.374 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)=-3951.473 E(kin)=8768.523 temperature=499.946 | | Etotal =-12719.996 grad(E)=35.969 E(BOND)=3305.209 E(ANGL)=2638.122 | | E(DIHE)=1881.359 E(IMPR)=177.947 E(VDW )=611.289 E(ELEC)=-21451.777 | | E(HARM)=0.000 E(CDIH)=23.651 E(NCS )=0.000 E(NOE )=94.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.735 E(kin)=81.069 temperature=4.622 | | Etotal =81.273 grad(E)=0.250 E(BOND)=94.896 E(ANGL)=61.800 | | E(DIHE)=22.830 E(IMPR)=5.592 E(VDW )=31.127 E(ELEC)=59.824 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=8.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4684.789 E(kin)=8696.448 temperature=495.836 | | Etotal =-13381.238 grad(E)=35.319 E(BOND)=3244.114 E(ANGL)=2509.781 | | E(DIHE)=1868.335 E(IMPR)=164.776 E(VDW )=1049.535 E(ELEC)=-22327.202 | | E(HARM)=0.000 E(CDIH)=20.106 E(NCS )=0.000 E(NOE )=89.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=777.351 E(kin)=108.742 temperature=6.200 | | Etotal =735.213 grad(E)=0.725 E(BOND)=112.231 E(ANGL)=144.044 | | E(DIHE)=31.088 E(IMPR)=16.009 E(VDW )=530.012 E(ELEC)=1038.695 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=10.715 | | 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 741150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3809.626 E(kin)=8759.359 temperature=499.423 | | Etotal =-12568.986 grad(E)=35.811 E(BOND)=3307.934 E(ANGL)=2614.736 | | E(DIHE)=1898.092 E(IMPR)=189.898 E(VDW )=594.601 E(ELEC)=-21317.511 | | E(HARM)=0.000 E(CDIH)=27.895 E(NCS )=0.000 E(NOE )=115.369 | | 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)=-3938.972 E(kin)=8748.969 temperature=498.831 | | Etotal =-12687.941 grad(E)=35.919 E(BOND)=3301.606 E(ANGL)=2639.050 | | E(DIHE)=1878.250 E(IMPR)=182.144 E(VDW )=663.601 E(ELEC)=-21466.320 | | E(HARM)=0.000 E(CDIH)=22.973 E(NCS )=0.000 E(NOE )=90.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.271 E(kin)=79.597 temperature=4.538 | | Etotal =102.104 grad(E)=0.311 E(BOND)=86.405 E(ANGL)=46.847 | | E(DIHE)=12.989 E(IMPR)=5.103 E(VDW )=27.870 E(ELEC)=103.181 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=10.782 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4535.626 E(kin)=8706.952 temperature=496.435 | | Etotal =-13242.578 grad(E)=35.439 E(BOND)=3255.612 E(ANGL)=2535.635 | | E(DIHE)=1870.318 E(IMPR)=168.249 E(VDW )=972.348 E(ELEC)=-22155.026 | | E(HARM)=0.000 E(CDIH)=20.680 E(NCS )=0.000 E(NOE )=89.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=756.972 E(kin)=105.681 temperature=6.025 | | Etotal =715.137 grad(E)=0.706 E(BOND)=109.994 E(ANGL)=140.398 | | E(DIHE)=28.682 E(IMPR)=16.078 E(VDW )=498.715 E(ELEC)=991.876 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=10.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3800.113 E(kin)=8732.273 temperature=497.879 | | Etotal =-12532.386 grad(E)=35.709 E(BOND)=3282.546 E(ANGL)=2646.969 | | E(DIHE)=1889.847 E(IMPR)=197.748 E(VDW )=563.119 E(ELEC)=-21224.956 | | E(HARM)=0.000 E(CDIH)=18.508 E(NCS )=0.000 E(NOE )=93.832 | | 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)=-3763.229 E(kin)=8767.822 temperature=499.906 | | Etotal =-12531.051 grad(E)=36.093 E(BOND)=3315.885 E(ANGL)=2655.174 | | E(DIHE)=1878.237 E(IMPR)=186.697 E(VDW )=560.515 E(ELEC)=-21239.463 | | E(HARM)=0.000 E(CDIH)=20.264 E(NCS )=0.000 E(NOE )=91.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.497 E(kin)=68.629 temperature=3.913 | | Etotal =72.434 grad(E)=0.394 E(BOND)=80.328 E(ANGL)=50.091 | | E(DIHE)=9.610 E(IMPR)=4.916 E(VDW )=50.660 E(ELEC)=100.832 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=6.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4406.893 E(kin)=8717.097 temperature=497.014 | | Etotal =-13123.990 grad(E)=35.548 E(BOND)=3265.658 E(ANGL)=2555.558 | | E(DIHE)=1871.638 E(IMPR)=171.324 E(VDW )=903.709 E(ELEC)=-22002.432 | | E(HARM)=0.000 E(CDIH)=20.610 E(NCS )=0.000 E(NOE )=89.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=748.673 E(kin)=102.988 temperature=5.872 | | Etotal =705.248 grad(E)=0.707 E(BOND)=107.991 E(ANGL)=137.219 | | E(DIHE)=26.639 E(IMPR)=16.331 E(VDW )=480.883 E(ELEC)=968.487 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=10.188 | | 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 731179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3646.805 E(kin)=8850.334 temperature=504.610 | | Etotal =-12497.140 grad(E)=35.848 E(BOND)=3339.947 E(ANGL)=2610.283 | | E(DIHE)=1871.066 E(IMPR)=171.811 E(VDW )=572.166 E(ELEC)=-21191.802 | | E(HARM)=0.000 E(CDIH)=19.638 E(NCS )=0.000 E(NOE )=109.750 | | 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)=-3674.829 E(kin)=8753.263 temperature=499.076 | | Etotal =-12428.093 grad(E)=36.156 E(BOND)=3326.617 E(ANGL)=2662.067 | | E(DIHE)=1864.753 E(IMPR)=185.865 E(VDW )=617.028 E(ELEC)=-21197.826 | | E(HARM)=0.000 E(CDIH)=22.279 E(NCS )=0.000 E(NOE )=91.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.278 E(kin)=64.952 temperature=3.703 | | Etotal =62.599 grad(E)=0.279 E(BOND)=70.707 E(ANGL)=40.160 | | E(DIHE)=13.124 E(IMPR)=6.544 E(VDW )=23.122 E(ELEC)=51.715 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=10.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4302.313 E(kin)=8722.264 temperature=497.308 | | Etotal =-13024.576 grad(E)=35.635 E(BOND)=3274.366 E(ANGL)=2570.774 | | E(DIHE)=1870.654 E(IMPR)=173.401 E(VDW )=862.755 E(ELEC)=-21887.488 | | E(HARM)=0.000 E(CDIH)=20.849 E(NCS )=0.000 E(NOE )=90.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=739.116 E(kin)=99.268 temperature=5.660 | | Etotal =697.266 grad(E)=0.696 E(BOND)=105.666 E(ANGL)=133.262 | | E(DIHE)=25.272 E(IMPR)=16.144 E(VDW )=456.457 E(ELEC)=940.014 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=10.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3730.723 E(kin)=8801.225 temperature=501.810 | | Etotal =-12531.948 grad(E)=35.971 E(BOND)=3345.447 E(ANGL)=2584.469 | | E(DIHE)=1869.951 E(IMPR)=205.061 E(VDW )=608.287 E(ELEC)=-21254.005 | | E(HARM)=0.000 E(CDIH)=27.565 E(NCS )=0.000 E(NOE )=81.277 | | 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)=-3694.783 E(kin)=8780.044 temperature=500.603 | | Etotal =-12474.827 grad(E)=36.115 E(BOND)=3317.369 E(ANGL)=2649.875 | | E(DIHE)=1873.909 E(IMPR)=186.758 E(VDW )=587.129 E(ELEC)=-21207.971 | | E(HARM)=0.000 E(CDIH)=20.387 E(NCS )=0.000 E(NOE )=97.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.019 E(kin)=64.615 temperature=3.684 | | Etotal =67.007 grad(E)=0.415 E(BOND)=76.187 E(ANGL)=43.819 | | E(DIHE)=10.575 E(IMPR)=10.908 E(VDW )=19.072 E(ELEC)=47.048 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=8.862 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4226.371 E(kin)=8729.486 temperature=497.720 | | Etotal =-12955.858 grad(E)=35.695 E(BOND)=3279.741 E(ANGL)=2580.661 | | E(DIHE)=1871.061 E(IMPR)=175.071 E(VDW )=828.301 E(ELEC)=-21802.549 | | E(HARM)=0.000 E(CDIH)=20.791 E(NCS )=0.000 E(NOE )=91.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=720.018 E(kin)=97.517 temperature=5.560 | | Etotal =677.513 grad(E)=0.686 E(BOND)=103.429 E(ANGL)=128.309 | | E(DIHE)=23.958 E(IMPR)=16.200 E(VDW )=436.650 E(ELEC)=907.719 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=10.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3637.914 E(kin)=8706.875 temperature=496.431 | | Etotal =-12344.790 grad(E)=36.206 E(BOND)=3327.600 E(ANGL)=2664.375 | | E(DIHE)=1858.020 E(IMPR)=189.723 E(VDW )=641.542 E(ELEC)=-21147.307 | | E(HARM)=0.000 E(CDIH)=26.072 E(NCS )=0.000 E(NOE )=95.186 | | 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)=-3706.609 E(kin)=8756.698 temperature=499.272 | | Etotal =-12463.306 grad(E)=36.069 E(BOND)=3307.542 E(ANGL)=2642.440 | | E(DIHE)=1859.422 E(IMPR)=187.511 E(VDW )=651.096 E(ELEC)=-21220.149 | | E(HARM)=0.000 E(CDIH)=22.700 E(NCS )=0.000 E(NOE )=86.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.807 E(kin)=63.334 temperature=3.611 | | Etotal =70.010 grad(E)=0.349 E(BOND)=67.450 E(ANGL)=50.701 | | E(DIHE)=5.907 E(IMPR)=4.750 E(VDW )=33.071 E(ELEC)=61.705 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=9.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4168.620 E(kin)=8732.510 temperature=497.892 | | Etotal =-12901.130 grad(E)=35.736 E(BOND)=3282.830 E(ANGL)=2587.526 | | E(DIHE)=1869.768 E(IMPR)=176.453 E(VDW )=808.612 E(ELEC)=-21737.838 | | E(HARM)=0.000 E(CDIH)=21.003 E(NCS )=0.000 E(NOE )=90.516 | | 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 450 steps ----------------------- | E(kin)+E(total)=698.257 E(kin)=94.719 temperature=5.401 | | Etotal =657.668 grad(E)=0.668 E(BOND)=100.453 E(ANGL)=123.679 | | E(DIHE)=22.967 E(IMPR)=15.845 E(VDW )=415.574 E(ELEC)=875.401 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=10.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3589.960 E(kin)=8783.325 temperature=500.790 | | Etotal =-12373.285 grad(E)=36.331 E(BOND)=3416.958 E(ANGL)=2595.780 | | E(DIHE)=1851.654 E(IMPR)=199.141 E(VDW )=594.777 E(ELEC)=-21155.199 | | E(HARM)=0.000 E(CDIH)=20.111 E(NCS )=0.000 E(NOE )=103.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3534.728 E(kin)=8767.321 temperature=499.877 | | Etotal =-12302.049 grad(E)=36.243 E(BOND)=3339.218 E(ANGL)=2635.164 | | E(DIHE)=1860.537 E(IMPR)=195.925 E(VDW )=656.149 E(ELEC)=-21106.247 | | E(HARM)=0.000 E(CDIH)=20.836 E(NCS )=0.000 E(NOE )=96.369 | | 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)=46.377 E(kin)=70.250 temperature=4.005 | | Etotal =77.939 grad(E)=0.332 E(BOND)=74.842 E(ANGL)=54.477 | | E(DIHE)=6.833 E(IMPR)=7.541 E(VDW )=31.477 E(ELEC)=56.239 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=14.687 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4105.231 E(kin)=8735.991 temperature=498.091 | | Etotal =-12841.222 grad(E)=35.787 E(BOND)=3288.469 E(ANGL)=2592.289 | | E(DIHE)=1868.845 E(IMPR)=178.400 E(VDW )=793.366 E(ELEC)=-21674.679 | | E(HARM)=0.000 E(CDIH)=20.987 E(NCS )=0.000 E(NOE )=91.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=689.337 E(kin)=93.151 temperature=5.311 | | Etotal =649.756 grad(E)=0.660 E(BOND)=99.639 E(ANGL)=119.448 | | E(DIHE)=22.070 E(IMPR)=16.302 E(VDW )=397.017 E(ELEC)=852.004 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=11.071 | | 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 722926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3664.928 E(kin)=8745.177 temperature=498.615 | | Etotal =-12410.105 grad(E)=36.010 E(BOND)=3417.790 E(ANGL)=2590.144 | | E(DIHE)=1847.669 E(IMPR)=183.921 E(VDW )=673.731 E(ELEC)=-21226.448 | | E(HARM)=0.000 E(CDIH)=25.849 E(NCS )=0.000 E(NOE )=77.239 | | 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)=-3627.800 E(kin)=8775.667 temperature=500.353 | | Etotal =-12403.467 grad(E)=36.148 E(BOND)=3330.311 E(ANGL)=2646.036 | | E(DIHE)=1835.268 E(IMPR)=192.369 E(VDW )=641.072 E(ELEC)=-21159.073 | | E(HARM)=0.000 E(CDIH)=20.016 E(NCS )=0.000 E(NOE )=90.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.047 E(kin)=40.782 temperature=2.325 | | Etotal =47.318 grad(E)=0.193 E(BOND)=65.467 E(ANGL)=37.203 | | E(DIHE)=13.551 E(IMPR)=5.726 E(VDW )=30.219 E(ELEC)=59.105 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4061.828 E(kin)=8739.598 temperature=498.297 | | Etotal =-12801.426 grad(E)=35.820 E(BOND)=3292.273 E(ANGL)=2597.176 | | E(DIHE)=1865.792 E(IMPR)=179.670 E(VDW )=779.521 E(ELEC)=-21627.805 | | E(HARM)=0.000 E(CDIH)=20.898 E(NCS )=0.000 E(NOE )=91.049 | | 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 550 steps ----------------------- | E(kin)+E(total)=671.484 E(kin)=90.386 temperature=5.153 | | Etotal =632.332 grad(E)=0.640 E(BOND)=97.774 E(ANGL)=115.479 | | E(DIHE)=23.509 E(IMPR)=16.146 E(VDW )=381.173 E(ELEC)=825.959 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=10.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3520.795 E(kin)=8702.744 temperature=496.195 | | Etotal =-12223.539 grad(E)=36.284 E(BOND)=3361.248 E(ANGL)=2717.574 | | E(DIHE)=1849.003 E(IMPR)=172.957 E(VDW )=659.429 E(ELEC)=-21108.978 | | E(HARM)=0.000 E(CDIH)=16.898 E(NCS )=0.000 E(NOE )=108.331 | | 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)=-3595.724 E(kin)=8751.329 temperature=498.965 | | Etotal =-12347.053 grad(E)=36.183 E(BOND)=3311.455 E(ANGL)=2640.359 | | E(DIHE)=1842.470 E(IMPR)=186.170 E(VDW )=689.272 E(ELEC)=-21130.562 | | E(HARM)=0.000 E(CDIH)=17.403 E(NCS )=0.000 E(NOE )=96.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.574 E(kin)=32.111 temperature=1.831 | | Etotal =55.199 grad(E)=0.122 E(BOND)=63.440 E(ANGL)=35.402 | | E(DIHE)=10.852 E(IMPR)=6.867 E(VDW )=50.455 E(ELEC)=67.478 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=11.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4022.986 E(kin)=8740.575 temperature=498.352 | | Etotal =-12763.562 grad(E)=35.850 E(BOND)=3293.871 E(ANGL)=2600.774 | | E(DIHE)=1863.849 E(IMPR)=180.212 E(VDW )=772.000 E(ELEC)=-21586.368 | | E(HARM)=0.000 E(CDIH)=20.607 E(NCS )=0.000 E(NOE )=91.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=655.787 E(kin)=87.093 temperature=4.966 | | Etotal =618.504 grad(E)=0.622 E(BOND)=95.533 E(ANGL)=111.674 | | E(DIHE)=23.621 E(IMPR)=15.689 E(VDW )=366.087 E(ELEC)=802.885 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=10.790 | | 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 721154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3635.118 E(kin)=8711.123 temperature=496.673 | | Etotal =-12346.241 grad(E)=36.185 E(BOND)=3392.916 E(ANGL)=2651.361 | | E(DIHE)=1827.229 E(IMPR)=197.145 E(VDW )=685.106 E(ELEC)=-21201.014 | | E(HARM)=0.000 E(CDIH)=18.032 E(NCS )=0.000 E(NOE )=82.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3510.344 E(kin)=8784.150 temperature=500.837 | | Etotal =-12294.494 grad(E)=36.240 E(BOND)=3315.948 E(ANGL)=2640.424 | | E(DIHE)=1833.609 E(IMPR)=189.936 E(VDW )=659.166 E(ELEC)=-21043.391 | | E(HARM)=0.000 E(CDIH)=20.148 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)=70.396 E(kin)=62.389 temperature=3.557 | | Etotal =96.688 grad(E)=0.182 E(BOND)=62.878 E(ANGL)=31.205 | | E(DIHE)=10.250 E(IMPR)=5.254 E(VDW )=25.222 E(ELEC)=100.317 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3983.552 E(kin)=8743.927 temperature=498.543 | | Etotal =-12727.479 grad(E)=35.880 E(BOND)=3295.570 E(ANGL)=2603.824 | | E(DIHE)=1861.523 E(IMPR)=180.960 E(VDW )=763.320 E(ELEC)=-21544.601 | | E(HARM)=0.000 E(CDIH)=20.572 E(NCS )=0.000 E(NOE )=91.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=644.994 E(kin)=86.232 temperature=4.917 | | Etotal =607.835 grad(E)=0.609 E(BOND)=93.612 E(ANGL)=108.158 | | E(DIHE)=24.250 E(IMPR)=15.364 E(VDW )=353.077 E(ELEC)=785.332 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=10.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3508.041 E(kin)=8763.117 temperature=499.638 | | Etotal =-12271.158 grad(E)=35.798 E(BOND)=3254.998 E(ANGL)=2630.766 | | E(DIHE)=1840.948 E(IMPR)=188.338 E(VDW )=606.148 E(ELEC)=-20926.700 | | E(HARM)=0.000 E(CDIH)=19.247 E(NCS )=0.000 E(NOE )=115.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3545.646 E(kin)=8753.615 temperature=499.096 | | Etotal =-12299.261 grad(E)=36.176 E(BOND)=3313.332 E(ANGL)=2630.845 | | E(DIHE)=1841.167 E(IMPR)=180.642 E(VDW )=634.226 E(ELEC)=-21010.493 | | E(HARM)=0.000 E(CDIH)=18.569 E(NCS )=0.000 E(NOE )=92.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.675 E(kin)=48.386 temperature=2.759 | | Etotal =61.130 grad(E)=0.234 E(BOND)=62.849 E(ANGL)=48.645 | | E(DIHE)=10.063 E(IMPR)=5.310 E(VDW )=32.159 E(ELEC)=51.117 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=13.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3952.273 E(kin)=8744.619 temperature=498.583 | | Etotal =-12696.892 grad(E)=35.901 E(BOND)=3296.838 E(ANGL)=2605.754 | | E(DIHE)=1860.069 E(IMPR)=180.937 E(VDW )=754.099 E(ELEC)=-21506.450 | | E(HARM)=0.000 E(CDIH)=20.429 E(NCS )=0.000 E(NOE )=91.431 | | 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 700 steps ----------------------- | E(kin)+E(total)=631.804 E(kin)=84.133 temperature=4.797 | | Etotal =596.240 grad(E)=0.595 E(BOND)=91.872 E(ANGL)=105.262 | | E(DIHE)=24.099 E(IMPR)=14.873 E(VDW )=341.962 E(ELEC)=769.286 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=10.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3489.474 E(kin)=8780.425 temperature=500.624 | | Etotal =-12269.899 grad(E)=36.151 E(BOND)=3277.726 E(ANGL)=2728.269 | | E(DIHE)=1853.650 E(IMPR)=185.364 E(VDW )=521.983 E(ELEC)=-20949.117 | | E(HARM)=0.000 E(CDIH)=21.652 E(NCS )=0.000 E(NOE )=90.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3455.032 E(kin)=8769.854 temperature=500.022 | | Etotal =-12224.886 grad(E)=36.208 E(BOND)=3319.944 E(ANGL)=2661.580 | | E(DIHE)=1855.562 E(IMPR)=188.361 E(VDW )=617.526 E(ELEC)=-20984.709 | | E(HARM)=0.000 E(CDIH)=21.425 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 50 steps ----------------------- | E(kin)+E(total)=23.591 E(kin)=56.617 temperature=3.228 | | Etotal =57.733 grad(E)=0.231 E(BOND)=52.321 E(ANGL)=41.894 | | E(DIHE)=11.501 E(IMPR)=4.961 E(VDW )=37.892 E(ELEC)=36.655 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=8.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3919.124 E(kin)=8746.302 temperature=498.679 | | Etotal =-12665.425 grad(E)=35.922 E(BOND)=3298.379 E(ANGL)=2609.476 | | E(DIHE)=1859.768 E(IMPR)=181.432 E(VDW )=744.995 E(ELEC)=-21471.667 | | E(HARM)=0.000 E(CDIH)=20.495 E(NCS )=0.000 E(NOE )=91.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=622.885 E(kin)=82.823 temperature=4.722 | | Etotal =588.121 grad(E)=0.583 E(BOND)=89.963 E(ANGL)=103.210 | | E(DIHE)=23.497 E(IMPR)=14.544 E(VDW )=332.263 E(ELEC)=754.569 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=10.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3470.795 E(kin)=8747.435 temperature=498.743 | | Etotal =-12218.230 grad(E)=36.096 E(BOND)=3278.871 E(ANGL)=2671.159 | | E(DIHE)=1828.030 E(IMPR)=188.298 E(VDW )=649.072 E(ELEC)=-20930.391 | | E(HARM)=0.000 E(CDIH)=14.782 E(NCS )=0.000 E(NOE )=81.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3506.383 E(kin)=8766.397 temperature=499.825 | | Etotal =-12272.780 grad(E)=36.048 E(BOND)=3294.255 E(ANGL)=2632.713 | | E(DIHE)=1851.469 E(IMPR)=185.532 E(VDW )=593.236 E(ELEC)=-20934.563 | | E(HARM)=0.000 E(CDIH)=19.955 E(NCS )=0.000 E(NOE )=84.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.889 E(kin)=58.087 temperature=3.312 | | Etotal =67.922 grad(E)=0.158 E(BOND)=58.488 E(ANGL)=42.944 | | E(DIHE)=9.067 E(IMPR)=5.789 E(VDW )=66.361 E(ELEC)=52.596 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=7.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3893.327 E(kin)=8747.558 temperature=498.750 | | Etotal =-12640.885 grad(E)=35.930 E(BOND)=3298.121 E(ANGL)=2610.928 | | E(DIHE)=1859.250 E(IMPR)=181.688 E(VDW )=735.510 E(ELEC)=-21438.098 | | E(HARM)=0.000 E(CDIH)=20.461 E(NCS )=0.000 E(NOE )=91.256 | | 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 800 steps ----------------------- | E(kin)+E(total)=611.415 E(kin)=81.643 temperature=4.655 | | Etotal =577.573 grad(E)=0.567 E(BOND)=88.331 E(ANGL)=100.665 | | E(DIHE)=22.952 E(IMPR)=14.191 E(VDW )=324.227 E(ELEC)=742.202 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=10.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3364.773 E(kin)=8781.913 temperature=500.709 | | Etotal =-12146.686 grad(E)=36.308 E(BOND)=3275.224 E(ANGL)=2700.006 | | E(DIHE)=1846.460 E(IMPR)=197.966 E(VDW )=660.780 E(ELEC)=-20935.796 | | E(HARM)=0.000 E(CDIH)=29.864 E(NCS )=0.000 E(NOE )=78.810 | | 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)=-3396.895 E(kin)=8758.649 temperature=499.383 | | Etotal =-12155.544 grad(E)=36.165 E(BOND)=3301.259 E(ANGL)=2649.329 | | E(DIHE)=1842.721 E(IMPR)=189.981 E(VDW )=663.772 E(ELEC)=-20912.457 | | E(HARM)=0.000 E(CDIH)=18.091 E(NCS )=0.000 E(NOE )=91.761 | | 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)=49.565 E(kin)=50.711 temperature=2.891 | | Etotal =64.695 grad(E)=0.235 E(BOND)=56.412 E(ANGL)=43.253 | | E(DIHE)=14.191 E(IMPR)=7.218 E(VDW )=15.042 E(ELEC)=57.213 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=7.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3864.125 E(kin)=8748.210 temperature=498.788 | | Etotal =-12612.335 grad(E)=35.943 E(BOND)=3298.306 E(ANGL)=2613.187 | | E(DIHE)=1858.277 E(IMPR)=182.176 E(VDW )=731.290 E(ELEC)=-21407.178 | | E(HARM)=0.000 E(CDIH)=20.322 E(NCS )=0.000 E(NOE )=91.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=604.671 E(kin)=80.197 temperature=4.572 | | Etotal =572.062 grad(E)=0.555 E(BOND)=86.782 E(ANGL)=98.636 | | E(DIHE)=22.864 E(IMPR)=14.015 E(VDW )=315.020 E(ELEC)=730.719 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=10.505 | | 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 721740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3523.922 E(kin)=8785.126 temperature=500.892 | | Etotal =-12309.048 grad(E)=36.052 E(BOND)=3182.631 E(ANGL)=2635.621 | | E(DIHE)=1812.347 E(IMPR)=197.081 E(VDW )=650.929 E(ELEC)=-20908.785 | | E(HARM)=0.000 E(CDIH)=27.950 E(NCS )=0.000 E(NOE )=93.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3472.276 E(kin)=8787.684 temperature=501.038 | | Etotal =-12259.960 grad(E)=36.151 E(BOND)=3295.704 E(ANGL)=2619.351 | | E(DIHE)=1836.681 E(IMPR)=191.899 E(VDW )=662.543 E(ELEC)=-20976.289 | | E(HARM)=0.000 E(CDIH)=21.875 E(NCS )=0.000 E(NOE )=88.275 | | 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)=59.188 E(kin)=45.982 temperature=2.622 | | Etotal =67.142 grad(E)=0.238 E(BOND)=68.547 E(ANGL)=54.593 | | E(DIHE)=12.442 E(IMPR)=3.400 E(VDW )=31.555 E(ELEC)=41.083 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=8.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3842.356 E(kin)=8750.403 temperature=498.913 | | Etotal =-12592.759 grad(E)=35.955 E(BOND)=3298.161 E(ANGL)=2613.530 | | E(DIHE)=1857.078 E(IMPR)=182.716 E(VDW )=727.471 E(ELEC)=-21383.240 | | E(HARM)=0.000 E(CDIH)=20.408 E(NCS )=0.000 E(NOE )=91.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=594.613 E(kin)=79.205 temperature=4.516 | | Etotal =561.996 grad(E)=0.545 E(BOND)=85.873 E(ANGL)=96.727 | | E(DIHE)=22.952 E(IMPR)=13.824 E(VDW )=306.640 E(ELEC)=717.023 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=10.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3480.824 E(kin)=8748.390 temperature=498.798 | | Etotal =-12229.214 grad(E)=36.161 E(BOND)=3252.325 E(ANGL)=2656.336 | | E(DIHE)=1855.889 E(IMPR)=192.431 E(VDW )=698.226 E(ELEC)=-20982.699 | | E(HARM)=0.000 E(CDIH)=15.786 E(NCS )=0.000 E(NOE )=82.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3526.281 E(kin)=8763.622 temperature=499.666 | | Etotal =-12289.902 grad(E)=36.059 E(BOND)=3284.266 E(ANGL)=2644.027 | | E(DIHE)=1833.911 E(IMPR)=204.863 E(VDW )=634.863 E(ELEC)=-20998.660 | | E(HARM)=0.000 E(CDIH)=20.627 E(NCS )=0.000 E(NOE )=86.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.164 E(kin)=53.515 temperature=3.051 | | Etotal =55.238 grad(E)=0.175 E(BOND)=51.833 E(ANGL)=23.049 | | E(DIHE)=15.131 E(IMPR)=4.431 E(VDW )=32.994 E(ELEC)=41.377 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=10.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3825.721 E(kin)=8751.099 temperature=498.952 | | Etotal =-12576.819 grad(E)=35.960 E(BOND)=3297.430 E(ANGL)=2615.135 | | E(DIHE)=1855.858 E(IMPR)=183.882 E(VDW )=722.596 E(ELEC)=-21362.999 | | E(HARM)=0.000 E(CDIH)=20.420 E(NCS )=0.000 E(NOE )=90.859 | | 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 950 steps ----------------------- | E(kin)+E(total)=583.060 E(kin)=78.120 temperature=4.454 | | Etotal =551.317 grad(E)=0.532 E(BOND)=84.481 E(ANGL)=94.541 | | E(DIHE)=23.192 E(IMPR)=14.371 E(VDW )=299.272 E(ELEC)=703.226 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=10.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3439.623 E(kin)=8839.649 temperature=504.001 | | Etotal =-12279.272 grad(E)=35.851 E(BOND)=3193.626 E(ANGL)=2587.847 | | E(DIHE)=1859.648 E(IMPR)=202.244 E(VDW )=676.202 E(ELEC)=-20911.284 | | E(HARM)=0.000 E(CDIH)=11.899 E(NCS )=0.000 E(NOE )=100.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3449.741 E(kin)=8766.185 temperature=499.812 | | Etotal =-12215.926 grad(E)=36.120 E(BOND)=3301.888 E(ANGL)=2643.971 | | E(DIHE)=1854.693 E(IMPR)=205.320 E(VDW )=683.807 E(ELEC)=-21011.476 | | E(HARM)=0.000 E(CDIH)=16.115 E(NCS )=0.000 E(NOE )=89.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.735 E(kin)=50.074 temperature=2.855 | | Etotal =50.261 grad(E)=0.159 E(BOND)=50.698 E(ANGL)=44.751 | | E(DIHE)=8.056 E(IMPR)=10.120 E(VDW )=36.557 E(ELEC)=68.444 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=8.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3806.922 E(kin)=8751.853 temperature=498.995 | | Etotal =-12558.775 grad(E)=35.968 E(BOND)=3297.653 E(ANGL)=2616.576 | | E(DIHE)=1855.800 E(IMPR)=184.954 E(VDW )=720.657 E(ELEC)=-21345.423 | | E(HARM)=0.000 E(CDIH)=20.204 E(NCS )=0.000 E(NOE )=90.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=574.198 E(kin)=77.031 temperature=4.392 | | Etotal =543.200 grad(E)=0.521 E(BOND)=83.124 E(ANGL)=92.902 | | E(DIHE)=22.678 E(IMPR)=14.939 E(VDW )=291.932 E(ELEC)=689.858 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=10.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3591.988 E(kin)=8806.246 temperature=502.097 | | Etotal =-12398.234 grad(E)=35.824 E(BOND)=3202.033 E(ANGL)=2621.742 | | E(DIHE)=1832.486 E(IMPR)=190.405 E(VDW )=634.770 E(ELEC)=-20984.153 | | E(HARM)=0.000 E(CDIH)=22.627 E(NCS )=0.000 E(NOE )=81.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3479.542 E(kin)=8788.841 temperature=501.104 | | Etotal =-12268.384 grad(E)=36.033 E(BOND)=3276.132 E(ANGL)=2628.138 | | E(DIHE)=1844.789 E(IMPR)=199.513 E(VDW )=680.337 E(ELEC)=-21009.577 | | E(HARM)=0.000 E(CDIH)=20.680 E(NCS )=0.000 E(NOE )=91.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.721 E(kin)=49.693 temperature=2.833 | | Etotal =80.639 grad(E)=0.221 E(BOND)=56.225 E(ANGL)=41.472 | | E(DIHE)=8.831 E(IMPR)=6.826 E(VDW )=38.555 E(ELEC)=58.817 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=7.452 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3791.332 E(kin)=8753.614 temperature=499.096 | | Etotal =-12544.946 grad(E)=35.972 E(BOND)=3296.628 E(ANGL)=2617.127 | | E(DIHE)=1855.276 E(IMPR)=185.647 E(VDW )=718.737 E(ELEC)=-21329.430 | | E(HARM)=0.000 E(CDIH)=20.227 E(NCS )=0.000 E(NOE )=90.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=564.798 E(kin)=76.360 temperature=4.354 | | Etotal =533.993 grad(E)=0.511 E(BOND)=82.172 E(ANGL)=91.147 | | E(DIHE)=22.339 E(IMPR)=14.979 E(VDW )=285.150 E(ELEC)=677.143 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=10.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3602.778 E(kin)=8827.231 temperature=503.293 | | Etotal =-12430.010 grad(E)=35.699 E(BOND)=3183.014 E(ANGL)=2561.750 | | E(DIHE)=1826.438 E(IMPR)=198.850 E(VDW )=669.066 E(ELEC)=-20977.442 | | E(HARM)=0.000 E(CDIH)=23.986 E(NCS )=0.000 E(NOE )=84.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3578.624 E(kin)=8770.070 temperature=500.034 | | Etotal =-12348.694 grad(E)=35.983 E(BOND)=3263.808 E(ANGL)=2608.493 | | E(DIHE)=1838.435 E(IMPR)=193.619 E(VDW )=616.650 E(ELEC)=-20977.351 | | E(HARM)=0.000 E(CDIH)=20.066 E(NCS )=0.000 E(NOE )=87.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.511 E(kin)=46.084 temperature=2.628 | | Etotal =49.976 grad(E)=0.316 E(BOND)=57.097 E(ANGL)=38.494 | | E(DIHE)=7.025 E(IMPR)=6.703 E(VDW )=24.033 E(ELEC)=45.181 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=6.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3781.664 E(kin)=8754.362 temperature=499.138 | | Etotal =-12536.026 grad(E)=35.972 E(BOND)=3295.136 E(ANGL)=2616.735 | | E(DIHE)=1854.510 E(IMPR)=186.009 E(VDW )=714.097 E(ELEC)=-21313.427 | | E(HARM)=0.000 E(CDIH)=20.220 E(NCS )=0.000 E(NOE )=90.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=553.599 E(kin)=75.326 temperature=4.295 | | Etotal =523.424 grad(E)=0.504 E(BOND)=81.487 E(ANGL)=89.447 | | E(DIHE)=22.156 E(IMPR)=14.798 E(VDW )=279.451 E(ELEC)=665.697 | | E(HARM)=0.000 E(CDIH)=5.259 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 722324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3468.019 E(kin)=8689.552 temperature=495.443 | | Etotal =-12157.570 grad(E)=36.252 E(BOND)=3320.351 E(ANGL)=2684.964 | | E(DIHE)=1838.991 E(IMPR)=206.310 E(VDW )=611.280 E(ELEC)=-20926.907 | | E(HARM)=0.000 E(CDIH)=16.018 E(NCS )=0.000 E(NOE )=91.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3497.644 E(kin)=8751.804 temperature=498.993 | | Etotal =-12249.448 grad(E)=36.038 E(BOND)=3275.043 E(ANGL)=2601.743 | | E(DIHE)=1838.257 E(IMPR)=193.105 E(VDW )=659.444 E(ELEC)=-20927.278 | | E(HARM)=0.000 E(CDIH)=18.275 E(NCS )=0.000 E(NOE )=91.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.347 E(kin)=55.170 temperature=3.146 | | Etotal =74.894 grad(E)=0.301 E(BOND)=56.634 E(ANGL)=42.609 | | E(DIHE)=9.117 E(IMPR)=5.475 E(VDW )=21.459 E(ELEC)=36.506 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=7.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3769.315 E(kin)=8754.251 temperature=499.132 | | Etotal =-12523.566 grad(E)=35.975 E(BOND)=3294.262 E(ANGL)=2616.083 | | E(DIHE)=1853.803 E(IMPR)=186.318 E(VDW )=711.720 E(ELEC)=-21296.638 | | E(HARM)=0.000 E(CDIH)=20.135 E(NCS )=0.000 E(NOE )=90.749 | | 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 1150 steps ----------------------- | E(kin)+E(total)=544.685 E(kin)=74.565 temperature=4.251 | | Etotal =515.480 grad(E)=0.497 E(BOND)=80.670 E(ANGL)=87.984 | | E(DIHE)=22.003 E(IMPR)=14.589 E(VDW )=273.572 E(ELEC)=655.853 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=10.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3579.433 E(kin)=8767.928 temperature=499.912 | | Etotal =-12347.361 grad(E)=36.347 E(BOND)=3253.242 E(ANGL)=2660.314 | | E(DIHE)=1829.932 E(IMPR)=195.097 E(VDW )=577.110 E(ELEC)=-20975.256 | | E(HARM)=0.000 E(CDIH)=21.289 E(NCS )=0.000 E(NOE )=90.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3457.132 E(kin)=8786.335 temperature=500.961 | | Etotal =-12243.468 grad(E)=36.078 E(BOND)=3287.428 E(ANGL)=2628.803 | | E(DIHE)=1835.614 E(IMPR)=198.321 E(VDW )=690.474 E(ELEC)=-20994.956 | | E(HARM)=0.000 E(CDIH)=18.459 E(NCS )=0.000 E(NOE )=92.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.095 E(kin)=55.946 temperature=3.190 | | Etotal =87.957 grad(E)=0.288 E(BOND)=42.444 E(ANGL)=50.853 | | E(DIHE)=17.894 E(IMPR)=5.801 E(VDW )=55.102 E(ELEC)=28.681 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=9.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3756.307 E(kin)=8755.588 temperature=499.208 | | Etotal =-12511.895 grad(E)=35.979 E(BOND)=3293.978 E(ANGL)=2616.613 | | E(DIHE)=1853.046 E(IMPR)=186.818 E(VDW )=710.835 E(ELEC)=-21284.068 | | E(HARM)=0.000 E(CDIH)=20.065 E(NCS )=0.000 E(NOE )=90.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=536.959 E(kin)=74.161 temperature=4.228 | | Etotal =508.039 grad(E)=0.491 E(BOND)=79.457 E(ANGL)=86.792 | | E(DIHE)=22.148 E(IMPR)=14.530 E(VDW )=268.082 E(ELEC)=644.895 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=10.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3414.439 E(kin)=8691.916 temperature=495.578 | | Etotal =-12106.355 grad(E)=36.284 E(BOND)=3336.272 E(ANGL)=2695.178 | | E(DIHE)=1859.631 E(IMPR)=200.620 E(VDW )=625.049 E(ELEC)=-20923.402 | | E(HARM)=0.000 E(CDIH)=14.785 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3539.494 E(kin)=8746.669 temperature=498.700 | | Etotal =-12286.163 grad(E)=35.990 E(BOND)=3273.071 E(ANGL)=2624.809 | | E(DIHE)=1832.560 E(IMPR)=194.061 E(VDW )=631.617 E(ELEC)=-20955.666 | | E(HARM)=0.000 E(CDIH)=19.018 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)=67.082 E(kin)=64.375 temperature=3.670 | | Etotal =99.394 grad(E)=0.314 E(BOND)=60.662 E(ANGL)=48.092 | | E(DIHE)=15.519 E(IMPR)=4.185 E(VDW )=32.592 E(ELEC)=47.509 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=9.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3747.635 E(kin)=8755.231 temperature=499.188 | | Etotal =-12502.866 grad(E)=35.980 E(BOND)=3293.141 E(ANGL)=2616.941 | | E(DIHE)=1852.226 E(IMPR)=187.108 E(VDW )=707.666 E(ELEC)=-21270.931 | | E(HARM)=0.000 E(CDIH)=20.023 E(NCS )=0.000 E(NOE )=90.960 | | 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 1250 steps ----------------------- | E(kin)+E(total)=527.994 E(kin)=73.815 temperature=4.209 | | Etotal =500.131 grad(E)=0.485 E(BOND)=78.898 E(ANGL)=85.595 | | E(DIHE)=22.286 E(IMPR)=14.332 E(VDW )=263.204 E(ELEC)=635.205 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=10.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3369.428 E(kin)=8707.472 temperature=496.465 | | Etotal =-12076.900 grad(E)=36.255 E(BOND)=3265.779 E(ANGL)=2712.564 | | E(DIHE)=1828.236 E(IMPR)=196.892 E(VDW )=627.416 E(ELEC)=-20826.383 | | E(HARM)=0.000 E(CDIH)=25.011 E(NCS )=0.000 E(NOE )=93.585 | | 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)=-3382.130 E(kin)=8763.766 temperature=499.675 | | Etotal =-12145.896 grad(E)=36.095 E(BOND)=3279.774 E(ANGL)=2639.040 | | E(DIHE)=1844.042 E(IMPR)=194.053 E(VDW )=602.282 E(ELEC)=-20810.837 | | E(HARM)=0.000 E(CDIH)=20.658 E(NCS )=0.000 E(NOE )=85.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.773 E(kin)=53.246 temperature=3.036 | | Etotal =64.100 grad(E)=0.146 E(BOND)=46.582 E(ANGL)=37.562 | | E(DIHE)=17.402 E(IMPR)=3.589 E(VDW )=28.037 E(ELEC)=76.751 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=9.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3733.577 E(kin)=8755.560 temperature=499.207 | | Etotal =-12489.136 grad(E)=35.984 E(BOND)=3292.627 E(ANGL)=2617.791 | | E(DIHE)=1851.911 E(IMPR)=187.375 E(VDW )=703.613 E(ELEC)=-21253.236 | | E(HARM)=0.000 E(CDIH)=20.048 E(NCS )=0.000 E(NOE )=90.734 | | 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 1300 steps ----------------------- | E(kin)+E(total)=522.560 E(kin)=73.149 temperature=4.171 | | Etotal =495.360 grad(E)=0.477 E(BOND)=77.946 E(ANGL)=84.363 | | E(DIHE)=22.174 E(IMPR)=14.134 E(VDW )=258.946 E(ELEC)=629.303 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=10.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3387.371 E(kin)=8756.691 temperature=499.271 | | Etotal =-12144.062 grad(E)=36.147 E(BOND)=3253.480 E(ANGL)=2673.422 | | E(DIHE)=1839.400 E(IMPR)=193.941 E(VDW )=503.584 E(ELEC)=-20707.402 | | E(HARM)=0.000 E(CDIH)=19.677 E(NCS )=0.000 E(NOE )=79.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3375.503 E(kin)=8773.356 temperature=500.221 | | Etotal =-12148.859 grad(E)=36.065 E(BOND)=3265.693 E(ANGL)=2608.334 | | E(DIHE)=1830.840 E(IMPR)=189.071 E(VDW )=595.745 E(ELEC)=-20751.631 | | E(HARM)=0.000 E(CDIH)=20.868 E(NCS )=0.000 E(NOE )=92.220 | | 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)=16.549 E(kin)=42.506 temperature=2.424 | | Etotal =42.848 grad(E)=0.187 E(BOND)=47.731 E(ANGL)=42.288 | | E(DIHE)=7.671 E(IMPR)=5.227 E(VDW )=41.988 E(ELEC)=44.993 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=9.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3720.315 E(kin)=8756.219 temperature=499.244 | | Etotal =-12476.533 grad(E)=35.987 E(BOND)=3291.630 E(ANGL)=2617.440 | | E(DIHE)=1851.131 E(IMPR)=187.438 E(VDW )=699.618 E(ELEC)=-21234.658 | | E(HARM)=0.000 E(CDIH)=20.078 E(NCS )=0.000 E(NOE )=90.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=517.241 E(kin)=72.325 temperature=4.124 | | Etotal =490.398 grad(E)=0.469 E(BOND)=77.206 E(ANGL)=83.204 | | E(DIHE)=22.169 E(IMPR)=13.910 E(VDW )=255.049 E(ELEC)=624.822 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=10.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3351.028 E(kin)=8811.803 temperature=502.413 | | Etotal =-12162.831 grad(E)=36.280 E(BOND)=3199.768 E(ANGL)=2621.945 | | E(DIHE)=1810.515 E(IMPR)=193.217 E(VDW )=579.862 E(ELEC)=-20683.184 | | E(HARM)=0.000 E(CDIH)=15.219 E(NCS )=0.000 E(NOE )=99.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3352.673 E(kin)=8767.256 temperature=499.874 | | Etotal =-12119.929 grad(E)=36.127 E(BOND)=3275.968 E(ANGL)=2593.491 | | E(DIHE)=1830.563 E(IMPR)=191.368 E(VDW )=543.410 E(ELEC)=-20668.730 | | E(HARM)=0.000 E(CDIH)=21.203 E(NCS )=0.000 E(NOE )=92.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.081 E(kin)=59.722 temperature=3.405 | | Etotal =65.445 grad(E)=0.347 E(BOND)=54.175 E(ANGL)=47.249 | | E(DIHE)=10.176 E(IMPR)=7.706 E(VDW )=39.493 E(ELEC)=49.694 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=9.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3707.185 E(kin)=8756.613 temperature=499.267 | | Etotal =-12463.798 grad(E)=35.992 E(BOND)=3291.070 E(ANGL)=2616.585 | | E(DIHE)=1850.396 E(IMPR)=187.578 E(VDW )=694.039 E(ELEC)=-21214.446 | | E(HARM)=0.000 E(CDIH)=20.118 E(NCS )=0.000 E(NOE )=90.861 | | 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 1400 steps ----------------------- | E(kin)+E(total)=512.519 E(kin)=71.942 temperature=4.102 | | Etotal =486.245 grad(E)=0.466 E(BOND)=76.558 E(ANGL)=82.311 | | E(DIHE)=22.186 E(IMPR)=13.756 E(VDW )=252.235 E(ELEC)=622.558 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=10.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3432.911 E(kin)=8827.143 temperature=503.288 | | Etotal =-12260.053 grad(E)=35.769 E(BOND)=3214.792 E(ANGL)=2509.934 | | E(DIHE)=1804.841 E(IMPR)=188.325 E(VDW )=514.948 E(ELEC)=-20601.101 | | E(HARM)=0.000 E(CDIH)=22.165 E(NCS )=0.000 E(NOE )=86.044 | | 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)=-3406.656 E(kin)=8779.428 temperature=500.568 | | Etotal =-12186.085 grad(E)=36.014 E(BOND)=3255.331 E(ANGL)=2598.744 | | E(DIHE)=1806.495 E(IMPR)=194.616 E(VDW )=552.264 E(ELEC)=-20707.575 | | E(HARM)=0.000 E(CDIH)=19.084 E(NCS )=0.000 E(NOE )=94.956 | | 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)=21.874 E(kin)=63.039 temperature=3.594 | | Etotal =64.132 grad(E)=0.331 E(BOND)=51.312 E(ANGL)=55.293 | | E(DIHE)=9.333 E(IMPR)=4.796 E(VDW )=30.523 E(ELEC)=51.615 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=9.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3696.822 E(kin)=8757.400 temperature=499.312 | | Etotal =-12454.221 grad(E)=35.993 E(BOND)=3289.838 E(ANGL)=2615.970 | | E(DIHE)=1848.883 E(IMPR)=187.821 E(VDW )=689.150 E(ELEC)=-21196.968 | | E(HARM)=0.000 E(CDIH)=20.083 E(NCS )=0.000 E(NOE )=91.002 | | 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 1450 steps ----------------------- | E(kin)+E(total)=506.597 E(kin)=71.774 temperature=4.092 | | Etotal =480.615 grad(E)=0.462 E(BOND)=76.108 E(ANGL)=81.594 | | E(DIHE)=23.289 E(IMPR)=13.607 E(VDW )=249.259 E(ELEC)=618.756 | | E(HARM)=0.000 E(CDIH)=5.171 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 716737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3345.631 E(kin)=8845.522 temperature=504.336 | | Etotal =-12191.152 grad(E)=35.669 E(BOND)=3233.102 E(ANGL)=2591.561 | | E(DIHE)=1809.914 E(IMPR)=192.184 E(VDW )=500.742 E(ELEC)=-20646.909 | | E(HARM)=0.000 E(CDIH)=24.475 E(NCS )=0.000 E(NOE )=103.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3366.468 E(kin)=8757.805 temperature=499.335 | | Etotal =-12124.273 grad(E)=36.008 E(BOND)=3261.531 E(ANGL)=2603.219 | | E(DIHE)=1817.853 E(IMPR)=189.069 E(VDW )=484.150 E(ELEC)=-20589.751 | | E(HARM)=0.000 E(CDIH)=18.475 E(NCS )=0.000 E(NOE )=91.182 | | 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)=33.148 E(kin)=54.372 temperature=3.100 | | Etotal =54.277 grad(E)=0.299 E(BOND)=46.749 E(ANGL)=58.065 | | E(DIHE)=7.590 E(IMPR)=5.900 E(VDW )=18.245 E(ELEC)=59.346 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=10.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3685.810 E(kin)=8757.413 temperature=499.312 | | Etotal =-12443.223 grad(E)=35.993 E(BOND)=3288.894 E(ANGL)=2615.545 | | E(DIHE)=1847.848 E(IMPR)=187.862 E(VDW )=682.317 E(ELEC)=-21176.727 | | E(HARM)=0.000 E(CDIH)=20.029 E(NCS )=0.000 E(NOE )=91.008 | | 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 1500 steps ----------------------- | E(kin)+E(total)=501.637 E(kin)=71.263 temperature=4.063 | | Etotal =476.337 grad(E)=0.458 E(BOND)=75.485 E(ANGL)=80.952 | | E(DIHE)=23.606 E(IMPR)=13.424 E(VDW )=247.839 E(ELEC)=618.138 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=10.052 | | 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 717563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3395.919 E(kin)=8702.465 temperature=496.179 | | Etotal =-12098.384 grad(E)=35.977 E(BOND)=3286.102 E(ANGL)=2669.027 | | E(DIHE)=1829.569 E(IMPR)=203.236 E(VDW )=597.382 E(ELEC)=-20802.816 | | E(HARM)=0.000 E(CDIH)=25.031 E(NCS )=0.000 E(NOE )=94.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3327.018 E(kin)=8772.555 temperature=500.176 | | Etotal =-12099.573 grad(E)=35.994 E(BOND)=3263.744 E(ANGL)=2604.115 | | E(DIHE)=1822.929 E(IMPR)=192.974 E(VDW )=589.574 E(ELEC)=-20683.202 | | E(HARM)=0.000 E(CDIH)=18.920 E(NCS )=0.000 E(NOE )=91.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.813 E(kin)=61.066 temperature=3.482 | | Etotal =71.615 grad(E)=0.256 E(BOND)=51.247 E(ANGL)=41.554 | | E(DIHE)=5.214 E(IMPR)=6.135 E(VDW )=36.812 E(ELEC)=68.095 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=11.621 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3674.236 E(kin)=8757.902 temperature=499.340 | | Etotal =-12432.138 grad(E)=35.993 E(BOND)=3288.083 E(ANGL)=2615.176 | | E(DIHE)=1847.044 E(IMPR)=188.027 E(VDW )=679.325 E(ELEC)=-21160.807 | | E(HARM)=0.000 E(CDIH)=19.993 E(NCS )=0.000 E(NOE )=91.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=497.591 E(kin)=71.007 temperature=4.049 | | Etotal =472.684 grad(E)=0.453 E(BOND)=74.958 E(ANGL)=80.010 | | E(DIHE)=23.655 E(IMPR)=13.282 E(VDW )=244.449 E(ELEC)=614.429 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=10.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3318.697 E(kin)=8751.964 temperature=499.002 | | Etotal =-12070.661 grad(E)=36.030 E(BOND)=3286.579 E(ANGL)=2602.641 | | E(DIHE)=1802.682 E(IMPR)=195.267 E(VDW )=567.149 E(ELEC)=-20656.450 | | E(HARM)=0.000 E(CDIH)=19.021 E(NCS )=0.000 E(NOE )=112.449 | | 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)=-3357.706 E(kin)=8762.201 temperature=499.585 | | Etotal =-12119.908 grad(E)=35.919 E(BOND)=3253.413 E(ANGL)=2593.204 | | E(DIHE)=1817.597 E(IMPR)=199.298 E(VDW )=577.464 E(ELEC)=-20673.189 | | E(HARM)=0.000 E(CDIH)=18.779 E(NCS )=0.000 E(NOE )=93.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.930 E(kin)=41.374 temperature=2.359 | | Etotal =48.318 grad(E)=0.147 E(BOND)=41.400 E(ANGL)=31.683 | | E(DIHE)=12.435 E(IMPR)=8.206 E(VDW )=24.864 E(ELEC)=62.721 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=9.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3664.344 E(kin)=8758.036 temperature=499.348 | | Etotal =-12422.380 grad(E)=35.991 E(BOND)=3287.000 E(ANGL)=2614.489 | | E(DIHE)=1846.124 E(IMPR)=188.379 E(VDW )=676.142 E(ELEC)=-21145.569 | | E(HARM)=0.000 E(CDIH)=19.955 E(NCS )=0.000 E(NOE )=91.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=492.866 E(kin)=70.274 temperature=4.007 | | Etotal =468.478 grad(E)=0.447 E(BOND)=74.384 E(ANGL)=79.042 | | E(DIHE)=23.940 E(IMPR)=13.298 E(VDW )=241.291 E(ELEC)=610.775 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=10.093 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3288.918 E(kin)=8866.551 temperature=505.535 | | Etotal =-12155.469 grad(E)=35.465 E(BOND)=3167.108 E(ANGL)=2624.442 | | E(DIHE)=1838.998 E(IMPR)=184.047 E(VDW )=653.092 E(ELEC)=-20730.635 | | E(HARM)=0.000 E(CDIH)=18.122 E(NCS )=0.000 E(NOE )=89.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3325.679 E(kin)=8766.833 temperature=499.849 | | Etotal =-12092.512 grad(E)=35.969 E(BOND)=3252.393 E(ANGL)=2606.665 | | E(DIHE)=1808.110 E(IMPR)=180.771 E(VDW )=584.553 E(ELEC)=-20633.444 | | E(HARM)=0.000 E(CDIH)=20.474 E(NCS )=0.000 E(NOE )=87.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.418 E(kin)=50.160 temperature=2.860 | | Etotal =53.261 grad(E)=0.201 E(BOND)=50.942 E(ANGL)=36.102 | | E(DIHE)=15.711 E(IMPR)=8.105 E(VDW )=33.505 E(ELEC)=48.111 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=5.695 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3654.082 E(kin)=8758.303 temperature=499.363 | | Etotal =-12412.384 grad(E)=35.990 E(BOND)=3285.951 E(ANGL)=2614.252 | | E(DIHE)=1844.972 E(IMPR)=188.149 E(VDW )=673.367 E(ELEC)=-21130.050 | | E(HARM)=0.000 E(CDIH)=19.971 E(NCS )=0.000 E(NOE )=91.003 | | 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 1650 steps ----------------------- | E(kin)+E(total)=488.818 E(kin)=69.766 temperature=3.978 | | Etotal =464.871 grad(E)=0.441 E(BOND)=74.021 E(ANGL)=78.100 | | E(DIHE)=24.611 E(IMPR)=13.236 E(VDW )=238.196 E(ELEC)=607.880 | | E(HARM)=0.000 E(CDIH)=5.129 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 723730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3419.988 E(kin)=8836.637 temperature=503.829 | | Etotal =-12256.625 grad(E)=35.611 E(BOND)=3238.796 E(ANGL)=2564.628 | | E(DIHE)=1814.007 E(IMPR)=167.154 E(VDW )=625.243 E(ELEC)=-20788.974 | | E(HARM)=0.000 E(CDIH)=20.987 E(NCS )=0.000 E(NOE )=101.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3391.376 E(kin)=8786.051 temperature=500.945 | | Etotal =-12177.426 grad(E)=35.836 E(BOND)=3239.231 E(ANGL)=2578.150 | | E(DIHE)=1819.512 E(IMPR)=172.263 E(VDW )=655.222 E(ELEC)=-20751.936 | | E(HARM)=0.000 E(CDIH)=18.481 E(NCS )=0.000 E(NOE )=91.651 | | 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)=42.272 E(kin)=57.185 temperature=3.260 | | Etotal =59.916 grad(E)=0.289 E(BOND)=43.446 E(ANGL)=53.390 | | E(DIHE)=7.776 E(IMPR)=5.705 E(VDW )=25.025 E(ELEC)=33.620 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=6.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3646.355 E(kin)=8759.119 temperature=499.410 | | Etotal =-12405.474 grad(E)=35.986 E(BOND)=3284.577 E(ANGL)=2613.191 | | E(DIHE)=1844.223 E(IMPR)=187.682 E(VDW )=672.833 E(ELEC)=-21118.929 | | E(HARM)=0.000 E(CDIH)=19.927 E(NCS )=0.000 E(NOE )=91.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=483.671 E(kin)=69.587 temperature=3.968 | | Etotal =459.815 grad(E)=0.438 E(BOND)=73.728 E(ANGL)=77.725 | | E(DIHE)=24.662 E(IMPR)=13.349 E(VDW )=234.727 E(ELEC)=602.300 | | E(HARM)=0.000 E(CDIH)=5.142 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 725713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3481.089 E(kin)=8776.859 temperature=500.421 | | Etotal =-12257.947 grad(E)=35.819 E(BOND)=3158.973 E(ANGL)=2598.626 | | E(DIHE)=1802.341 E(IMPR)=202.312 E(VDW )=576.985 E(ELEC)=-20694.837 | | E(HARM)=0.000 E(CDIH)=24.347 E(NCS )=0.000 E(NOE )=73.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3443.090 E(kin)=8776.170 temperature=500.382 | | Etotal =-12219.261 grad(E)=35.779 E(BOND)=3229.431 E(ANGL)=2584.250 | | E(DIHE)=1799.437 E(IMPR)=190.416 E(VDW )=667.631 E(ELEC)=-20805.102 | | E(HARM)=0.000 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=94.008 | | 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)=24.237 E(kin)=46.447 temperature=2.648 | | Etotal =51.601 grad(E)=0.244 E(BOND)=42.713 E(ANGL)=49.581 | | E(DIHE)=13.765 E(IMPR)=8.380 E(VDW )=57.308 E(ELEC)=55.841 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=6.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3640.548 E(kin)=8759.606 temperature=499.437 | | Etotal =-12400.153 grad(E)=35.980 E(BOND)=3283.001 E(ANGL)=2612.364 | | E(DIHE)=1842.944 E(IMPR)=187.760 E(VDW )=672.684 E(ELEC)=-21109.962 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=91.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=477.930 E(kin)=69.092 temperature=3.939 | | Etotal =454.343 grad(E)=0.435 E(BOND)=73.601 E(ANGL)=77.215 | | E(DIHE)=25.532 E(IMPR)=13.241 E(VDW )=231.553 E(ELEC)=596.006 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=9.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3468.040 E(kin)=8730.569 temperature=497.782 | | Etotal =-12198.608 grad(E)=35.818 E(BOND)=3222.910 E(ANGL)=2614.451 | | E(DIHE)=1819.900 E(IMPR)=205.349 E(VDW )=535.123 E(ELEC)=-20719.123 | | E(HARM)=0.000 E(CDIH)=22.316 E(NCS )=0.000 E(NOE )=100.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3426.567 E(kin)=8766.766 temperature=499.846 | | Etotal =-12193.332 grad(E)=35.804 E(BOND)=3217.912 E(ANGL)=2615.194 | | E(DIHE)=1809.887 E(IMPR)=206.713 E(VDW )=587.642 E(ELEC)=-20738.300 | | E(HARM)=0.000 E(CDIH)=21.394 E(NCS )=0.000 E(NOE )=86.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.501 E(kin)=42.678 temperature=2.433 | | Etotal =47.867 grad(E)=0.143 E(BOND)=31.085 E(ANGL)=34.559 | | E(DIHE)=6.660 E(IMPR)=2.955 E(VDW )=34.518 E(ELEC)=24.703 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=11.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3634.604 E(kin)=8759.805 temperature=499.449 | | Etotal =-12394.408 grad(E)=35.975 E(BOND)=3281.193 E(ANGL)=2612.442 | | E(DIHE)=1842.026 E(IMPR)=188.286 E(VDW )=670.322 E(ELEC)=-21099.638 | | E(HARM)=0.000 E(CDIH)=19.989 E(NCS )=0.000 E(NOE )=90.972 | | 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 1800 steps ----------------------- | E(kin)+E(total)=472.589 E(kin)=68.506 temperature=3.906 | | Etotal =449.347 grad(E)=0.431 E(BOND)=73.538 E(ANGL)=76.354 | | E(DIHE)=25.779 E(IMPR)=13.431 E(VDW )=228.814 E(ELEC)=590.849 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=9.931 | | 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 728397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3450.360 E(kin)=8717.954 temperature=497.063 | | Etotal =-12168.314 grad(E)=35.887 E(BOND)=3222.035 E(ANGL)=2595.756 | | E(DIHE)=1843.331 E(IMPR)=200.167 E(VDW )=515.190 E(ELEC)=-20650.692 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=95.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3448.295 E(kin)=8767.730 temperature=499.901 | | Etotal =-12216.025 grad(E)=35.778 E(BOND)=3223.962 E(ANGL)=2588.683 | | E(DIHE)=1818.309 E(IMPR)=203.525 E(VDW )=564.745 E(ELEC)=-20727.566 | | E(HARM)=0.000 E(CDIH)=18.657 E(NCS )=0.000 E(NOE )=93.660 | | 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)=19.682 E(kin)=39.960 temperature=2.278 | | Etotal =43.280 grad(E)=0.238 E(BOND)=36.155 E(ANGL)=26.121 | | E(DIHE)=14.280 E(IMPR)=3.820 E(VDW )=46.421 E(ELEC)=39.147 | | E(HARM)=0.000 E(CDIH)=4.706 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 1850 steps ----------------------------- | E(kin)+E(total)=-3629.568 E(kin)=8760.019 temperature=499.461 | | Etotal =-12389.587 grad(E)=35.970 E(BOND)=3279.646 E(ANGL)=2611.800 | | E(DIHE)=1841.385 E(IMPR)=188.698 E(VDW )=667.469 E(ELEC)=-21089.582 | | E(HARM)=0.000 E(CDIH)=19.953 E(NCS )=0.000 E(NOE )=91.045 | | 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 1850 steps ----------------------- | E(kin)+E(total)=467.148 E(kin)=67.905 temperature=3.872 | | Etotal =444.233 grad(E)=0.428 E(BOND)=73.370 E(ANGL)=75.535 | | E(DIHE)=25.824 E(IMPR)=13.491 E(VDW )=226.478 E(ELEC)=585.960 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=9.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3403.231 E(kin)=8760.476 temperature=499.487 | | Etotal =-12163.707 grad(E)=36.101 E(BOND)=3260.107 E(ANGL)=2614.316 | | E(DIHE)=1817.152 E(IMPR)=205.106 E(VDW )=523.759 E(ELEC)=-20689.137 | | E(HARM)=0.000 E(CDIH)=13.325 E(NCS )=0.000 E(NOE )=91.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3432.944 E(kin)=8765.644 temperature=499.782 | | Etotal =-12198.587 grad(E)=35.688 E(BOND)=3216.261 E(ANGL)=2598.659 | | E(DIHE)=1825.981 E(IMPR)=205.413 E(VDW )=552.404 E(ELEC)=-20705.890 | | E(HARM)=0.000 E(CDIH)=17.272 E(NCS )=0.000 E(NOE )=91.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.090 E(kin)=58.357 temperature=3.327 | | Etotal =62.523 grad(E)=0.327 E(BOND)=53.203 E(ANGL)=56.327 | | E(DIHE)=8.913 E(IMPR)=7.902 E(VDW )=20.446 E(ELEC)=36.566 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=7.633 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3624.394 E(kin)=8760.167 temperature=499.469 | | Etotal =-12384.561 grad(E)=35.962 E(BOND)=3277.978 E(ANGL)=2611.454 | | E(DIHE)=1840.979 E(IMPR)=189.138 E(VDW )=664.441 E(ELEC)=-21079.485 | | E(HARM)=0.000 E(CDIH)=19.882 E(NCS )=0.000 E(NOE )=91.052 | | 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 1900 steps ----------------------- | E(kin)+E(total)=462.056 E(kin)=67.677 temperature=3.859 | | Etotal =439.531 grad(E)=0.428 E(BOND)=73.613 E(ANGL)=75.122 | | E(DIHE)=25.642 E(IMPR)=13.639 E(VDW )=224.261 E(ELEC)=581.482 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=9.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3450.132 E(kin)=8839.465 temperature=503.991 | | Etotal =-12289.597 grad(E)=35.864 E(BOND)=3228.967 E(ANGL)=2595.086 | | E(DIHE)=1812.433 E(IMPR)=191.756 E(VDW )=571.236 E(ELEC)=-20806.389 | | E(HARM)=0.000 E(CDIH)=23.320 E(NCS )=0.000 E(NOE )=93.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3439.238 E(kin)=8778.128 temperature=500.493 | | Etotal =-12217.366 grad(E)=35.629 E(BOND)=3229.670 E(ANGL)=2588.574 | | E(DIHE)=1825.213 E(IMPR)=192.625 E(VDW )=530.048 E(ELEC)=-20694.512 | | E(HARM)=0.000 E(CDIH)=18.885 E(NCS )=0.000 E(NOE )=92.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.789 E(kin)=57.549 temperature=3.281 | | Etotal =59.459 grad(E)=0.374 E(BOND)=37.437 E(ANGL)=45.271 | | E(DIHE)=7.643 E(IMPR)=4.426 E(VDW )=26.276 E(ELEC)=41.236 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=8.184 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3619.646 E(kin)=8760.627 temperature=499.496 | | Etotal =-12380.274 grad(E)=35.954 E(BOND)=3276.740 E(ANGL)=2610.868 | | E(DIHE)=1840.575 E(IMPR)=189.227 E(VDW )=660.995 E(ELEC)=-21069.614 | | E(HARM)=0.000 E(CDIH)=19.857 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 1950 steps ----------------------- | E(kin)+E(total)=457.036 E(kin)=67.496 temperature=3.848 | | Etotal =434.768 grad(E)=0.430 E(BOND)=73.309 E(ANGL)=74.594 | | E(DIHE)=25.463 E(IMPR)=13.493 E(VDW )=222.423 E(ELEC)=577.233 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=9.798 | | 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 731878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3453.101 E(kin)=8766.904 temperature=499.854 | | Etotal =-12220.006 grad(E)=35.510 E(BOND)=3241.204 E(ANGL)=2557.205 | | E(DIHE)=1813.147 E(IMPR)=189.086 E(VDW )=681.762 E(ELEC)=-20803.856 | | E(HARM)=0.000 E(CDIH)=23.419 E(NCS )=0.000 E(NOE )=78.028 | | 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)=-3479.953 E(kin)=8766.570 temperature=499.834 | | Etotal =-12246.523 grad(E)=35.648 E(BOND)=3219.563 E(ANGL)=2587.995 | | E(DIHE)=1813.458 E(IMPR)=192.638 E(VDW )=664.019 E(ELEC)=-20835.121 | | E(HARM)=0.000 E(CDIH)=20.601 E(NCS )=0.000 E(NOE )=90.324 | | 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)=17.172 E(kin)=53.526 temperature=3.052 | | Etotal =55.467 grad(E)=0.289 E(BOND)=46.671 E(ANGL)=42.825 | | E(DIHE)=13.108 E(IMPR)=8.985 E(VDW )=45.830 E(ELEC)=40.808 | | E(HARM)=0.000 E(CDIH)=6.214 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 2000 steps ----------------------------- | E(kin)+E(total)=-3616.154 E(kin)=8760.776 temperature=499.504 | | Etotal =-12376.930 grad(E)=35.946 E(BOND)=3275.310 E(ANGL)=2610.296 | | E(DIHE)=1839.897 E(IMPR)=189.313 E(VDW )=661.070 E(ELEC)=-21063.752 | | E(HARM)=0.000 E(CDIH)=19.875 E(NCS )=0.000 E(NOE )=91.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=451.822 E(kin)=67.188 temperature=3.831 | | Etotal =429.896 grad(E)=0.430 E(BOND)=73.308 E(ANGL)=74.053 | | E(DIHE)=25.580 E(IMPR)=13.409 E(VDW )=219.746 E(ELEC)=571.183 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=9.734 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.00548 0.01330 0.00868 ang. mom. [amu A/ps] : 81120.29906 116544.47836 374635.19629 kin. ener. [Kcal/mol] : 0.09925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/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 14962 exclusions, 5043 interactions(1-4) and 9919 GB exclusions NBONDS: found 732591 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)=-609.062 E(kin)=8854.244 temperature=504.833 | | Etotal =-9463.306 grad(E)=44.743 E(BOND)=4653.103 E(ANGL)=2617.607 | | E(DIHE)=3021.911 E(IMPR)=264.720 E(VDW )=681.762 E(ELEC)=-20803.856 | | E(HARM)=0.000 E(CDIH)=23.419 E(NCS )=0.000 E(NOE )=78.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2156.434 E(kin)=8786.734 temperature=500.984 | | Etotal =-10943.168 grad(E)=39.205 E(BOND)=3274.109 E(ANGL)=2547.325 | | E(DIHE)=2889.903 E(IMPR)=226.424 E(VDW )=571.716 E(ELEC)=-20575.754 | | E(HARM)=0.000 E(CDIH)=27.174 E(NCS )=0.000 E(NOE )=95.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1796.645 E(kin)=8947.448 temperature=510.147 | | Etotal =-10744.093 grad(E)=39.481 E(BOND)=3419.605 E(ANGL)=2563.250 | | E(DIHE)=2930.878 E(IMPR)=242.319 E(VDW )=624.005 E(ELEC)=-20647.867 | | E(HARM)=0.000 E(CDIH)=23.367 E(NCS )=0.000 E(NOE )=100.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=350.419 E(kin)=265.255 temperature=15.124 | | Etotal =217.866 grad(E)=1.127 E(BOND)=158.080 E(ANGL)=86.660 | | E(DIHE)=44.769 E(IMPR)=8.443 E(VDW )=43.101 E(ELEC)=58.679 | | E(HARM)=0.000 E(CDIH)=6.691 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 731743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2193.015 E(kin)=8643.546 temperature=492.820 | | Etotal =-10836.561 grad(E)=39.224 E(BOND)=3440.156 E(ANGL)=2554.662 | | E(DIHE)=2891.706 E(IMPR)=233.970 E(VDW )=623.263 E(ELEC)=-20704.293 | | E(HARM)=0.000 E(CDIH)=16.541 E(NCS )=0.000 E(NOE )=107.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2173.633 E(kin)=8771.003 temperature=500.087 | | Etotal =-10944.636 grad(E)=39.042 E(BOND)=3339.294 E(ANGL)=2539.079 | | E(DIHE)=2900.896 E(IMPR)=231.641 E(VDW )=526.920 E(ELEC)=-20605.438 | | E(HARM)=0.000 E(CDIH)=25.868 E(NCS )=0.000 E(NOE )=97.102 | | 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)=25.623 E(kin)=78.249 temperature=4.461 | | Etotal =77.924 grad(E)=0.313 E(BOND)=66.709 E(ANGL)=39.855 | | E(DIHE)=11.427 E(IMPR)=8.412 E(VDW )=66.527 E(ELEC)=95.966 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=6.817 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1985.139 E(kin)=8859.226 temperature=505.117 | | Etotal =-10844.365 grad(E)=39.261 E(BOND)=3379.450 E(ANGL)=2551.164 | | E(DIHE)=2915.887 E(IMPR)=236.980 E(VDW )=575.463 E(ELEC)=-20626.652 | | E(HARM)=0.000 E(CDIH)=24.617 E(NCS )=0.000 E(NOE )=98.726 | | 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 100 steps ----------------------- | E(kin)+E(total)=311.857 E(kin)=214.534 temperature=12.232 | | Etotal =191.894 grad(E)=0.856 E(BOND)=127.797 E(ANGL)=68.522 | | E(DIHE)=35.946 E(IMPR)=9.977 E(VDW )=74.150 E(ELEC)=82.319 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=8.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2155.636 E(kin)=8802.460 temperature=501.881 | | Etotal =-10958.095 grad(E)=38.929 E(BOND)=3280.797 E(ANGL)=2541.814 | | E(DIHE)=2892.360 E(IMPR)=243.074 E(VDW )=580.216 E(ELEC)=-20627.677 | | E(HARM)=0.000 E(CDIH)=29.813 E(NCS )=0.000 E(NOE )=101.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2137.331 E(kin)=8769.410 temperature=499.996 | | Etotal =-10906.741 grad(E)=38.977 E(BOND)=3315.530 E(ANGL)=2527.920 | | E(DIHE)=2905.644 E(IMPR)=237.414 E(VDW )=585.976 E(ELEC)=-20603.661 | | E(HARM)=0.000 E(CDIH)=23.110 E(NCS )=0.000 E(NOE )=101.327 | | 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)=24.459 E(kin)=71.462 temperature=4.074 | | Etotal =73.960 grad(E)=0.389 E(BOND)=56.665 E(ANGL)=53.214 | | E(DIHE)=9.326 E(IMPR)=7.096 E(VDW )=28.867 E(ELEC)=31.306 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=5.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2035.870 E(kin)=8829.287 temperature=503.410 | | Etotal =-10865.157 grad(E)=39.166 E(BOND)=3358.143 E(ANGL)=2543.416 | | E(DIHE)=2912.473 E(IMPR)=237.125 E(VDW )=578.967 E(ELEC)=-20618.989 | | E(HARM)=0.000 E(CDIH)=24.115 E(NCS )=0.000 E(NOE )=99.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=264.921 E(kin)=184.873 temperature=10.541 | | Etotal =165.036 grad(E)=0.746 E(BOND)=113.430 E(ANGL)=64.762 | | E(DIHE)=30.228 E(IMPR)=9.120 E(VDW )=62.990 E(ELEC)=70.440 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=8.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2136.302 E(kin)=8808.569 temperature=502.229 | | Etotal =-10944.871 grad(E)=38.799 E(BOND)=3341.000 E(ANGL)=2514.471 | | E(DIHE)=2893.145 E(IMPR)=225.058 E(VDW )=490.762 E(ELEC)=-20535.596 | | E(HARM)=0.000 E(CDIH)=38.426 E(NCS )=0.000 E(NOE )=87.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2101.367 E(kin)=8767.499 temperature=499.887 | | Etotal =-10868.867 grad(E)=38.870 E(BOND)=3294.956 E(ANGL)=2531.975 | | E(DIHE)=2907.417 E(IMPR)=232.050 E(VDW )=559.114 E(ELEC)=-20516.112 | | E(HARM)=0.000 E(CDIH)=20.711 E(NCS )=0.000 E(NOE )=101.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.705 E(kin)=57.544 temperature=3.281 | | Etotal =65.925 grad(E)=0.173 E(BOND)=52.536 E(ANGL)=43.588 | | E(DIHE)=14.677 E(IMPR)=6.737 E(VDW )=31.579 E(ELEC)=33.566 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=8.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2052.244 E(kin)=8813.840 temperature=502.530 | | Etotal =-10866.084 grad(E)=39.092 E(BOND)=3342.346 E(ANGL)=2540.556 | | E(DIHE)=2911.209 E(IMPR)=235.856 E(VDW )=574.004 E(ELEC)=-20593.270 | | E(HARM)=0.000 E(CDIH)=23.264 E(NCS )=0.000 E(NOE )=99.950 | | 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 200 steps ----------------------- | E(kin)+E(total)=232.253 E(kin)=164.855 temperature=9.399 | | Etotal =146.686 grad(E)=0.664 E(BOND)=105.301 E(ANGL)=60.375 | | E(DIHE)=27.275 E(IMPR)=8.863 E(VDW )=57.437 E(ELEC)=77.378 | | E(HARM)=0.000 E(CDIH)=6.702 E(NCS )=0.000 E(NOE )=8.192 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.02925 0.04303 -0.00075 ang. mom. [amu A/ps] : -2923.44811 -62523.63785-301624.83800 kin. ener. [Kcal/mol] : 0.95188 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2640.613 E(kin)=8218.492 temperature=468.585 | | Etotal =-10859.106 grad(E)=38.185 E(BOND)=3273.100 E(ANGL)=2578.113 | | E(DIHE)=2893.145 E(IMPR)=315.081 E(VDW )=490.762 E(ELEC)=-20535.596 | | E(HARM)=0.000 E(CDIH)=38.426 E(NCS )=0.000 E(NOE )=87.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2980.853 E(kin)=8386.956 temperature=478.190 | | Etotal =-11367.808 grad(E)=36.186 E(BOND)=2897.231 E(ANGL)=2372.044 | | E(DIHE)=2888.176 E(IMPR)=270.465 E(VDW )=554.859 E(ELEC)=-20467.712 | | E(HARM)=0.000 E(CDIH)=19.930 E(NCS )=0.000 E(NOE )=97.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2952.787 E(kin)=8373.079 temperature=477.399 | | Etotal =-11325.866 grad(E)=36.180 E(BOND)=2935.134 E(ANGL)=2358.920 | | E(DIHE)=2896.097 E(IMPR)=267.437 E(VDW )=502.720 E(ELEC)=-20399.899 | | E(HARM)=0.000 E(CDIH)=17.959 E(NCS )=0.000 E(NOE )=95.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.214 E(kin)=100.442 temperature=5.727 | | Etotal =85.486 grad(E)=0.541 E(BOND)=69.891 E(ANGL)=63.088 | | E(DIHE)=8.276 E(IMPR)=14.043 E(VDW )=22.443 E(ELEC)=39.455 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=6.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3022.766 E(kin)=8393.894 temperature=478.586 | | Etotal =-11416.659 grad(E)=36.056 E(BOND)=2903.588 E(ANGL)=2347.987 | | E(DIHE)=2891.224 E(IMPR)=262.448 E(VDW )=492.719 E(ELEC)=-20426.623 | | E(HARM)=0.000 E(CDIH)=18.316 E(NCS )=0.000 E(NOE )=93.681 | | 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)=-3040.040 E(kin)=8335.707 temperature=475.268 | | Etotal =-11375.747 grad(E)=36.151 E(BOND)=2939.501 E(ANGL)=2341.206 | | E(DIHE)=2889.851 E(IMPR)=254.387 E(VDW )=527.701 E(ELEC)=-20444.679 | | E(HARM)=0.000 E(CDIH)=20.053 E(NCS )=0.000 E(NOE )=96.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.249 E(kin)=51.387 temperature=2.930 | | Etotal =56.683 grad(E)=0.295 E(BOND)=50.424 E(ANGL)=41.783 | | E(DIHE)=10.760 E(IMPR)=7.510 E(VDW )=38.157 E(ELEC)=46.588 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=5.920 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2996.413 E(kin)=8354.393 temperature=476.334 | | Etotal =-11350.806 grad(E)=36.166 E(BOND)=2937.317 E(ANGL)=2350.063 | | E(DIHE)=2892.974 E(IMPR)=260.912 E(VDW )=515.211 E(ELEC)=-20422.289 | | E(HARM)=0.000 E(CDIH)=19.006 E(NCS )=0.000 E(NOE )=95.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=82.455 E(kin)=81.937 temperature=4.672 | | Etotal =76.697 grad(E)=0.436 E(BOND)=60.979 E(ANGL)=54.235 | | E(DIHE)=10.094 E(IMPR)=13.015 E(VDW )=33.702 E(ELEC)=48.630 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=6.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2993.420 E(kin)=8384.920 temperature=478.074 | | Etotal =-11378.339 grad(E)=35.643 E(BOND)=2859.368 E(ANGL)=2341.730 | | E(DIHE)=2888.301 E(IMPR)=252.605 E(VDW )=571.141 E(ELEC)=-20408.401 | | E(HARM)=0.000 E(CDIH)=18.016 E(NCS )=0.000 E(NOE )=98.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2985.026 E(kin)=8326.739 temperature=474.757 | | Etotal =-11311.765 grad(E)=36.116 E(BOND)=2943.920 E(ANGL)=2358.426 | | E(DIHE)=2892.615 E(IMPR)=252.489 E(VDW )=560.217 E(ELEC)=-20431.210 | | E(HARM)=0.000 E(CDIH)=18.422 E(NCS )=0.000 E(NOE )=93.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.614 E(kin)=53.950 temperature=3.076 | | Etotal =57.649 grad(E)=0.340 E(BOND)=47.984 E(ANGL)=33.218 | | E(DIHE)=8.136 E(IMPR)=6.984 E(VDW )=45.762 E(ELEC)=50.561 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=8.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2992.617 E(kin)=8345.175 temperature=475.808 | | Etotal =-11337.792 grad(E)=36.149 E(BOND)=2939.518 E(ANGL)=2352.851 | | E(DIHE)=2892.854 E(IMPR)=258.104 E(VDW )=530.213 E(ELEC)=-20425.263 | | E(HARM)=0.000 E(CDIH)=18.811 E(NCS )=0.000 E(NOE )=95.119 | | 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 150 steps ----------------------- | E(kin)+E(total)=69.394 E(kin)=74.940 temperature=4.273 | | Etotal =73.267 grad(E)=0.407 E(BOND)=57.062 E(ANGL)=48.418 | | E(DIHE)=9.488 E(IMPR)=12.039 E(VDW )=43.651 E(ELEC)=49.461 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2893.346 E(kin)=8339.602 temperature=475.490 | | Etotal =-11232.948 grad(E)=36.236 E(BOND)=2944.959 E(ANGL)=2355.632 | | E(DIHE)=2932.847 E(IMPR)=285.139 E(VDW )=537.461 E(ELEC)=-20396.800 | | E(HARM)=0.000 E(CDIH)=21.557 E(NCS )=0.000 E(NOE )=86.257 | | 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)=-2929.718 E(kin)=8319.234 temperature=474.329 | | Etotal =-11248.951 grad(E)=36.111 E(BOND)=2935.051 E(ANGL)=2366.134 | | E(DIHE)=2894.503 E(IMPR)=266.741 E(VDW )=525.413 E(ELEC)=-20358.741 | | E(HARM)=0.000 E(CDIH)=19.578 E(NCS )=0.000 E(NOE )=102.369 | | 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)=33.786 E(kin)=51.759 temperature=2.951 | | Etotal =56.076 grad(E)=0.294 E(BOND)=41.519 E(ANGL)=47.102 | | E(DIHE)=17.137 E(IMPR)=6.568 E(VDW )=37.482 E(ELEC)=57.632 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=11.945 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2976.892 E(kin)=8338.690 temperature=475.438 | | Etotal =-11315.582 grad(E)=36.140 E(BOND)=2938.401 E(ANGL)=2356.172 | | E(DIHE)=2893.267 E(IMPR)=260.263 E(VDW )=529.013 E(ELEC)=-20408.632 | | E(HARM)=0.000 E(CDIH)=19.003 E(NCS )=0.000 E(NOE )=96.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=68.109 E(kin)=70.767 temperature=4.035 | | Etotal =79.323 grad(E)=0.382 E(BOND)=53.636 E(ANGL)=48.435 | | E(DIHE)=11.893 E(IMPR)=11.553 E(VDW )=42.244 E(ELEC)=59.117 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=9.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.02409 -0.02520 -0.07955 ang. mom. [amu A/ps] : -58665.53065 17711.55847 434110.56243 kin. ener. [Kcal/mol] : 2.65204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3102.929 E(kin)=8010.184 temperature=456.708 | | Etotal =-11113.113 grad(E)=35.768 E(BOND)=2888.472 E(ANGL)=2417.898 | | E(DIHE)=2932.847 E(IMPR)=399.195 E(VDW )=537.461 E(ELEC)=-20396.800 | | E(HARM)=0.000 E(CDIH)=21.557 E(NCS )=0.000 E(NOE )=86.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3680.817 E(kin)=7927.562 temperature=451.998 | | Etotal =-11608.379 grad(E)=34.075 E(BOND)=2590.067 E(ANGL)=2201.699 | | E(DIHE)=2873.004 E(IMPR)=296.529 E(VDW )=494.246 E(ELEC)=-20198.160 | | E(HARM)=0.000 E(CDIH)=16.205 E(NCS )=0.000 E(NOE )=118.032 | | 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)=-3571.985 E(kin)=7959.117 temperature=453.797 | | Etotal =-11531.102 grad(E)=34.465 E(BOND)=2725.100 E(ANGL)=2257.253 | | E(DIHE)=2899.098 E(IMPR)=313.708 E(VDW )=486.148 E(ELEC)=-20326.000 | | E(HARM)=0.000 E(CDIH)=17.340 E(NCS )=0.000 E(NOE )=96.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.315 E(kin)=89.077 temperature=5.079 | | Etotal =98.179 grad(E)=0.285 E(BOND)=59.565 E(ANGL)=60.066 | | E(DIHE)=14.765 E(IMPR)=23.373 E(VDW )=62.680 E(ELEC)=89.752 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=12.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3829.302 E(kin)=7921.654 temperature=451.661 | | Etotal =-11750.956 grad(E)=33.982 E(BOND)=2621.042 E(ANGL)=2224.562 | | E(DIHE)=2888.404 E(IMPR)=298.441 E(VDW )=519.196 E(ELEC)=-20419.909 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=105.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3783.379 E(kin)=7911.493 temperature=451.081 | | Etotal =-11694.872 grad(E)=34.153 E(BOND)=2690.882 E(ANGL)=2210.284 | | E(DIHE)=2890.148 E(IMPR)=288.021 E(VDW )=482.479 E(ELEC)=-20368.328 | | E(HARM)=0.000 E(CDIH)=17.069 E(NCS )=0.000 E(NOE )=94.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.033 E(kin)=37.710 temperature=2.150 | | Etotal =57.348 grad(E)=0.184 E(BOND)=54.909 E(ANGL)=34.788 | | E(DIHE)=16.326 E(IMPR)=9.205 E(VDW )=43.346 E(ELEC)=55.447 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=13.659 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3677.682 E(kin)=7935.305 temperature=452.439 | | Etotal =-11612.987 grad(E)=34.309 E(BOND)=2707.991 E(ANGL)=2233.768 | | E(DIHE)=2894.623 E(IMPR)=300.864 E(VDW )=484.314 E(ELEC)=-20347.164 | | E(HARM)=0.000 E(CDIH)=17.204 E(NCS )=0.000 E(NOE )=95.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.166 E(kin)=72.425 temperature=4.129 | | Etotal =114.757 grad(E)=0.286 E(BOND)=59.784 E(ANGL)=54.412 | | E(DIHE)=16.196 E(IMPR)=21.920 E(VDW )=53.918 E(ELEC)=77.542 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=12.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3915.053 E(kin)=7943.700 temperature=452.918 | | Etotal =-11858.753 grad(E)=33.924 E(BOND)=2593.051 E(ANGL)=2237.812 | | E(DIHE)=2877.210 E(IMPR)=297.592 E(VDW )=555.658 E(ELEC)=-20513.847 | | E(HARM)=0.000 E(CDIH)=14.965 E(NCS )=0.000 E(NOE )=78.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3836.610 E(kin)=7904.602 temperature=450.689 | | Etotal =-11741.212 grad(E)=34.083 E(BOND)=2685.330 E(ANGL)=2203.949 | | E(DIHE)=2878.411 E(IMPR)=300.539 E(VDW )=556.937 E(ELEC)=-20483.552 | | E(HARM)=0.000 E(CDIH)=17.851 E(NCS )=0.000 E(NOE )=99.321 | | 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)=34.846 E(kin)=48.119 temperature=2.744 | | Etotal =66.217 grad(E)=0.286 E(BOND)=44.170 E(ANGL)=34.325 | | E(DIHE)=10.670 E(IMPR)=6.513 E(VDW )=17.962 E(ELEC)=43.702 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=8.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3730.658 E(kin)=7925.071 temperature=451.856 | | Etotal =-11655.729 grad(E)=34.234 E(BOND)=2700.437 E(ANGL)=2223.829 | | E(DIHE)=2889.219 E(IMPR)=300.756 E(VDW )=508.522 E(ELEC)=-20392.627 | | E(HARM)=0.000 E(CDIH)=17.420 E(NCS )=0.000 E(NOE )=96.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.459 E(kin)=66.919 temperature=3.815 | | Etotal =117.876 grad(E)=0.305 E(BOND)=56.100 E(ANGL)=50.637 | | E(DIHE)=16.469 E(IMPR)=18.289 E(VDW )=56.725 E(ELEC)=93.695 | | E(HARM)=0.000 E(CDIH)=4.117 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 724273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3825.445 E(kin)=7902.380 temperature=450.562 | | Etotal =-11727.825 grad(E)=34.222 E(BOND)=2716.158 E(ANGL)=2264.461 | | E(DIHE)=2873.606 E(IMPR)=280.119 E(VDW )=574.416 E(ELEC)=-20554.790 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=104.472 | | 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)=-3893.815 E(kin)=7881.557 temperature=449.375 | | Etotal =-11775.372 grad(E)=33.984 E(BOND)=2683.718 E(ANGL)=2214.232 | | E(DIHE)=2882.696 E(IMPR)=303.131 E(VDW )=574.876 E(ELEC)=-20552.545 | | E(HARM)=0.000 E(CDIH)=16.812 E(NCS )=0.000 E(NOE )=101.709 | | 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)=48.006 E(kin)=56.350 temperature=3.213 | | Etotal =74.508 grad(E)=0.350 E(BOND)=43.931 E(ANGL)=34.323 | | E(DIHE)=8.754 E(IMPR)=7.835 E(VDW )=30.050 E(ELEC)=24.544 | | E(HARM)=0.000 E(CDIH)=3.304 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 200 steps ----------------------------- | E(kin)+E(total)=-3771.448 E(kin)=7914.192 temperature=451.235 | | Etotal =-11685.640 grad(E)=34.171 E(BOND)=2696.257 E(ANGL)=2221.430 | | E(DIHE)=2887.588 E(IMPR)=301.350 E(VDW )=525.110 E(ELEC)=-20432.606 | | E(HARM)=0.000 E(CDIH)=17.268 E(NCS )=0.000 E(NOE )=97.964 | | 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 200 steps ----------------------- | E(kin)+E(total)=152.413 E(kin)=67.138 temperature=3.828 | | Etotal =120.386 grad(E)=0.335 E(BOND)=53.808 E(ANGL)=47.274 | | E(DIHE)=15.184 E(IMPR)=16.348 E(VDW )=58.861 E(ELEC)=107.377 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=11.167 | | 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] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.03253 -0.02653 0.03205 ang. mom. [amu A/ps] : -50385.12773-376209.32910 208446.94009 kin. ener. [Kcal/mol] : 0.98064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4148.995 E(kin)=7459.135 temperature=425.290 | | Etotal =-11608.130 grad(E)=33.874 E(BOND)=2667.371 E(ANGL)=2320.896 | | E(DIHE)=2873.606 E(IMPR)=392.167 E(VDW )=574.416 E(ELEC)=-20554.790 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=104.472 | | 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 723313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4597.556 E(kin)=7439.793 temperature=424.187 | | Etotal =-12037.350 grad(E)=33.026 E(BOND)=2519.045 E(ANGL)=2111.110 | | E(DIHE)=2850.509 E(IMPR)=323.808 E(VDW )=453.574 E(ELEC)=-20391.490 | | E(HARM)=0.000 E(CDIH)=10.927 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4460.568 E(kin)=7508.131 temperature=428.083 | | Etotal =-11968.699 grad(E)=33.018 E(BOND)=2552.831 E(ANGL)=2112.818 | | E(DIHE)=2879.793 E(IMPR)=335.119 E(VDW )=529.649 E(ELEC)=-20494.658 | | E(HARM)=0.000 E(CDIH)=16.885 E(NCS )=0.000 E(NOE )=98.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.677 E(kin)=67.714 temperature=3.861 | | Etotal =111.744 grad(E)=0.305 E(BOND)=49.611 E(ANGL)=46.316 | | E(DIHE)=12.326 E(IMPR)=22.868 E(VDW )=38.131 E(ELEC)=40.393 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=10.768 | | 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 723045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4518.125 E(kin)=7440.199 temperature=424.210 | | Etotal =-11958.325 grad(E)=33.208 E(BOND)=2536.166 E(ANGL)=2096.772 | | E(DIHE)=2857.511 E(IMPR)=318.871 E(VDW )=652.636 E(ELEC)=-20552.291 | | E(HARM)=0.000 E(CDIH)=24.014 E(NCS )=0.000 E(NOE )=107.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4584.920 E(kin)=7444.937 temperature=424.480 | | Etotal =-12029.857 grad(E)=32.871 E(BOND)=2518.213 E(ANGL)=2078.944 | | E(DIHE)=2875.302 E(IMPR)=307.344 E(VDW )=503.489 E(ELEC)=-20436.388 | | E(HARM)=0.000 E(CDIH)=19.968 E(NCS )=0.000 E(NOE )=103.272 | | 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)=38.118 E(kin)=45.725 temperature=2.607 | | Etotal =61.095 grad(E)=0.245 E(BOND)=39.354 E(ANGL)=41.471 | | E(DIHE)=15.829 E(IMPR)=11.057 E(VDW )=51.627 E(ELEC)=48.924 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=8.021 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4522.744 E(kin)=7476.534 temperature=426.282 | | Etotal =-11999.278 grad(E)=32.945 E(BOND)=2535.522 E(ANGL)=2095.881 | | E(DIHE)=2877.547 E(IMPR)=321.232 E(VDW )=516.569 E(ELEC)=-20465.523 | | E(HARM)=0.000 E(CDIH)=18.426 E(NCS )=0.000 E(NOE )=101.067 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.458 E(kin)=65.851 temperature=3.755 | | Etotal =95.104 grad(E)=0.287 E(BOND)=48.006 E(ANGL)=47.110 | | E(DIHE)=14.363 E(IMPR)=22.704 E(VDW )=47.231 E(ELEC)=53.492 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=9.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4615.069 E(kin)=7483.319 temperature=426.669 | | Etotal =-12098.388 grad(E)=32.629 E(BOND)=2456.511 E(ANGL)=2126.701 | | E(DIHE)=2902.547 E(IMPR)=309.365 E(VDW )=532.787 E(ELEC)=-20547.610 | | E(HARM)=0.000 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=105.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4579.676 E(kin)=7465.597 temperature=425.658 | | Etotal =-12045.273 grad(E)=32.846 E(BOND)=2526.692 E(ANGL)=2120.299 | | E(DIHE)=2877.446 E(IMPR)=312.242 E(VDW )=568.485 E(ELEC)=-20562.047 | | E(HARM)=0.000 E(CDIH)=17.565 E(NCS )=0.000 E(NOE )=94.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.479 E(kin)=46.755 temperature=2.666 | | Etotal =53.111 grad(E)=0.238 E(BOND)=55.051 E(ANGL)=31.046 | | E(DIHE)=9.984 E(IMPR)=8.588 E(VDW )=53.559 E(ELEC)=49.665 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=8.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4541.721 E(kin)=7472.889 temperature=426.074 | | Etotal =-12014.610 grad(E)=32.912 E(BOND)=2532.579 E(ANGL)=2104.020 | | E(DIHE)=2877.514 E(IMPR)=318.235 E(VDW )=533.874 E(ELEC)=-20497.698 | | E(HARM)=0.000 E(CDIH)=18.139 E(NCS )=0.000 E(NOE )=98.727 | | 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 150 steps ----------------------- | E(kin)+E(total)=101.447 E(kin)=60.384 temperature=3.443 | | Etotal =86.256 grad(E)=0.275 E(BOND)=50.635 E(ANGL)=43.970 | | E(DIHE)=13.067 E(IMPR)=19.652 E(VDW )=55.157 E(ELEC)=69.284 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=9.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4617.481 E(kin)=7427.617 temperature=423.493 | | Etotal =-12045.097 grad(E)=32.749 E(BOND)=2569.579 E(ANGL)=2177.193 | | E(DIHE)=2884.110 E(IMPR)=327.414 E(VDW )=642.866 E(ELEC)=-20748.145 | | E(HARM)=0.000 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=89.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4647.185 E(kin)=7453.551 temperature=424.971 | | Etotal =-12100.736 grad(E)=32.707 E(BOND)=2527.898 E(ANGL)=2108.771 | | E(DIHE)=2906.496 E(IMPR)=313.237 E(VDW )=609.413 E(ELEC)=-20677.087 | | E(HARM)=0.000 E(CDIH)=15.615 E(NCS )=0.000 E(NOE )=94.922 | | 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)=23.240 E(kin)=46.843 temperature=2.671 | | Etotal =50.443 grad(E)=0.241 E(BOND)=47.255 E(ANGL)=46.869 | | E(DIHE)=11.282 E(IMPR)=9.645 E(VDW )=50.540 E(ELEC)=58.081 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=9.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4568.087 E(kin)=7468.054 temperature=425.798 | | Etotal =-12036.141 grad(E)=32.860 E(BOND)=2531.409 E(ANGL)=2105.208 | | E(DIHE)=2884.759 E(IMPR)=316.986 E(VDW )=552.759 E(ELEC)=-20542.545 | | E(HARM)=0.000 E(CDIH)=17.508 E(NCS )=0.000 E(NOE )=97.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.695 E(kin)=57.908 temperature=3.302 | | Etotal =87.218 grad(E)=0.282 E(BOND)=49.853 E(ANGL)=44.760 | | E(DIHE)=17.815 E(IMPR)=17.821 E(VDW )=63.168 E(ELEC)=102.359 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=10.015 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.03890 0.05849 0.04053 ang. mom. [amu A/ps] : -98979.49789-130000.21709 307674.95166 kin. ener. [Kcal/mol] : 2.31226 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4838.501 E(kin)=7056.308 temperature=402.322 | | Etotal =-11894.809 grad(E)=32.497 E(BOND)=2524.916 E(ANGL)=2241.179 | | E(DIHE)=2884.110 E(IMPR)=458.380 E(VDW )=642.866 E(ELEC)=-20748.145 | | E(HARM)=0.000 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=89.507 | | 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 724773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5385.791 E(kin)=7019.215 temperature=400.207 | | Etotal =-12405.006 grad(E)=31.627 E(BOND)=2386.264 E(ANGL)=1993.215 | | E(DIHE)=2881.247 E(IMPR)=329.962 E(VDW )=502.064 E(ELEC)=-20609.567 | | E(HARM)=0.000 E(CDIH)=12.695 E(NCS )=0.000 E(NOE )=99.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5205.035 E(kin)=7080.980 temperature=403.729 | | Etotal =-12286.015 grad(E)=31.885 E(BOND)=2432.526 E(ANGL)=2040.398 | | E(DIHE)=2881.868 E(IMPR)=364.163 E(VDW )=574.408 E(ELEC)=-20687.371 | | E(HARM)=0.000 E(CDIH)=15.575 E(NCS )=0.000 E(NOE )=92.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.799 E(kin)=55.871 temperature=3.186 | | Etotal =137.614 grad(E)=0.254 E(BOND)=42.675 E(ANGL)=63.363 | | E(DIHE)=16.437 E(IMPR)=25.957 E(VDW )=44.540 E(ELEC)=36.334 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=9.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5603.822 E(kin)=6980.328 temperature=397.990 | | Etotal =-12584.151 grad(E)=31.666 E(BOND)=2421.451 E(ANGL)=1958.960 | | E(DIHE)=2866.337 E(IMPR)=318.876 E(VDW )=589.181 E(ELEC)=-20839.630 | | E(HARM)=0.000 E(CDIH)=18.931 E(NCS )=0.000 E(NOE )=81.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5505.401 E(kin)=7041.967 temperature=401.505 | | Etotal =-12547.368 grad(E)=31.600 E(BOND)=2383.540 E(ANGL)=1978.696 | | E(DIHE)=2882.459 E(IMPR)=322.977 E(VDW )=500.599 E(ELEC)=-20724.799 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=92.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.138 E(kin)=46.001 temperature=2.623 | | Etotal =71.075 grad(E)=0.274 E(BOND)=36.010 E(ANGL)=27.362 | | E(DIHE)=8.296 E(IMPR)=12.040 E(VDW )=32.799 E(ELEC)=57.940 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=6.274 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5355.218 E(kin)=7061.474 temperature=402.617 | | Etotal =-12416.691 grad(E)=31.742 E(BOND)=2408.033 E(ANGL)=2009.547 | | E(DIHE)=2882.163 E(IMPR)=343.570 E(VDW )=537.504 E(ELEC)=-20706.085 | | E(HARM)=0.000 E(CDIH)=16.233 E(NCS )=0.000 E(NOE )=92.343 | | 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 100 steps ----------------------- | E(kin)+E(total)=198.416 E(kin)=54.766 temperature=3.123 | | Etotal =170.502 grad(E)=0.301 E(BOND)=46.464 E(ANGL)=57.737 | | E(DIHE)=13.023 E(IMPR)=28.870 E(VDW )=53.775 E(ELEC)=51.853 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=8.079 | | 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 724651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5514.494 E(kin)=6998.765 temperature=399.041 | | Etotal =-12513.259 grad(E)=31.609 E(BOND)=2394.907 E(ANGL)=1996.397 | | E(DIHE)=2864.597 E(IMPR)=327.040 E(VDW )=698.542 E(ELEC)=-20902.424 | | E(HARM)=0.000 E(CDIH)=16.315 E(NCS )=0.000 E(NOE )=91.367 | | 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)=-5574.693 E(kin)=7004.135 temperature=399.348 | | Etotal =-12578.828 grad(E)=31.564 E(BOND)=2383.607 E(ANGL)=1962.212 | | E(DIHE)=2874.331 E(IMPR)=332.463 E(VDW )=690.274 E(ELEC)=-20932.682 | | E(HARM)=0.000 E(CDIH)=16.436 E(NCS )=0.000 E(NOE )=94.530 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.882 E(kin)=53.150 temperature=3.030 | | Etotal =64.458 grad(E)=0.222 E(BOND)=47.428 E(ANGL)=29.417 | | E(DIHE)=9.840 E(IMPR)=10.661 E(VDW )=31.558 E(ELEC)=29.799 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=10.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5428.376 E(kin)=7042.361 temperature=401.527 | | Etotal =-12470.737 grad(E)=31.683 E(BOND)=2399.891 E(ANGL)=1993.769 | | E(DIHE)=2879.553 E(IMPR)=339.868 E(VDW )=588.427 E(ELEC)=-20781.617 | | E(HARM)=0.000 E(CDIH)=16.301 E(NCS )=0.000 E(NOE )=93.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.277 E(kin)=60.595 temperature=3.455 | | Etotal =163.118 grad(E)=0.289 E(BOND)=48.183 E(ANGL)=54.852 | | E(DIHE)=12.608 E(IMPR)=24.919 E(VDW )=86.292 E(ELEC)=116.184 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=9.123 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5727.003 E(kin)=7049.157 temperature=401.914 | | Etotal =-12776.159 grad(E)=31.501 E(BOND)=2374.351 E(ANGL)=1917.691 | | E(DIHE)=2842.914 E(IMPR)=333.609 E(VDW )=583.433 E(ELEC)=-20928.489 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=94.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5601.247 E(kin)=7044.335 temperature=401.640 | | Etotal =-12645.582 grad(E)=31.558 E(BOND)=2376.397 E(ANGL)=1941.535 | | E(DIHE)=2857.561 E(IMPR)=329.795 E(VDW )=642.461 E(ELEC)=-20905.284 | | E(HARM)=0.000 E(CDIH)=16.222 E(NCS )=0.000 E(NOE )=95.731 | | 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 50 steps ----------------------- | E(kin)+E(total)=65.068 E(kin)=53.051 temperature=3.025 | | Etotal =85.885 grad(E)=0.200 E(BOND)=50.569 E(ANGL)=33.819 | | E(DIHE)=7.799 E(IMPR)=11.115 E(VDW )=32.018 E(ELEC)=45.504 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=9.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5471.594 E(kin)=7042.854 temperature=401.555 | | Etotal =-12514.448 grad(E)=31.651 E(BOND)=2394.018 E(ANGL)=1980.710 | | E(DIHE)=2874.055 E(IMPR)=337.349 E(VDW )=601.936 E(ELEC)=-20812.534 | | E(HARM)=0.000 E(CDIH)=16.281 E(NCS )=0.000 E(NOE )=93.737 | | 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)=186.222 E(kin)=58.806 temperature=3.353 | | Etotal =165.926 grad(E)=0.275 E(BOND)=49.840 E(ANGL)=55.263 | | E(DIHE)=15.004 E(IMPR)=22.707 E(VDW )=79.928 E(ELEC)=116.229 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=9.312 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.06337 0.01943 0.01691 ang. mom. [amu A/ps] : 4344.16614 41612.09254 30924.86939 kin. ener. [Kcal/mol] : 1.64505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5875.658 E(kin)=6749.763 temperature=384.844 | | Etotal =-12625.421 grad(E)=31.382 E(BOND)=2336.096 E(ANGL)=1973.242 | | E(DIHE)=2842.914 E(IMPR)=467.053 E(VDW )=583.433 E(ELEC)=-20928.489 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=94.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6503.720 E(kin)=6585.735 temperature=375.492 | | Etotal =-13089.455 grad(E)=30.905 E(BOND)=2259.037 E(ANGL)=1882.372 | | E(DIHE)=2859.125 E(IMPR)=292.120 E(VDW )=684.198 E(ELEC)=-21177.576 | | E(HARM)=0.000 E(CDIH)=26.640 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6311.910 E(kin)=6651.506 temperature=379.242 | | Etotal =-12963.416 grad(E)=30.822 E(BOND)=2287.383 E(ANGL)=1864.642 | | E(DIHE)=2844.103 E(IMPR)=351.295 E(VDW )=658.042 E(ELEC)=-21079.769 | | E(HARM)=0.000 E(CDIH)=15.866 E(NCS )=0.000 E(NOE )=95.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.107 E(kin)=63.049 temperature=3.595 | | Etotal =122.923 grad(E)=0.279 E(BOND)=28.976 E(ANGL)=35.977 | | E(DIHE)=9.976 E(IMPR)=38.084 E(VDW )=26.376 E(ELEC)=70.732 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=6.535 | | 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 728024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6586.805 E(kin)=6549.242 temperature=373.411 | | Etotal =-13136.046 grad(E)=30.717 E(BOND)=2247.190 E(ANGL)=1853.907 | | E(DIHE)=2875.549 E(IMPR)=337.940 E(VDW )=565.861 E(ELEC)=-21122.190 | | E(HARM)=0.000 E(CDIH)=15.005 E(NCS )=0.000 E(NOE )=90.692 | | 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)=-6542.387 E(kin)=6586.596 temperature=375.541 | | Etotal =-13128.982 grad(E)=30.537 E(BOND)=2241.941 E(ANGL)=1845.312 | | E(DIHE)=2869.903 E(IMPR)=322.651 E(VDW )=592.143 E(ELEC)=-21108.850 | | E(HARM)=0.000 E(CDIH)=16.106 E(NCS )=0.000 E(NOE )=91.811 | | 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)=18.131 E(kin)=38.477 temperature=2.194 | | Etotal =42.234 grad(E)=0.218 E(BOND)=31.461 E(ANGL)=23.836 | | E(DIHE)=10.468 E(IMPR)=10.916 E(VDW )=29.670 E(ELEC)=36.579 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=7.111 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6427.148 E(kin)=6619.051 temperature=377.392 | | Etotal =-13046.199 grad(E)=30.680 E(BOND)=2264.662 E(ANGL)=1854.977 | | E(DIHE)=2857.003 E(IMPR)=336.973 E(VDW )=625.092 E(ELEC)=-21094.309 | | E(HARM)=0.000 E(CDIH)=15.986 E(NCS )=0.000 E(NOE )=93.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.580 E(kin)=61.491 temperature=3.506 | | Etotal =123.693 grad(E)=0.288 E(BOND)=37.828 E(ANGL)=32.010 | | E(DIHE)=16.461 E(IMPR)=31.463 E(VDW )=43.286 E(ELEC)=58.154 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=7.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6583.870 E(kin)=6579.260 temperature=375.123 | | Etotal =-13163.130 grad(E)=30.614 E(BOND)=2218.616 E(ANGL)=1834.824 | | E(DIHE)=2870.954 E(IMPR)=300.984 E(VDW )=570.776 E(ELEC)=-21074.373 | | E(HARM)=0.000 E(CDIH)=16.008 E(NCS )=0.000 E(NOE )=99.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6563.674 E(kin)=6576.989 temperature=374.993 | | Etotal =-13140.663 grad(E)=30.525 E(BOND)=2250.167 E(ANGL)=1825.184 | | E(DIHE)=2866.201 E(IMPR)=318.138 E(VDW )=601.265 E(ELEC)=-21107.099 | | E(HARM)=0.000 E(CDIH)=12.979 E(NCS )=0.000 E(NOE )=92.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.999 E(kin)=39.985 temperature=2.280 | | Etotal =43.007 grad(E)=0.239 E(BOND)=26.273 E(ANGL)=33.278 | | E(DIHE)=6.862 E(IMPR)=10.480 E(VDW )=27.987 E(ELEC)=15.297 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=8.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6472.657 E(kin)=6605.030 temperature=376.592 | | Etotal =-13077.687 grad(E)=30.628 E(BOND)=2259.830 E(ANGL)=1845.046 | | E(DIHE)=2860.069 E(IMPR)=330.695 E(VDW )=617.150 E(ELEC)=-21098.572 | | E(HARM)=0.000 E(CDIH)=14.984 E(NCS )=0.000 E(NOE )=93.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.694 E(kin)=58.710 temperature=3.347 | | Etotal =113.135 grad(E)=0.282 E(BOND)=35.082 E(ANGL)=35.348 | | E(DIHE)=14.668 E(IMPR)=27.846 E(VDW )=40.452 E(ELEC)=48.672 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=7.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6696.157 E(kin)=6660.059 temperature=379.730 | | Etotal =-13356.216 grad(E)=30.084 E(BOND)=2240.605 E(ANGL)=1796.685 | | E(DIHE)=2857.461 E(IMPR)=303.612 E(VDW )=705.142 E(ELEC)=-21367.445 | | E(HARM)=0.000 E(CDIH)=19.331 E(NCS )=0.000 E(NOE )=88.392 | | 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)=-6647.095 E(kin)=6592.289 temperature=375.866 | | Etotal =-13239.384 grad(E)=30.418 E(BOND)=2232.242 E(ANGL)=1817.556 | | E(DIHE)=2862.485 E(IMPR)=314.787 E(VDW )=613.180 E(ELEC)=-21192.869 | | E(HARM)=0.000 E(CDIH)=17.253 E(NCS )=0.000 E(NOE )=95.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.496 E(kin)=37.931 temperature=2.163 | | Etotal =46.152 grad(E)=0.252 E(BOND)=26.241 E(ANGL)=30.834 | | E(DIHE)=7.172 E(IMPR)=6.979 E(VDW )=47.755 E(ELEC)=81.683 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=8.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6516.266 E(kin)=6601.845 temperature=376.411 | | Etotal =-13118.111 grad(E)=30.575 E(BOND)=2252.933 E(ANGL)=1838.174 | | E(DIHE)=2860.673 E(IMPR)=326.718 E(VDW )=616.157 E(ELEC)=-21122.146 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=93.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.206 E(kin)=54.546 temperature=3.110 | | Etotal =122.615 grad(E)=0.290 E(BOND)=35.184 E(ANGL)=36.284 | | E(DIHE)=13.240 E(IMPR)=25.321 E(VDW )=42.431 E(ELEC)=71.498 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=7.707 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.02119 0.02913 0.01799 ang. mom. [amu A/ps] :-174919.29915 -12324.76371 -58155.27224 kin. ener. [Kcal/mol] : 0.57011 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7072.877 E(kin)=6148.325 temperature=350.553 | | Etotal =-13221.202 grad(E)=30.002 E(BOND)=2204.240 E(ANGL)=1846.619 | | E(DIHE)=2857.461 E(IMPR)=425.058 E(VDW )=705.142 E(ELEC)=-21367.445 | | E(HARM)=0.000 E(CDIH)=19.331 E(NCS )=0.000 E(NOE )=88.392 | | 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 731887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7467.178 E(kin)=6174.177 temperature=352.027 | | Etotal =-13641.354 grad(E)=29.600 E(BOND)=2150.566 E(ANGL)=1699.465 | | E(DIHE)=2858.950 E(IMPR)=321.345 E(VDW )=708.274 E(ELEC)=-21485.811 | | E(HARM)=0.000 E(CDIH)=17.457 E(NCS )=0.000 E(NOE )=88.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7353.508 E(kin)=6188.339 temperature=352.834 | | Etotal =-13541.848 grad(E)=29.397 E(BOND)=2153.099 E(ANGL)=1720.955 | | E(DIHE)=2859.958 E(IMPR)=334.522 E(VDW )=700.055 E(ELEC)=-21420.910 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=95.665 | | 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)=104.637 E(kin)=62.467 temperature=3.562 | | Etotal =77.716 grad(E)=0.260 E(BOND)=32.663 E(ANGL)=33.840 | | E(DIHE)=8.213 E(IMPR)=20.729 E(VDW )=19.120 E(ELEC)=29.498 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=4.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7614.980 E(kin)=6095.091 temperature=347.518 | | Etotal =-13710.071 grad(E)=29.426 E(BOND)=2145.861 E(ANGL)=1721.911 | | E(DIHE)=2854.492 E(IMPR)=324.175 E(VDW )=715.380 E(ELEC)=-21600.205 | | E(HARM)=0.000 E(CDIH)=16.682 E(NCS )=0.000 E(NOE )=111.633 | | 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)=-7580.610 E(kin)=6154.780 temperature=350.921 | | Etotal =-13735.390 grad(E)=29.150 E(BOND)=2131.188 E(ANGL)=1673.142 | | E(DIHE)=2854.204 E(IMPR)=321.433 E(VDW )=714.766 E(ELEC)=-21540.536 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=96.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.953 E(kin)=39.316 temperature=2.242 | | Etotal =46.682 grad(E)=0.256 E(BOND)=24.635 E(ANGL)=35.068 | | E(DIHE)=10.039 E(IMPR)=9.769 E(VDW )=13.072 E(ELEC)=45.496 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=12.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7467.059 E(kin)=6171.560 temperature=351.877 | | Etotal =-13638.619 grad(E)=29.273 E(BOND)=2142.143 E(ANGL)=1697.049 | | E(DIHE)=2857.081 E(IMPR)=327.978 E(VDW )=707.410 E(ELEC)=-21480.723 | | E(HARM)=0.000 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=96.167 | | 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)=138.891 E(kin)=54.823 temperature=3.126 | | Etotal =116.078 grad(E)=0.286 E(BOND)=30.934 E(ANGL)=41.940 | | E(DIHE)=9.612 E(IMPR)=17.475 E(VDW )=17.953 E(ELEC)=71.046 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=9.252 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7695.865 E(kin)=6211.047 temperature=354.129 | | Etotal =-13906.912 grad(E)=28.893 E(BOND)=2075.899 E(ANGL)=1657.134 | | E(DIHE)=2880.371 E(IMPR)=313.437 E(VDW )=759.987 E(ELEC)=-21695.758 | | E(HARM)=0.000 E(CDIH)=15.197 E(NCS )=0.000 E(NOE )=86.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7644.099 E(kin)=6151.042 temperature=350.708 | | Etotal =-13795.141 grad(E)=29.063 E(BOND)=2131.737 E(ANGL)=1682.822 | | E(DIHE)=2865.916 E(IMPR)=302.782 E(VDW )=767.014 E(ELEC)=-21652.238 | | E(HARM)=0.000 E(CDIH)=14.935 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)=19.676 E(kin)=39.498 temperature=2.252 | | Etotal =48.172 grad(E)=0.282 E(BOND)=28.802 E(ANGL)=29.506 | | E(DIHE)=7.358 E(IMPR)=12.268 E(VDW )=21.930 E(ELEC)=35.448 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=9.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7526.072 E(kin)=6164.721 temperature=351.487 | | Etotal =-13690.793 grad(E)=29.203 E(BOND)=2138.675 E(ANGL)=1692.306 | | E(DIHE)=2860.026 E(IMPR)=319.579 E(VDW )=727.278 E(ELEC)=-21537.895 | | E(HARM)=0.000 E(CDIH)=14.496 E(NCS )=0.000 E(NOE )=94.742 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.261 E(kin)=51.159 temperature=2.917 | | Etotal =123.291 grad(E)=0.302 E(BOND)=30.635 E(ANGL)=38.831 | | E(DIHE)=9.848 E(IMPR)=19.870 E(VDW )=34.127 E(ELEC)=101.593 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=9.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7709.621 E(kin)=6128.940 temperature=349.447 | | Etotal =-13838.562 grad(E)=28.935 E(BOND)=2098.675 E(ANGL)=1673.883 | | E(DIHE)=2859.824 E(IMPR)=321.968 E(VDW )=794.341 E(ELEC)=-21707.758 | | E(HARM)=0.000 E(CDIH)=14.368 E(NCS )=0.000 E(NOE )=106.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7715.284 E(kin)=6137.632 temperature=349.943 | | Etotal =-13852.916 grad(E)=28.966 E(BOND)=2125.629 E(ANGL)=1675.342 | | E(DIHE)=2858.491 E(IMPR)=314.403 E(VDW )=782.120 E(ELEC)=-21721.175 | | E(HARM)=0.000 E(CDIH)=15.111 E(NCS )=0.000 E(NOE )=97.162 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.387 E(kin)=28.828 temperature=1.644 | | Etotal =28.740 grad(E)=0.179 E(BOND)=30.550 E(ANGL)=23.459 | | E(DIHE)=13.896 E(IMPR)=12.086 E(VDW )=17.591 E(ELEC)=27.780 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=7.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7573.375 E(kin)=6157.948 temperature=351.101 | | Etotal =-13731.324 grad(E)=29.144 E(BOND)=2135.413 E(ANGL)=1688.065 | | E(DIHE)=2859.642 E(IMPR)=318.285 E(VDW )=740.989 E(ELEC)=-21583.715 | | E(HARM)=0.000 E(CDIH)=14.649 E(NCS )=0.000 E(NOE )=95.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.272 E(kin)=48.045 temperature=2.739 | | Etotal =128.589 grad(E)=0.294 E(BOND)=31.130 E(ANGL)=36.365 | | E(DIHE)=11.021 E(IMPR)=18.376 E(VDW )=38.920 E(ELEC)=119.299 | | E(HARM)=0.000 E(CDIH)=3.241 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00773 0.01472 -0.01367 ang. mom. [amu A/ps] : -439.49280 98999.31741 68648.26151 kin. ener. [Kcal/mol] : 0.16288 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8017.041 E(kin)=5683.532 temperature=324.052 | | Etotal =-13700.573 grad(E)=28.931 E(BOND)=2060.495 E(ANGL)=1721.264 | | E(DIHE)=2859.824 E(IMPR)=450.755 E(VDW )=794.341 E(ELEC)=-21707.758 | | E(HARM)=0.000 E(CDIH)=14.368 E(NCS )=0.000 E(NOE )=106.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8459.277 E(kin)=5777.454 temperature=329.407 | | Etotal =-14236.731 grad(E)=28.062 E(BOND)=2015.310 E(ANGL)=1579.152 | | E(DIHE)=2861.121 E(IMPR)=312.920 E(VDW )=780.984 E(ELEC)=-21868.414 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=74.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8310.440 E(kin)=5756.684 temperature=328.223 | | Etotal =-14067.124 grad(E)=28.273 E(BOND)=2048.235 E(ANGL)=1616.492 | | E(DIHE)=2863.755 E(IMPR)=336.015 E(VDW )=785.988 E(ELEC)=-21835.068 | | E(HARM)=0.000 E(CDIH)=16.619 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 50 steps ----------------------- | E(kin)+E(total)=136.096 E(kin)=52.763 temperature=3.008 | | Etotal =113.560 grad(E)=0.313 E(BOND)=42.905 E(ANGL)=31.853 | | E(DIHE)=5.258 E(IMPR)=29.353 E(VDW )=24.225 E(ELEC)=34.259 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=7.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8671.514 E(kin)=5671.123 temperature=323.345 | | Etotal =-14342.637 grad(E)=28.103 E(BOND)=2074.236 E(ANGL)=1536.535 | | E(DIHE)=2860.848 E(IMPR)=330.087 E(VDW )=809.457 E(ELEC)=-22067.148 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=96.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8575.344 E(kin)=5724.072 temperature=326.363 | | Etotal =-14299.417 grad(E)=27.964 E(BOND)=2015.665 E(ANGL)=1558.361 | | E(DIHE)=2858.413 E(IMPR)=315.435 E(VDW )=768.234 E(ELEC)=-21920.596 | | E(HARM)=0.000 E(CDIH)=14.086 E(NCS )=0.000 E(NOE )=90.985 | | 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)=52.985 E(kin)=32.809 temperature=1.871 | | Etotal =60.608 grad(E)=0.227 E(BOND)=35.808 E(ANGL)=30.428 | | E(DIHE)=7.101 E(IMPR)=12.570 E(VDW )=16.310 E(ELEC)=57.475 | | E(HARM)=0.000 E(CDIH)=2.630 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8442.892 E(kin)=5740.378 temperature=327.293 | | Etotal =-14183.270 grad(E)=28.119 E(BOND)=2031.950 E(ANGL)=1587.427 | | E(DIHE)=2861.084 E(IMPR)=325.725 E(VDW )=777.111 E(ELEC)=-21877.832 | | E(HARM)=0.000 E(CDIH)=15.353 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)=167.953 E(kin)=46.862 temperature=2.672 | | Etotal =147.562 grad(E)=0.314 E(BOND)=42.740 E(ANGL)=42.603 | | E(DIHE)=6.795 E(IMPR)=24.813 E(VDW )=22.477 E(ELEC)=63.775 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=9.659 | | 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 736880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8779.661 E(kin)=5733.513 temperature=326.902 | | Etotal =-14513.174 grad(E)=27.569 E(BOND)=2008.578 E(ANGL)=1507.249 | | E(DIHE)=2855.715 E(IMPR)=304.484 E(VDW )=850.898 E(ELEC)=-22137.184 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=88.923 | | 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)=-8738.998 E(kin)=5714.036 temperature=325.791 | | Etotal =-14453.035 grad(E)=27.770 E(BOND)=2002.157 E(ANGL)=1542.804 | | E(DIHE)=2859.520 E(IMPR)=302.421 E(VDW )=825.947 E(ELEC)=-22095.566 | | E(HARM)=0.000 E(CDIH)=14.371 E(NCS )=0.000 E(NOE )=95.311 | | 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)=36.206 E(kin)=30.334 temperature=1.730 | | Etotal =44.300 grad(E)=0.269 E(BOND)=28.624 E(ANGL)=29.435 | | E(DIHE)=7.803 E(IMPR)=10.033 E(VDW )=22.367 E(ELEC)=35.595 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8541.594 E(kin)=5731.597 temperature=326.793 | | Etotal =-14273.192 grad(E)=28.003 E(BOND)=2022.019 E(ANGL)=1572.553 | | E(DIHE)=2860.562 E(IMPR)=317.957 E(VDW )=793.390 E(ELEC)=-21950.410 | | E(HARM)=0.000 E(CDIH)=15.026 E(NCS )=0.000 E(NOE )=95.712 | | 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)=196.791 E(kin)=43.874 temperature=2.502 | | Etotal =177.038 grad(E)=0.342 E(BOND)=41.087 E(ANGL)=44.060 | | E(DIHE)=7.185 E(IMPR)=23.763 E(VDW )=32.149 E(ELEC)=116.914 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=8.673 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8776.295 E(kin)=5698.128 temperature=324.884 | | Etotal =-14474.423 grad(E)=27.402 E(BOND)=2029.426 E(ANGL)=1518.243 | | E(DIHE)=2866.211 E(IMPR)=271.246 E(VDW )=864.580 E(ELEC)=-22123.091 | | E(HARM)=0.000 E(CDIH)=10.226 E(NCS )=0.000 E(NOE )=88.736 | | 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)=-8790.572 E(kin)=5698.437 temperature=324.902 | | Etotal =-14489.009 grad(E)=27.698 E(BOND)=2001.681 E(ANGL)=1534.634 | | E(DIHE)=2862.198 E(IMPR)=298.886 E(VDW )=842.705 E(ELEC)=-22133.920 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=88.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.164 E(kin)=34.001 temperature=1.939 | | Etotal =37.771 grad(E)=0.310 E(BOND)=26.001 E(ANGL)=34.911 | | E(DIHE)=7.858 E(IMPR)=13.648 E(VDW )=45.322 E(ELEC)=41.937 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8603.839 E(kin)=5723.307 temperature=326.320 | | Etotal =-14327.146 grad(E)=27.926 E(BOND)=2016.934 E(ANGL)=1563.073 | | E(DIHE)=2860.971 E(IMPR)=313.189 E(VDW )=805.719 E(ELEC)=-21996.288 | | E(HARM)=0.000 E(CDIH)=15.225 E(NCS )=0.000 E(NOE )=94.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.771 E(kin)=44.033 temperature=2.511 | | Etotal =180.545 grad(E)=0.359 E(BOND)=38.894 E(ANGL)=45.058 | | E(DIHE)=7.393 E(IMPR)=23.201 E(VDW )=41.770 E(ELEC)=130.406 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=8.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.01969 0.00431 0.01545 ang. mom. [amu A/ps] : 995.77641 157221.47479-331626.32967 kin. ener. [Kcal/mol] : 0.22670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9098.923 E(kin)=5257.574 temperature=299.766 | | Etotal =-14356.497 grad(E)=27.476 E(BOND)=1996.591 E(ANGL)=1562.846 | | E(DIHE)=2866.211 E(IMPR)=377.403 E(VDW )=864.580 E(ELEC)=-22123.091 | | E(HARM)=0.000 E(CDIH)=10.226 E(NCS )=0.000 E(NOE )=88.736 | | 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 737465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9659.435 E(kin)=5293.390 temperature=301.808 | | Etotal =-14952.825 grad(E)=26.790 E(BOND)=1980.596 E(ANGL)=1428.764 | | E(DIHE)=2835.013 E(IMPR)=294.752 E(VDW )=757.980 E(ELEC)=-22348.859 | | E(HARM)=0.000 E(CDIH)=12.626 E(NCS )=0.000 E(NOE )=86.303 | | 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)=-9428.883 E(kin)=5331.531 temperature=303.982 | | Etotal =-14760.414 grad(E)=27.187 E(BOND)=1943.533 E(ANGL)=1471.042 | | E(DIHE)=2858.215 E(IMPR)=308.915 E(VDW )=741.212 E(ELEC)=-22189.387 | | E(HARM)=0.000 E(CDIH)=13.396 E(NCS )=0.000 E(NOE )=92.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.944 E(kin)=42.008 temperature=2.395 | | Etotal =156.497 grad(E)=0.330 E(BOND)=31.369 E(ANGL)=36.774 | | E(DIHE)=11.269 E(IMPR)=17.826 E(VDW )=52.935 E(ELEC)=61.210 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=4.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9722.942 E(kin)=5276.705 temperature=300.856 | | Etotal =-14999.647 grad(E)=26.707 E(BOND)=1910.214 E(ANGL)=1411.075 | | E(DIHE)=2841.505 E(IMPR)=313.981 E(VDW )=917.065 E(ELEC)=-22502.931 | | E(HARM)=0.000 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=100.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9699.561 E(kin)=5268.708 temperature=300.400 | | Etotal =-14968.269 grad(E)=26.844 E(BOND)=1918.522 E(ANGL)=1437.007 | | E(DIHE)=2847.990 E(IMPR)=292.031 E(VDW )=868.925 E(ELEC)=-22434.947 | | E(HARM)=0.000 E(CDIH)=13.365 E(NCS )=0.000 E(NOE )=88.839 | | 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)=18.133 E(kin)=25.420 temperature=1.449 | | Etotal =28.288 grad(E)=0.161 E(BOND)=29.751 E(ANGL)=20.196 | | E(DIHE)=8.842 E(IMPR)=10.565 E(VDW )=52.327 E(ELEC)=69.478 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=6.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9564.222 E(kin)=5300.119 temperature=302.191 | | Etotal =-14864.341 grad(E)=27.016 E(BOND)=1931.028 E(ANGL)=1454.025 | | E(DIHE)=2853.103 E(IMPR)=300.473 E(VDW )=805.068 E(ELEC)=-22312.167 | | E(HARM)=0.000 E(CDIH)=13.380 E(NCS )=0.000 E(NOE )=90.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.758 E(kin)=46.820 temperature=2.669 | | Etotal =153.123 grad(E)=0.311 E(BOND)=33.030 E(ANGL)=34.201 | | E(DIHE)=11.346 E(IMPR)=16.910 E(VDW )=82.751 E(ELEC)=139.147 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=5.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9779.882 E(kin)=5247.213 temperature=299.175 | | Etotal =-15027.095 grad(E)=27.031 E(BOND)=1949.071 E(ANGL)=1399.832 | | E(DIHE)=2844.590 E(IMPR)=302.381 E(VDW )=985.800 E(ELEC)=-22617.926 | | E(HARM)=0.000 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=98.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9755.498 E(kin)=5268.955 temperature=300.415 | | Etotal =-15024.452 grad(E)=26.752 E(BOND)=1916.835 E(ANGL)=1415.150 | | E(DIHE)=2842.050 E(IMPR)=289.590 E(VDW )=987.291 E(ELEC)=-22586.037 | | E(HARM)=0.000 E(CDIH)=12.002 E(NCS )=0.000 E(NOE )=98.665 | | 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)=20.031 E(kin)=35.160 temperature=2.005 | | Etotal =37.347 grad(E)=0.192 E(BOND)=34.890 E(ANGL)=24.114 | | E(DIHE)=5.604 E(IMPR)=15.223 E(VDW )=23.178 E(ELEC)=47.006 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=3.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9627.980 E(kin)=5289.731 temperature=301.599 | | Etotal =-14917.712 grad(E)=26.928 E(BOND)=1926.297 E(ANGL)=1441.067 | | E(DIHE)=2849.418 E(IMPR)=296.845 E(VDW )=865.809 E(ELEC)=-22403.457 | | E(HARM)=0.000 E(CDIH)=12.921 E(NCS )=0.000 E(NOE )=93.388 | | 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)=176.128 E(kin)=45.709 temperature=2.606 | | Etotal =147.624 grad(E)=0.303 E(BOND)=34.320 E(ANGL)=36.186 | | E(DIHE)=11.110 E(IMPR)=17.153 E(VDW )=110.105 E(ELEC)=174.104 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=6.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9834.350 E(kin)=5299.991 temperature=302.184 | | Etotal =-15134.341 grad(E)=26.695 E(BOND)=1910.495 E(ANGL)=1430.438 | | E(DIHE)=2855.651 E(IMPR)=285.561 E(VDW )=1018.056 E(ELEC)=-22736.363 | | E(HARM)=0.000 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=90.585 | | 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)=-9831.614 E(kin)=5268.971 temperature=300.415 | | Etotal =-15100.585 grad(E)=26.698 E(BOND)=1923.101 E(ANGL)=1424.675 | | E(DIHE)=2853.885 E(IMPR)=287.816 E(VDW )=1015.889 E(ELEC)=-22706.785 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=90.418 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.801 E(kin)=31.028 temperature=1.769 | | Etotal =31.922 grad(E)=0.145 E(BOND)=35.309 E(ANGL)=18.422 | | E(DIHE)=3.951 E(IMPR)=7.001 E(VDW )=35.747 E(ELEC)=47.261 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=4.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9678.889 E(kin)=5284.541 temperature=301.303 | | Etotal =-14963.430 grad(E)=26.870 E(BOND)=1925.498 E(ANGL)=1436.969 | | E(DIHE)=2850.535 E(IMPR)=294.588 E(VDW )=903.329 E(ELEC)=-22479.289 | | E(HARM)=0.000 E(CDIH)=12.295 E(NCS )=0.000 E(NOE )=92.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.586 E(kin)=43.457 temperature=2.478 | | Etotal =151.228 grad(E)=0.290 E(BOND)=34.597 E(ANGL)=33.426 | | E(DIHE)=10.011 E(IMPR)=15.754 E(VDW )=116.769 E(ELEC)=201.355 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=6.096 | | 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] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.03074 0.01666 0.02688 ang. mom. [amu A/ps] : 46321.33704 59339.64118 -5953.89719 kin. ener. [Kcal/mol] : 0.68377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10184.471 E(kin)=4840.061 temperature=275.961 | | Etotal =-15024.533 grad(E)=26.938 E(BOND)=1881.877 E(ANGL)=1474.950 | | E(DIHE)=2855.651 E(IMPR)=379.476 E(VDW )=1018.056 E(ELEC)=-22736.363 | | E(HARM)=0.000 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=90.585 | | 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 747367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10729.729 E(kin)=4846.437 temperature=276.324 | | Etotal =-15576.167 grad(E)=26.116 E(BOND)=1845.597 E(ANGL)=1324.870 | | E(DIHE)=2852.566 E(IMPR)=277.340 E(VDW )=1022.268 E(ELEC)=-23015.797 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=105.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10515.535 E(kin)=4890.092 temperature=278.813 | | Etotal =-15405.627 grad(E)=26.247 E(BOND)=1846.123 E(ANGL)=1384.232 | | E(DIHE)=2856.302 E(IMPR)=289.384 E(VDW )=978.048 E(ELEC)=-22867.417 | | E(HARM)=0.000 E(CDIH)=11.943 E(NCS )=0.000 E(NOE )=95.759 | | 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)=168.605 E(kin)=37.199 temperature=2.121 | | Etotal =145.513 grad(E)=0.269 E(BOND)=26.156 E(ANGL)=42.223 | | E(DIHE)=7.946 E(IMPR)=16.559 E(VDW )=32.271 E(ELEC)=80.034 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=6.499 | | 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 748184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10810.521 E(kin)=4811.673 temperature=274.342 | | Etotal =-15622.194 grad(E)=25.991 E(BOND)=1859.425 E(ANGL)=1326.420 | | E(DIHE)=2853.564 E(IMPR)=259.649 E(VDW )=1065.448 E(ELEC)=-23096.296 | | E(HARM)=0.000 E(CDIH)=17.237 E(NCS )=0.000 E(NOE )=92.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10795.860 E(kin)=4832.588 temperature=275.535 | | Etotal =-15628.447 grad(E)=25.876 E(BOND)=1815.123 E(ANGL)=1338.705 | | E(DIHE)=2854.371 E(IMPR)=273.629 E(VDW )=1041.222 E(ELEC)=-23060.471 | | E(HARM)=0.000 E(CDIH)=13.294 E(NCS )=0.000 E(NOE )=95.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.940 E(kin)=35.599 temperature=2.030 | | Etotal =38.494 grad(E)=0.148 E(BOND)=18.904 E(ANGL)=25.624 | | E(DIHE)=5.164 E(IMPR)=12.090 E(VDW )=24.183 E(ELEC)=36.191 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=4.810 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10655.697 E(kin)=4861.340 temperature=277.174 | | Etotal =-15517.037 grad(E)=26.062 E(BOND)=1830.623 E(ANGL)=1361.468 | | E(DIHE)=2855.337 E(IMPR)=281.507 E(VDW )=1009.635 E(ELEC)=-22963.944 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=95.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.223 E(kin)=46.392 temperature=2.645 | | Etotal =154.078 grad(E)=0.286 E(BOND)=27.586 E(ANGL)=41.687 | | E(DIHE)=6.770 E(IMPR)=16.500 E(VDW )=42.554 E(ELEC)=114.783 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=5.718 | | 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 749646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10850.616 E(kin)=4830.760 temperature=275.430 | | Etotal =-15681.376 grad(E)=25.734 E(BOND)=1804.979 E(ANGL)=1356.334 | | E(DIHE)=2850.203 E(IMPR)=253.141 E(VDW )=1146.872 E(ELEC)=-23198.402 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=93.743 | | 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)=-10826.608 E(kin)=4827.999 temperature=275.273 | | Etotal =-15654.607 grad(E)=25.861 E(BOND)=1820.222 E(ANGL)=1351.491 | | E(DIHE)=2849.574 E(IMPR)=270.583 E(VDW )=1097.664 E(ELEC)=-23157.299 | | E(HARM)=0.000 E(CDIH)=14.829 E(NCS )=0.000 E(NOE )=98.330 | | 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)=17.252 E(kin)=20.664 temperature=1.178 | | Etotal =26.698 grad(E)=0.106 E(BOND)=24.769 E(ANGL)=19.856 | | E(DIHE)=7.033 E(IMPR)=11.092 E(VDW )=25.024 E(ELEC)=45.803 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=5.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10712.667 E(kin)=4850.226 temperature=276.540 | | Etotal =-15562.894 grad(E)=25.995 E(BOND)=1827.156 E(ANGL)=1358.143 | | E(DIHE)=2853.416 E(IMPR)=277.865 E(VDW )=1038.978 E(ELEC)=-23028.396 | | E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=96.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.645 E(kin)=42.710 temperature=2.435 | | Etotal =142.373 grad(E)=0.259 E(BOND)=27.127 E(ANGL)=36.223 | | E(DIHE)=7.377 E(IMPR)=15.780 E(VDW )=56.018 E(ELEC)=133.382 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=5.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10886.618 E(kin)=4860.586 temperature=277.131 | | Etotal =-15747.205 grad(E)=25.543 E(BOND)=1800.809 E(ANGL)=1320.595 | | E(DIHE)=2867.573 E(IMPR)=276.205 E(VDW )=1082.119 E(ELEC)=-23195.972 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=85.099 | | 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)=-10838.704 E(kin)=4827.680 temperature=275.255 | | Etotal =-15666.385 grad(E)=25.845 E(BOND)=1815.910 E(ANGL)=1342.352 | | E(DIHE)=2859.820 E(IMPR)=270.872 E(VDW )=1097.747 E(ELEC)=-23160.505 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=94.811 | | 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)=23.408 E(kin)=25.394 temperature=1.448 | | Etotal =37.033 grad(E)=0.138 E(BOND)=24.890 E(ANGL)=17.538 | | E(DIHE)=5.567 E(IMPR)=9.243 E(VDW )=17.726 E(ELEC)=30.268 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=5.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10744.177 E(kin)=4844.590 temperature=276.219 | | Etotal =-15588.767 grad(E)=25.957 E(BOND)=1824.344 E(ANGL)=1354.195 | | E(DIHE)=2855.017 E(IMPR)=276.117 E(VDW )=1053.670 E(ELEC)=-23061.423 | | E(HARM)=0.000 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=96.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.783 E(kin)=40.307 temperature=2.298 | | Etotal =132.490 grad(E)=0.243 E(BOND)=27.028 E(ANGL)=33.283 | | E(DIHE)=7.500 E(IMPR)=14.741 E(VDW )=55.495 E(ELEC)=129.786 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=5.697 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.03319 0.02469 -0.03382 ang. mom. [amu A/ps] : 215588.07796-191853.57709-115728.95306 kin. ener. [Kcal/mol] : 1.00369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11231.282 E(kin)=4412.063 temperature=251.558 | | Etotal =-15643.345 grad(E)=25.936 E(BOND)=1772.892 E(ANGL)=1361.232 | | E(DIHE)=2867.573 E(IMPR)=367.344 E(VDW )=1082.119 E(ELEC)=-23195.972 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=85.099 | | 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 750933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11714.407 E(kin)=4445.579 temperature=253.469 | | Etotal =-16159.986 grad(E)=24.723 E(BOND)=1696.814 E(ANGL)=1230.148 | | E(DIHE)=2857.658 E(IMPR)=257.519 E(VDW )=1044.242 E(ELEC)=-23351.445 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=98.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11507.923 E(kin)=4444.458 temperature=253.405 | | Etotal =-15952.381 grad(E)=25.111 E(BOND)=1743.706 E(ANGL)=1267.286 | | E(DIHE)=2867.919 E(IMPR)=274.252 E(VDW )=1034.449 E(ELEC)=-23246.011 | | E(HARM)=0.000 E(CDIH)=12.042 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)=145.386 E(kin)=27.175 temperature=1.549 | | Etotal =133.989 grad(E)=0.276 E(BOND)=34.983 E(ANGL)=32.253 | | E(DIHE)=7.808 E(IMPR)=19.268 E(VDW )=42.293 E(ELEC)=56.205 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11846.519 E(kin)=4395.198 temperature=250.596 | | Etotal =-16241.717 grad(E)=24.661 E(BOND)=1746.038 E(ANGL)=1256.759 | | E(DIHE)=2855.699 E(IMPR)=235.446 E(VDW )=1149.651 E(ELEC)=-23592.661 | | E(HARM)=0.000 E(CDIH)=16.261 E(NCS )=0.000 E(NOE )=91.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11769.440 E(kin)=4399.631 temperature=250.849 | | Etotal =-16169.070 grad(E)=24.740 E(BOND)=1721.643 E(ANGL)=1242.144 | | E(DIHE)=2852.450 E(IMPR)=263.850 E(VDW )=1126.224 E(ELEC)=-23480.606 | | E(HARM)=0.000 E(CDIH)=11.063 E(NCS )=0.000 E(NOE )=94.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.038 E(kin)=25.041 temperature=1.428 | | Etotal =41.951 grad(E)=0.152 E(BOND)=24.309 E(ANGL)=17.066 | | E(DIHE)=5.466 E(IMPR)=10.468 E(VDW )=45.484 E(ELEC)=75.919 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=3.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11638.681 E(kin)=4422.044 temperature=252.127 | | Etotal =-16060.726 grad(E)=24.926 E(BOND)=1732.675 E(ANGL)=1254.715 | | E(DIHE)=2860.184 E(IMPR)=269.051 E(VDW )=1080.337 E(ELEC)=-23363.308 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=94.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.427 E(kin)=34.426 temperature=1.963 | | Etotal =146.952 grad(E)=0.290 E(BOND)=32.079 E(ANGL)=28.701 | | E(DIHE)=10.258 E(IMPR)=16.354 E(VDW )=63.517 E(ELEC)=134.981 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=4.147 | | 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 752520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11898.293 E(kin)=4373.353 temperature=249.351 | | Etotal =-16271.646 grad(E)=24.488 E(BOND)=1702.476 E(ANGL)=1209.448 | | E(DIHE)=2853.435 E(IMPR)=252.546 E(VDW )=1178.804 E(ELEC)=-23576.644 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=101.342 | | 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)=-11901.288 E(kin)=4390.380 temperature=250.322 | | Etotal =-16291.668 grad(E)=24.505 E(BOND)=1701.082 E(ANGL)=1230.666 | | E(DIHE)=2854.981 E(IMPR)=257.492 E(VDW )=1124.165 E(ELEC)=-23560.168 | | E(HARM)=0.000 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=91.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.222 E(kin)=27.096 temperature=1.545 | | Etotal =33.115 grad(E)=0.125 E(BOND)=24.572 E(ANGL)=19.568 | | E(DIHE)=5.204 E(IMPR)=9.132 E(VDW )=21.570 E(ELEC)=25.507 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=7.542 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11726.217 E(kin)=4411.490 temperature=251.525 | | Etotal =-16137.706 grad(E)=24.786 E(BOND)=1722.144 E(ANGL)=1246.699 | | E(DIHE)=2858.450 E(IMPR)=265.198 E(VDW )=1094.946 E(ELEC)=-23428.928 | | E(HARM)=0.000 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=93.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.196 E(kin)=35.463 temperature=2.022 | | Etotal =163.139 grad(E)=0.317 E(BOND)=33.303 E(ANGL)=28.379 | | E(DIHE)=9.230 E(IMPR)=15.356 E(VDW )=57.198 E(ELEC)=144.829 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=5.671 | | 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 754125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11929.161 E(kin)=4395.391 temperature=250.607 | | Etotal =-16324.552 grad(E)=24.589 E(BOND)=1703.357 E(ANGL)=1226.038 | | E(DIHE)=2837.003 E(IMPR)=275.256 E(VDW )=1112.368 E(ELEC)=-23581.831 | | E(HARM)=0.000 E(CDIH)=17.694 E(NCS )=0.000 E(NOE )=85.563 | | 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)=-11883.002 E(kin)=4389.729 temperature=250.285 | | Etotal =-16272.732 grad(E)=24.514 E(BOND)=1708.532 E(ANGL)=1227.135 | | E(DIHE)=2847.847 E(IMPR)=256.338 E(VDW )=1130.448 E(ELEC)=-23549.161 | | E(HARM)=0.000 E(CDIH)=13.046 E(NCS )=0.000 E(NOE )=93.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.542 E(kin)=29.218 temperature=1.666 | | Etotal =40.123 grad(E)=0.197 E(BOND)=24.741 E(ANGL)=14.611 | | E(DIHE)=10.457 E(IMPR)=12.318 E(VDW )=39.506 E(ELEC)=36.680 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=7.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11765.413 E(kin)=4406.050 temperature=251.215 | | Etotal =-16171.463 grad(E)=24.718 E(BOND)=1718.741 E(ANGL)=1241.808 | | E(DIHE)=2855.799 E(IMPR)=262.983 E(VDW )=1103.822 E(ELEC)=-23458.987 | | E(HARM)=0.000 E(CDIH)=11.249 E(NCS )=0.000 E(NOE )=93.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.559 E(kin)=35.290 temperature=2.012 | | Etotal =154.213 grad(E)=0.314 E(BOND)=31.931 E(ANGL)=27.003 | | E(DIHE)=10.598 E(IMPR)=15.149 E(VDW )=55.499 E(ELEC)=137.035 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=6.265 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.01388 -0.01037 -0.02471 ang. mom. [amu A/ps] : 125691.28727 164621.92878 -69354.61146 kin. ener. [Kcal/mol] : 0.32008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12307.307 E(kin)=3916.704 temperature=223.315 | | Etotal =-16224.012 grad(E)=25.077 E(BOND)=1678.173 E(ANGL)=1263.969 | | E(DIHE)=2837.003 E(IMPR)=363.050 E(VDW )=1112.368 E(ELEC)=-23581.831 | | E(HARM)=0.000 E(CDIH)=17.694 E(NCS )=0.000 E(NOE )=85.563 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12796.182 E(kin)=3986.349 temperature=227.286 | | Etotal =-16782.532 grad(E)=23.887 E(BOND)=1602.729 E(ANGL)=1144.091 | | E(DIHE)=2843.816 E(IMPR)=226.979 E(VDW )=1126.693 E(ELEC)=-23835.505 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=102.405 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12589.502 E(kin)=4007.058 temperature=228.466 | | Etotal =-16596.560 grad(E)=24.286 E(BOND)=1629.599 E(ANGL)=1161.311 | | E(DIHE)=2843.841 E(IMPR)=256.206 E(VDW )=1123.634 E(ELEC)=-23717.194 | | E(HARM)=0.000 E(CDIH)=11.706 E(NCS )=0.000 E(NOE )=94.338 | | 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)=142.177 E(kin)=36.545 temperature=2.084 | | Etotal =126.547 grad(E)=0.276 E(BOND)=29.345 E(ANGL)=30.290 | | E(DIHE)=5.408 E(IMPR)=29.504 E(VDW )=7.945 E(ELEC)=62.448 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=8.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12876.072 E(kin)=3965.681 temperature=226.107 | | Etotal =-16841.752 grad(E)=23.787 E(BOND)=1605.980 E(ANGL)=1154.200 | | E(DIHE)=2859.545 E(IMPR)=240.045 E(VDW )=1118.369 E(ELEC)=-23916.015 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=88.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12843.783 E(kin)=3955.324 temperature=225.517 | | Etotal =-16799.108 grad(E)=23.906 E(BOND)=1604.056 E(ANGL)=1137.466 | | E(DIHE)=2852.050 E(IMPR)=244.345 E(VDW )=1126.496 E(ELEC)=-23866.385 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=95.275 | | 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)=20.345 E(kin)=28.755 temperature=1.640 | | Etotal =31.500 grad(E)=0.120 E(BOND)=28.398 E(ANGL)=22.230 | | E(DIHE)=5.337 E(IMPR)=8.915 E(VDW )=15.095 E(ELEC)=26.850 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=5.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12716.642 E(kin)=3981.191 temperature=226.991 | | Etotal =-16697.834 grad(E)=24.096 E(BOND)=1616.827 E(ANGL)=1149.388 | | E(DIHE)=2847.945 E(IMPR)=250.276 E(VDW )=1125.065 E(ELEC)=-23791.789 | | E(HARM)=0.000 E(CDIH)=9.648 E(NCS )=0.000 E(NOE )=94.807 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.723 E(kin)=41.837 temperature=2.385 | | Etotal =136.966 grad(E)=0.285 E(BOND)=31.574 E(ANGL)=29.120 | | E(DIHE)=6.761 E(IMPR)=22.586 E(VDW )=12.147 E(ELEC)=88.740 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=7.384 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12911.732 E(kin)=3983.628 temperature=227.130 | | Etotal =-16895.360 grad(E)=23.790 E(BOND)=1576.327 E(ANGL)=1126.611 | | E(DIHE)=2854.202 E(IMPR)=241.099 E(VDW )=1227.646 E(ELEC)=-24021.211 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=93.606 | | 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)=-12908.504 E(kin)=3951.716 temperature=225.311 | | Etotal =-16860.220 grad(E)=23.836 E(BOND)=1603.311 E(ANGL)=1128.019 | | E(DIHE)=2850.208 E(IMPR)=241.989 E(VDW )=1194.076 E(ELEC)=-23977.513 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=89.651 | | 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)=17.212 E(kin)=26.189 temperature=1.493 | | Etotal =26.993 grad(E)=0.114 E(BOND)=30.095 E(ANGL)=15.770 | | E(DIHE)=6.692 E(IMPR)=7.570 E(VDW )=42.733 E(ELEC)=37.052 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=6.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12780.596 E(kin)=3971.366 temperature=226.431 | | Etotal =-16751.962 grad(E)=24.009 E(BOND)=1612.322 E(ANGL)=1142.265 | | E(DIHE)=2848.699 E(IMPR)=247.513 E(VDW )=1148.069 E(ELEC)=-23853.697 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=93.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.033 E(kin)=39.857 temperature=2.272 | | Etotal =136.415 grad(E)=0.271 E(BOND)=31.735 E(ANGL)=27.380 | | E(DIHE)=6.822 E(IMPR)=19.351 E(VDW )=42.017 E(ELEC)=115.640 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=7.480 | | 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 757914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12919.159 E(kin)=3949.269 temperature=225.171 | | Etotal =-16868.428 grad(E)=23.961 E(BOND)=1581.336 E(ANGL)=1146.455 | | E(DIHE)=2845.224 E(IMPR)=241.568 E(VDW )=1207.147 E(ELEC)=-23986.233 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=86.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12896.222 E(kin)=3946.759 temperature=225.028 | | Etotal =-16842.982 grad(E)=23.849 E(BOND)=1609.348 E(ANGL)=1126.356 | | E(DIHE)=2853.438 E(IMPR)=232.276 E(VDW )=1206.627 E(ELEC)=-23971.532 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=91.801 | | 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)=19.509 E(kin)=29.366 temperature=1.674 | | Etotal =32.982 grad(E)=0.137 E(BOND)=25.871 E(ANGL)=21.018 | | E(DIHE)=7.078 E(IMPR)=9.445 E(VDW )=12.094 E(ELEC)=36.310 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=7.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12809.503 E(kin)=3965.215 temperature=226.081 | | Etotal =-16774.717 grad(E)=23.969 E(BOND)=1611.578 E(ANGL)=1138.288 | | E(DIHE)=2849.884 E(IMPR)=243.704 E(VDW )=1162.708 E(ELEC)=-23883.156 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=92.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.494 E(kin)=38.994 temperature=2.223 | | Etotal =125.627 grad(E)=0.254 E(BOND)=30.402 E(ANGL)=26.836 | | E(DIHE)=7.186 E(IMPR)=18.619 E(VDW )=44.761 E(ELEC)=113.853 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=7.534 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00203 0.00643 0.02595 ang. mom. [amu A/ps] : 178127.87477 209175.82606 -4777.73856 kin. ener. [Kcal/mol] : 0.25268 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13285.121 E(kin)=3549.983 temperature=202.406 | | Etotal =-16835.104 grad(E)=24.100 E(BOND)=1558.885 E(ANGL)=1184.028 | | E(DIHE)=2845.224 E(IMPR)=259.770 E(VDW )=1207.147 E(ELEC)=-23986.233 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=86.141 | | 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 759619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13779.399 E(kin)=3502.427 temperature=199.694 | | Etotal =-17281.825 grad(E)=23.079 E(BOND)=1548.339 E(ANGL)=1022.576 | | E(DIHE)=2846.187 E(IMPR)=238.352 E(VDW )=1214.762 E(ELEC)=-24251.348 | | E(HARM)=0.000 E(CDIH)=7.124 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13608.812 E(kin)=3567.156 temperature=203.385 | | Etotal =-17175.968 grad(E)=22.992 E(BOND)=1526.815 E(ANGL)=1048.331 | | E(DIHE)=2846.405 E(IMPR)=229.613 E(VDW )=1192.822 E(ELEC)=-24122.613 | | E(HARM)=0.000 E(CDIH)=8.826 E(NCS )=0.000 E(NOE )=93.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.798 E(kin)=39.549 temperature=2.255 | | Etotal =112.806 grad(E)=0.341 E(BOND)=32.905 E(ANGL)=38.246 | | E(DIHE)=4.310 E(IMPR)=11.428 E(VDW )=20.577 E(ELEC)=72.278 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=4.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13928.000 E(kin)=3513.282 temperature=200.313 | | Etotal =-17441.281 grad(E)=22.695 E(BOND)=1492.814 E(ANGL)=1032.989 | | E(DIHE)=2839.700 E(IMPR)=207.586 E(VDW )=1236.772 E(ELEC)=-24347.736 | | E(HARM)=0.000 E(CDIH)=10.059 E(NCS )=0.000 E(NOE )=86.535 | | 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)=-13882.520 E(kin)=3526.094 temperature=201.044 | | Etotal =-17408.614 grad(E)=22.581 E(BOND)=1504.843 E(ANGL)=1016.122 | | E(DIHE)=2841.834 E(IMPR)=215.839 E(VDW )=1215.966 E(ELEC)=-24304.424 | | E(HARM)=0.000 E(CDIH)=9.847 E(NCS )=0.000 E(NOE )=91.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.748 E(kin)=21.417 temperature=1.221 | | Etotal =36.732 grad(E)=0.232 E(BOND)=21.853 E(ANGL)=18.922 | | E(DIHE)=5.207 E(IMPR)=9.441 E(VDW )=15.233 E(ELEC)=36.813 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=3.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13745.666 E(kin)=3546.625 temperature=202.214 | | Etotal =-17292.291 grad(E)=22.786 E(BOND)=1515.829 E(ANGL)=1032.227 | | E(DIHE)=2844.119 E(IMPR)=222.726 E(VDW )=1204.394 E(ELEC)=-24213.519 | | E(HARM)=0.000 E(CDIH)=9.336 E(NCS )=0.000 E(NOE )=92.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.738 E(kin)=37.854 temperature=2.158 | | Etotal =143.416 grad(E)=0.357 E(BOND)=30.014 E(ANGL)=34.202 | | E(DIHE)=5.298 E(IMPR)=12.541 E(VDW )=21.486 E(ELEC)=107.487 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=4.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14030.976 E(kin)=3479.950 temperature=198.413 | | Etotal =-17510.926 grad(E)=22.567 E(BOND)=1503.667 E(ANGL)=1002.169 | | E(DIHE)=2832.112 E(IMPR)=220.917 E(VDW )=1175.224 E(ELEC)=-24343.765 | | E(HARM)=0.000 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=91.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14005.434 E(kin)=3519.657 temperature=200.677 | | Etotal =-17525.092 grad(E)=22.381 E(BOND)=1493.081 E(ANGL)=1008.705 | | E(DIHE)=2838.749 E(IMPR)=213.246 E(VDW )=1198.269 E(ELEC)=-24377.467 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=91.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.055 E(kin)=28.479 temperature=1.624 | | Etotal =47.810 grad(E)=0.286 E(BOND)=19.892 E(ANGL)=22.695 | | E(DIHE)=5.170 E(IMPR)=6.571 E(VDW )=18.622 E(ELEC)=30.361 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=6.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13832.255 E(kin)=3537.636 temperature=201.702 | | Etotal =-17369.891 grad(E)=22.651 E(BOND)=1508.246 E(ANGL)=1024.386 | | E(DIHE)=2842.329 E(IMPR)=219.566 E(VDW )=1202.352 E(ELEC)=-24268.168 | | E(HARM)=0.000 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=92.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.666 E(kin)=37.246 temperature=2.124 | | Etotal =162.843 grad(E)=0.386 E(BOND)=29.111 E(ANGL)=32.779 | | E(DIHE)=5.833 E(IMPR)=11.799 E(VDW )=20.777 E(ELEC)=118.248 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=5.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13997.672 E(kin)=3532.361 temperature=201.401 | | Etotal =-17530.033 grad(E)=22.121 E(BOND)=1472.875 E(ANGL)=1038.131 | | E(DIHE)=2838.057 E(IMPR)=209.992 E(VDW )=1333.367 E(ELEC)=-24520.196 | | E(HARM)=0.000 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=87.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14004.253 E(kin)=3504.055 temperature=199.787 | | Etotal =-17508.308 grad(E)=22.390 E(BOND)=1487.521 E(ANGL)=1011.390 | | E(DIHE)=2837.587 E(IMPR)=215.966 E(VDW )=1254.687 E(ELEC)=-24417.923 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=91.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.840 E(kin)=24.156 temperature=1.377 | | Etotal =26.519 grad(E)=0.291 E(BOND)=24.642 E(ANGL)=20.506 | | E(DIHE)=4.372 E(IMPR)=7.349 E(VDW )=59.148 E(ELEC)=77.895 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=3.904 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13875.255 E(kin)=3529.240 temperature=201.223 | | Etotal =-17404.495 grad(E)=22.586 E(BOND)=1503.065 E(ANGL)=1021.137 | | E(DIHE)=2841.144 E(IMPR)=218.666 E(VDW )=1215.436 E(ELEC)=-24305.607 | | E(HARM)=0.000 E(CDIH)=9.537 E(NCS )=0.000 E(NOE )=92.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.678 E(kin)=37.387 temperature=2.132 | | Etotal =153.806 grad(E)=0.381 E(BOND)=29.461 E(ANGL)=30.702 | | E(DIHE)=5.875 E(IMPR)=10.970 E(VDW )=41.376 E(ELEC)=127.314 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=4.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.01757 0.01139 0.00146 ang. mom. [amu A/ps] : 84217.10146 208.83635-120502.93648 kin. ener. [Kcal/mol] : 0.15483 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14469.068 E(kin)=3038.172 temperature=173.224 | | Etotal =-17507.240 grad(E)=22.189 E(BOND)=1451.594 E(ANGL)=1074.184 | | E(DIHE)=2838.057 E(IMPR)=218.013 E(VDW )=1333.367 E(ELEC)=-24520.196 | | E(HARM)=0.000 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=87.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14877.549 E(kin)=3114.331 temperature=177.567 | | Etotal =-17991.881 grad(E)=20.933 E(BOND)=1406.814 E(ANGL)=930.625 | | E(DIHE)=2839.719 E(IMPR)=195.752 E(VDW )=1310.695 E(ELEC)=-24769.429 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=88.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14702.337 E(kin)=3120.246 temperature=177.904 | | Etotal =-17822.583 grad(E)=21.383 E(BOND)=1415.948 E(ANGL)=966.183 | | E(DIHE)=2839.317 E(IMPR)=204.009 E(VDW )=1264.179 E(ELEC)=-24609.092 | | E(HARM)=0.000 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=86.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.810 E(kin)=24.627 temperature=1.404 | | Etotal =110.180 grad(E)=0.249 E(BOND)=26.218 E(ANGL)=26.117 | | E(DIHE)=4.346 E(IMPR)=8.121 E(VDW )=29.192 E(ELEC)=84.787 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=4.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15051.579 E(kin)=3059.488 temperature=174.440 | | Etotal =-18111.066 grad(E)=21.052 E(BOND)=1373.608 E(ANGL)=916.240 | | E(DIHE)=2835.799 E(IMPR)=204.264 E(VDW )=1379.975 E(ELEC)=-24918.011 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=90.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14992.646 E(kin)=3089.871 temperature=176.172 | | Etotal =-18082.517 grad(E)=20.893 E(BOND)=1393.864 E(ANGL)=912.469 | | E(DIHE)=2833.909 E(IMPR)=197.932 E(VDW )=1366.939 E(ELEC)=-24888.155 | | E(HARM)=0.000 E(CDIH)=8.452 E(NCS )=0.000 E(NOE )=92.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.263 E(kin)=19.504 temperature=1.112 | | Etotal =44.953 grad(E)=0.167 E(BOND)=20.031 E(ANGL)=14.414 | | E(DIHE)=3.631 E(IMPR)=6.087 E(VDW )=18.487 E(ELEC)=56.098 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=3.700 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14847.492 E(kin)=3105.059 temperature=177.038 | | Etotal =-17952.550 grad(E)=21.138 E(BOND)=1404.906 E(ANGL)=939.326 | | E(DIHE)=2836.613 E(IMPR)=200.970 E(VDW )=1315.559 E(ELEC)=-24748.624 | | E(HARM)=0.000 E(CDIH)=9.263 E(NCS )=0.000 E(NOE )=89.436 | | 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 100 steps ----------------------- | E(kin)+E(total)=173.290 E(kin)=26.909 temperature=1.534 | | Etotal =154.828 grad(E)=0.324 E(BOND)=25.811 E(ANGL)=34.150 | | E(DIHE)=4.832 E(IMPR)=7.794 E(VDW )=56.894 E(ELEC)=156.962 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=4.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15036.116 E(kin)=3071.037 temperature=175.098 | | Etotal =-18107.153 grad(E)=20.888 E(BOND)=1370.935 E(ANGL)=930.800 | | E(DIHE)=2837.094 E(IMPR)=196.154 E(VDW )=1390.339 E(ELEC)=-24924.137 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=83.627 | | 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)=-15054.339 E(kin)=3067.687 temperature=174.907 | | Etotal =-18122.026 grad(E)=20.785 E(BOND)=1394.886 E(ANGL)=899.970 | | E(DIHE)=2836.745 E(IMPR)=195.920 E(VDW )=1401.828 E(ELEC)=-24945.861 | | E(HARM)=0.000 E(CDIH)=8.149 E(NCS )=0.000 E(NOE )=86.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.609 E(kin)=21.254 temperature=1.212 | | Etotal =23.624 grad(E)=0.130 E(BOND)=21.230 E(ANGL)=17.582 | | E(DIHE)=4.090 E(IMPR)=6.656 E(VDW )=26.999 E(ELEC)=27.878 | | E(HARM)=0.000 E(CDIH)=1.989 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 150 steps ----------------------------- | E(kin)+E(total)=-14916.441 E(kin)=3092.602 temperature=176.328 | | Etotal =-18009.042 grad(E)=21.020 E(BOND)=1401.566 E(ANGL)=926.208 | | E(DIHE)=2836.657 E(IMPR)=199.287 E(VDW )=1344.315 E(ELEC)=-24814.369 | | E(HARM)=0.000 E(CDIH)=8.892 E(NCS )=0.000 E(NOE )=88.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.990 E(kin)=30.719 temperature=1.751 | | Etotal =150.166 grad(E)=0.321 E(BOND)=24.833 E(ANGL)=34.996 | | E(DIHE)=4.599 E(IMPR)=7.806 E(VDW )=63.677 E(ELEC)=159.150 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=5.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15109.802 E(kin)=3054.707 temperature=174.167 | | Etotal =-18164.508 grad(E)=20.733 E(BOND)=1350.126 E(ANGL)=922.345 | | E(DIHE)=2831.819 E(IMPR)=195.700 E(VDW )=1335.372 E(ELEC)=-24907.211 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=97.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15073.339 E(kin)=3078.035 temperature=175.497 | | Etotal =-18151.374 grad(E)=20.708 E(BOND)=1384.739 E(ANGL)=900.275 | | E(DIHE)=2836.193 E(IMPR)=193.917 E(VDW )=1363.441 E(ELEC)=-24929.140 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=91.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.315 E(kin)=21.464 temperature=1.224 | | Etotal =28.227 grad(E)=0.122 E(BOND)=23.440 E(ANGL)=16.121 | | E(DIHE)=3.710 E(IMPR)=5.467 E(VDW )=20.331 E(ELEC)=23.313 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=3.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14955.665 E(kin)=3088.960 temperature=176.120 | | Etotal =-18044.625 grad(E)=20.942 E(BOND)=1397.359 E(ANGL)=919.725 | | E(DIHE)=2836.541 E(IMPR)=197.944 E(VDW )=1349.097 E(ELEC)=-24843.062 | | E(HARM)=0.000 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=89.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.057 E(kin)=29.372 temperature=1.675 | | Etotal =144.603 grad(E)=0.315 E(BOND)=25.553 E(ANGL)=33.311 | | E(DIHE)=4.398 E(IMPR)=7.653 E(VDW )=56.683 E(ELEC)=146.977 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.01478 0.02372 -0.01325 ang. mom. [amu A/ps] : 73405.67605 157346.78299 -91664.27704 kin. ener. [Kcal/mol] : 0.33628 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15464.603 E(kin)=2670.413 temperature=152.256 | | Etotal =-18135.016 grad(E)=20.879 E(BOND)=1339.803 E(ANGL)=952.992 | | E(DIHE)=2831.819 E(IMPR)=204.869 E(VDW )=1335.372 E(ELEC)=-24907.211 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=97.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15935.462 E(kin)=2622.122 temperature=149.503 | | Etotal =-18557.585 grad(E)=19.548 E(BOND)=1313.945 E(ANGL)=829.147 | | E(DIHE)=2829.396 E(IMPR)=170.820 E(VDW )=1471.625 E(ELEC)=-25268.475 | | E(HARM)=0.000 E(CDIH)=9.868 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15753.483 E(kin)=2686.997 temperature=153.202 | | Etotal =-18440.480 grad(E)=19.892 E(BOND)=1327.004 E(ANGL)=843.251 | | E(DIHE)=2833.323 E(IMPR)=184.778 E(VDW )=1368.326 E(ELEC)=-25094.308 | | E(HARM)=0.000 E(CDIH)=8.970 E(NCS )=0.000 E(NOE )=88.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.803 E(kin)=29.469 temperature=1.680 | | Etotal =120.010 grad(E)=0.321 E(BOND)=27.907 E(ANGL)=27.271 | | E(DIHE)=3.503 E(IMPR)=8.327 E(VDW )=41.173 E(ELEC)=108.067 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=3.041 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16044.927 E(kin)=2638.271 temperature=150.424 | | Etotal =-18683.198 grad(E)=19.432 E(BOND)=1306.241 E(ANGL)=806.814 | | E(DIHE)=2829.769 E(IMPR)=176.437 E(VDW )=1536.519 E(ELEC)=-25432.037 | | E(HARM)=0.000 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=84.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15979.318 E(kin)=2644.576 temperature=150.783 | | Etotal =-18623.894 grad(E)=19.507 E(BOND)=1306.756 E(ANGL)=816.857 | | E(DIHE)=2827.940 E(IMPR)=177.056 E(VDW )=1479.289 E(ELEC)=-25328.169 | | E(HARM)=0.000 E(CDIH)=9.491 E(NCS )=0.000 E(NOE )=86.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.357 E(kin)=17.933 temperature=1.022 | | Etotal =49.784 grad(E)=0.165 E(BOND)=22.922 E(ANGL)=13.216 | | E(DIHE)=3.720 E(IMPR)=8.583 E(VDW )=30.801 E(ELEC)=47.418 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=3.010 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15866.401 E(kin)=2665.786 temperature=151.992 | | Etotal =-18532.187 grad(E)=19.699 E(BOND)=1316.880 E(ANGL)=830.054 | | E(DIHE)=2830.632 E(IMPR)=180.917 E(VDW )=1423.807 E(ELEC)=-25211.238 | | E(HARM)=0.000 E(CDIH)=9.231 E(NCS )=0.000 E(NOE )=87.530 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.234 E(kin)=32.325 temperature=1.843 | | Etotal =129.810 grad(E)=0.319 E(BOND)=27.470 E(ANGL)=25.166 | | E(DIHE)=4.505 E(IMPR)=9.296 E(VDW )=66.334 E(ELEC)=143.653 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=3.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16063.063 E(kin)=2611.819 temperature=148.915 | | Etotal =-18674.882 grad(E)=19.469 E(BOND)=1315.827 E(ANGL)=819.508 | | E(DIHE)=2835.509 E(IMPR)=169.080 E(VDW )=1500.336 E(ELEC)=-25404.034 | | E(HARM)=0.000 E(CDIH)=8.512 E(NCS )=0.000 E(NOE )=80.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16070.212 E(kin)=2632.498 temperature=150.094 | | Etotal =-18702.710 grad(E)=19.357 E(BOND)=1301.824 E(ANGL)=804.204 | | E(DIHE)=2830.678 E(IMPR)=178.546 E(VDW )=1513.434 E(ELEC)=-25426.962 | | E(HARM)=0.000 E(CDIH)=7.757 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.601 E(kin)=14.477 temperature=0.825 | | Etotal =15.775 grad(E)=0.116 E(BOND)=19.622 E(ANGL)=14.593 | | E(DIHE)=5.610 E(IMPR)=4.963 E(VDW )=13.913 E(ELEC)=28.695 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=3.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15934.338 E(kin)=2654.690 temperature=151.360 | | Etotal =-18589.028 grad(E)=19.585 E(BOND)=1311.861 E(ANGL)=821.437 | | E(DIHE)=2830.647 E(IMPR)=180.127 E(VDW )=1453.683 E(ELEC)=-25283.146 | | E(HARM)=0.000 E(CDIH)=8.739 E(NCS )=0.000 E(NOE )=87.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.539 E(kin)=31.823 temperature=1.814 | | Etotal =133.336 grad(E)=0.314 E(BOND)=26.111 E(ANGL)=25.332 | | E(DIHE)=4.901 E(IMPR)=8.189 E(VDW )=69.160 E(ELEC)=156.120 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=3.410 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16082.429 E(kin)=2625.326 temperature=149.686 | | Etotal =-18707.756 grad(E)=19.343 E(BOND)=1296.879 E(ANGL)=816.864 | | E(DIHE)=2834.007 E(IMPR)=183.864 E(VDW )=1454.256 E(ELEC)=-25389.522 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=90.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16062.515 E(kin)=2633.537 temperature=150.154 | | Etotal =-18696.052 grad(E)=19.380 E(BOND)=1293.050 E(ANGL)=814.133 | | E(DIHE)=2837.491 E(IMPR)=178.538 E(VDW )=1480.748 E(ELEC)=-25392.265 | | E(HARM)=0.000 E(CDIH)=7.492 E(NCS )=0.000 E(NOE )=84.761 | | 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)=11.457 E(kin)=13.834 temperature=0.789 | | Etotal =18.164 grad(E)=0.126 E(BOND)=22.947 E(ANGL)=11.408 | | E(DIHE)=3.776 E(IMPR)=7.085 E(VDW )=11.642 E(ELEC)=22.093 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=2.283 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15966.382 E(kin)=2649.402 temperature=151.058 | | Etotal =-18615.784 grad(E)=19.534 E(BOND)=1307.158 E(ANGL)=819.611 | | E(DIHE)=2832.358 E(IMPR)=179.729 E(VDW )=1460.449 E(ELEC)=-25310.426 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=86.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.203 E(kin)=29.854 temperature=1.702 | | Etotal =124.756 grad(E)=0.293 E(BOND)=26.633 E(ANGL)=22.887 | | E(DIHE)=5.510 E(IMPR)=7.958 E(VDW )=61.307 E(ELEC)=143.648 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=3.400 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.00178 0.02454 0.01463 ang. mom. [amu A/ps] : -36726.35902-160943.21852-131005.32422 kin. ener. [Kcal/mol] : 0.28808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16517.141 E(kin)=2155.553 temperature=122.901 | | Etotal =-18672.694 grad(E)=19.535 E(BOND)=1296.879 E(ANGL)=844.877 | | E(DIHE)=2834.007 E(IMPR)=190.912 E(VDW )=1454.256 E(ELEC)=-25389.522 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=90.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16944.211 E(kin)=2198.111 temperature=125.327 | | Etotal =-19142.322 grad(E)=18.141 E(BOND)=1200.957 E(ANGL)=728.735 | | E(DIHE)=2827.372 E(IMPR)=165.311 E(VDW )=1497.463 E(ELEC)=-25648.617 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=79.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16788.183 E(kin)=2244.901 temperature=127.995 | | Etotal =-19033.084 grad(E)=18.360 E(BOND)=1219.569 E(ANGL)=740.617 | | E(DIHE)=2830.250 E(IMPR)=162.753 E(VDW )=1469.104 E(ELEC)=-25552.470 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=89.427 | | 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)=137.284 E(kin)=35.419 temperature=2.019 | | Etotal =114.407 grad(E)=0.319 E(BOND)=17.319 E(ANGL)=26.448 | | E(DIHE)=3.442 E(IMPR)=7.760 E(VDW )=10.448 E(ELEC)=89.413 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=3.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17030.055 E(kin)=2203.849 temperature=125.655 | | Etotal =-19233.904 grad(E)=17.969 E(BOND)=1202.113 E(ANGL)=701.973 | | E(DIHE)=2838.629 E(IMPR)=141.364 E(VDW )=1599.169 E(ELEC)=-25814.032 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=88.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17002.877 E(kin)=2202.950 temperature=125.603 | | Etotal =-19205.827 grad(E)=17.942 E(BOND)=1207.402 E(ANGL)=709.450 | | E(DIHE)=2834.957 E(IMPR)=153.988 E(VDW )=1537.273 E(ELEC)=-25741.449 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=86.044 | | 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)=35.124 E(kin)=18.748 temperature=1.069 | | Etotal =34.879 grad(E)=0.158 E(BOND)=15.558 E(ANGL)=16.099 | | E(DIHE)=4.363 E(IMPR)=5.695 E(VDW )=28.356 E(ELEC)=47.721 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=3.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16895.530 E(kin)=2223.925 temperature=126.799 | | Etotal =-19119.455 grad(E)=18.151 E(BOND)=1213.486 E(ANGL)=725.033 | | E(DIHE)=2832.604 E(IMPR)=158.370 E(VDW )=1503.188 E(ELEC)=-25646.960 | | E(HARM)=0.000 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=87.735 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.846 E(kin)=35.255 temperature=2.010 | | Etotal =120.883 grad(E)=0.327 E(BOND)=17.550 E(ANGL)=26.873 | | E(DIHE)=4.580 E(IMPR)=8.095 E(VDW )=40.229 E(ELEC)=118.593 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=4.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17049.093 E(kin)=2223.074 temperature=126.751 | | Etotal =-19272.167 grad(E)=17.680 E(BOND)=1224.877 E(ANGL)=700.553 | | E(DIHE)=2830.534 E(IMPR)=143.213 E(VDW )=1620.721 E(ELEC)=-25882.846 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=83.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17034.201 E(kin)=2195.216 temperature=125.162 | | Etotal =-19229.417 grad(E)=17.894 E(BOND)=1204.510 E(ANGL)=717.009 | | E(DIHE)=2830.477 E(IMPR)=153.312 E(VDW )=1613.448 E(ELEC)=-25845.793 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=89.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.422 E(kin)=16.748 temperature=0.955 | | Etotal =18.338 grad(E)=0.183 E(BOND)=16.199 E(ANGL)=11.015 | | E(DIHE)=4.505 E(IMPR)=6.368 E(VDW )=19.566 E(ELEC)=31.227 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=5.456 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16941.754 E(kin)=2214.355 temperature=126.254 | | Etotal =-19156.109 grad(E)=18.065 E(BOND)=1210.494 E(ANGL)=722.359 | | E(DIHE)=2831.895 E(IMPR)=156.684 E(VDW )=1539.941 E(ELEC)=-25713.237 | | E(HARM)=0.000 E(CDIH)=7.551 E(NCS )=0.000 E(NOE )=88.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.585 E(kin)=33.246 temperature=1.896 | | Etotal =111.986 grad(E)=0.312 E(BOND)=17.627 E(ANGL)=23.156 | | E(DIHE)=4.664 E(IMPR)=7.930 E(VDW )=62.515 E(ELEC)=135.966 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=4.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17025.507 E(kin)=2211.305 temperature=126.080 | | Etotal =-19236.812 grad(E)=17.647 E(BOND)=1205.198 E(ANGL)=725.712 | | E(DIHE)=2812.206 E(IMPR)=154.914 E(VDW )=1610.541 E(ELEC)=-25844.231 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=91.807 | | 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)=-17052.295 E(kin)=2188.586 temperature=124.784 | | Etotal =-19240.881 grad(E)=17.873 E(BOND)=1202.553 E(ANGL)=711.892 | | E(DIHE)=2830.390 E(IMPR)=154.855 E(VDW )=1592.755 E(ELEC)=-25828.854 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=88.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.558 E(kin)=17.099 temperature=0.975 | | Etotal =24.310 grad(E)=0.166 E(BOND)=14.518 E(ANGL)=13.215 | | E(DIHE)=6.104 E(IMPR)=4.553 E(VDW )=24.255 E(ELEC)=23.210 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=2.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16969.389 E(kin)=2207.913 temperature=125.886 | | Etotal =-19177.302 grad(E)=18.017 E(BOND)=1208.509 E(ANGL)=719.742 | | E(DIHE)=2831.519 E(IMPR)=156.227 E(VDW )=1553.145 E(ELEC)=-25742.141 | | E(HARM)=0.000 E(CDIH)=7.522 E(NCS )=0.000 E(NOE )=88.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.841 E(kin)=32.040 temperature=1.827 | | Etotal =104.407 grad(E)=0.295 E(BOND)=17.250 E(ANGL)=21.595 | | E(DIHE)=5.104 E(IMPR)=7.279 E(VDW )=60.009 E(ELEC)=128.476 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=4.296 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.01594 0.01840 -0.01264 ang. mom. [amu A/ps] : 96724.28293 -40269.99427-121479.53165 kin. ener. [Kcal/mol] : 0.26454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17466.222 E(kin)=1746.999 temperature=99.607 | | Etotal =-19213.221 grad(E)=17.776 E(BOND)=1205.198 E(ANGL)=749.304 | | E(DIHE)=2812.206 E(IMPR)=154.914 E(VDW )=1610.541 E(ELEC)=-25844.231 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=91.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17963.356 E(kin)=1777.537 temperature=101.348 | | Etotal =-19740.893 grad(E)=15.897 E(BOND)=1105.756 E(ANGL)=622.227 | | E(DIHE)=2823.007 E(IMPR)=126.095 E(VDW )=1631.376 E(ELEC)=-26147.141 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=91.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17764.344 E(kin)=1814.927 temperature=103.480 | | Etotal =-19579.271 grad(E)=16.300 E(BOND)=1121.451 E(ANGL)=640.260 | | E(DIHE)=2823.833 E(IMPR)=139.401 E(VDW )=1603.238 E(ELEC)=-26005.362 | | E(HARM)=0.000 E(CDIH)=7.972 E(NCS )=0.000 E(NOE )=89.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.442 E(kin)=29.526 temperature=1.683 | | Etotal =132.936 grad(E)=0.440 E(BOND)=19.205 E(ANGL)=27.009 | | E(DIHE)=2.693 E(IMPR)=5.835 E(VDW )=11.896 E(ELEC)=99.022 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=1.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17988.531 E(kin)=1758.904 temperature=100.286 | | Etotal =-19747.435 grad(E)=15.853 E(BOND)=1101.126 E(ANGL)=598.109 | | E(DIHE)=2820.139 E(IMPR)=134.938 E(VDW )=1689.036 E(ELEC)=-26183.678 | | E(HARM)=0.000 E(CDIH)=7.389 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17984.156 E(kin)=1756.383 temperature=100.142 | | Etotal =-19740.540 grad(E)=15.820 E(BOND)=1102.462 E(ANGL)=616.537 | | E(DIHE)=2822.591 E(IMPR)=136.489 E(VDW )=1658.563 E(ELEC)=-26174.350 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=89.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.496 E(kin)=13.404 temperature=0.764 | | Etotal =13.776 grad(E)=0.211 E(BOND)=13.225 E(ANGL)=13.393 | | E(DIHE)=3.571 E(IMPR)=4.441 E(VDW )=14.576 E(ELEC)=15.756 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17874.250 E(kin)=1785.655 temperature=101.811 | | Etotal =-19659.905 grad(E)=16.060 E(BOND)=1111.957 E(ANGL)=628.398 | | E(DIHE)=2823.212 E(IMPR)=137.945 E(VDW )=1630.900 E(ELEC)=-26089.856 | | E(HARM)=0.000 E(CDIH)=7.711 E(NCS )=0.000 E(NOE )=89.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.993 E(kin)=37.183 temperature=2.120 | | Etotal =124.229 grad(E)=0.420 E(BOND)=19.027 E(ANGL)=24.395 | | E(DIHE)=3.223 E(IMPR)=5.386 E(VDW )=30.695 E(ELEC)=110.300 | | E(HARM)=0.000 E(CDIH)=1.346 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 782243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18013.085 E(kin)=1736.890 temperature=99.030 | | Etotal =-19749.976 grad(E)=15.738 E(BOND)=1108.688 E(ANGL)=597.320 | | E(DIHE)=2822.994 E(IMPR)=140.242 E(VDW )=1700.979 E(ELEC)=-26207.975 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=82.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18001.699 E(kin)=1756.225 temperature=100.133 | | Etotal =-19757.925 grad(E)=15.784 E(BOND)=1102.136 E(ANGL)=602.753 | | E(DIHE)=2823.417 E(IMPR)=130.815 E(VDW )=1683.604 E(ELEC)=-26193.899 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=86.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.005 E(kin)=12.758 temperature=0.727 | | Etotal =15.427 grad(E)=0.154 E(BOND)=13.605 E(ANGL)=10.184 | | E(DIHE)=3.583 E(IMPR)=5.728 E(VDW )=7.503 E(ELEC)=20.125 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17916.733 E(kin)=1775.845 temperature=101.252 | | Etotal =-19692.578 grad(E)=15.968 E(BOND)=1108.683 E(ANGL)=619.850 | | E(DIHE)=2823.281 E(IMPR)=135.569 E(VDW )=1648.468 E(ELEC)=-26124.537 | | E(HARM)=0.000 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=88.786 | | 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)=139.471 E(kin)=34.183 temperature=1.949 | | Etotal =111.816 grad(E)=0.377 E(BOND)=18.013 E(ANGL)=24.031 | | E(DIHE)=3.349 E(IMPR)=6.447 E(VDW )=35.555 E(ELEC)=103.205 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=4.221 | | 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 783292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17991.949 E(kin)=1735.542 temperature=98.954 | | Etotal =-19727.491 grad(E)=16.035 E(BOND)=1117.988 E(ANGL)=623.523 | | E(DIHE)=2828.368 E(IMPR)=137.522 E(VDW )=1680.313 E(ELEC)=-26208.730 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=87.740 | | 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)=-18002.785 E(kin)=1751.592 temperature=99.869 | | Etotal =-19754.377 grad(E)=15.784 E(BOND)=1101.864 E(ANGL)=609.635 | | E(DIHE)=2825.104 E(IMPR)=134.970 E(VDW )=1692.881 E(ELEC)=-26212.089 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=86.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.052 E(kin)=12.643 temperature=0.721 | | Etotal =14.154 grad(E)=0.080 E(BOND)=10.494 E(ANGL)=12.441 | | E(DIHE)=4.322 E(IMPR)=5.783 E(VDW )=7.534 E(ELEC)=18.466 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=2.513 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17938.246 E(kin)=1769.782 temperature=100.906 | | Etotal =-19708.028 grad(E)=15.922 E(BOND)=1106.978 E(ANGL)=617.296 | | E(DIHE)=2823.737 E(IMPR)=135.419 E(VDW )=1659.571 E(ELEC)=-26146.425 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=88.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.466 E(kin)=32.040 temperature=1.827 | | Etotal =100.714 grad(E)=0.339 E(BOND)=16.721 E(ANGL)=22.167 | | E(DIHE)=3.702 E(IMPR)=6.293 E(VDW )=36.499 E(ELEC)=97.524 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : -0.01764 -0.00796 -0.00776 ang. mom. [amu A/ps] : 2355.01505-142191.40004 24594.94222 kin. ener. [Kcal/mol] : 0.15284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18404.429 E(kin)=1323.063 temperature=75.436 | | Etotal =-19727.491 grad(E)=16.035 E(BOND)=1117.988 E(ANGL)=623.523 | | E(DIHE)=2828.368 E(IMPR)=137.522 E(VDW )=1680.313 E(ELEC)=-26208.730 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=87.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18884.558 E(kin)=1329.884 temperature=75.825 | | Etotal =-20214.443 grad(E)=13.891 E(BOND)=1004.358 E(ANGL)=517.013 | | E(DIHE)=2826.146 E(IMPR)=115.796 E(VDW )=1653.272 E(ELEC)=-26428.030 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=91.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18713.877 E(kin)=1373.435 temperature=78.308 | | Etotal =-20087.312 grad(E)=14.355 E(BOND)=1023.471 E(ANGL)=536.627 | | E(DIHE)=2825.518 E(IMPR)=118.441 E(VDW )=1642.026 E(ELEC)=-26324.146 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=84.308 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.207 E(kin)=35.221 temperature=2.008 | | Etotal =123.974 grad(E)=0.433 E(BOND)=24.977 E(ANGL)=22.297 | | E(DIHE)=2.633 E(IMPR)=4.195 E(VDW )=16.792 E(ELEC)=71.454 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=3.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18937.876 E(kin)=1324.619 temperature=75.524 | | Etotal =-20262.495 grad(E)=13.732 E(BOND)=1009.026 E(ANGL)=502.866 | | E(DIHE)=2821.075 E(IMPR)=111.624 E(VDW )=1730.405 E(ELEC)=-26525.967 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=82.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18922.164 E(kin)=1321.795 temperature=75.363 | | Etotal =-20243.959 grad(E)=13.825 E(BOND)=1000.569 E(ANGL)=509.825 | | E(DIHE)=2821.508 E(IMPR)=113.206 E(VDW )=1694.341 E(ELEC)=-26476.168 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=86.620 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.603 E(kin)=12.030 temperature=0.686 | | Etotal =15.479 grad(E)=0.137 E(BOND)=15.304 E(ANGL)=8.663 | | E(DIHE)=3.944 E(IMPR)=3.712 E(VDW )=23.731 E(ELEC)=38.159 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=2.789 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18818.021 E(kin)=1347.615 temperature=76.836 | | Etotal =-20165.635 grad(E)=14.090 E(BOND)=1012.020 E(ANGL)=523.226 | | E(DIHE)=2823.513 E(IMPR)=115.823 E(VDW )=1668.184 E(ELEC)=-26400.157 | | E(HARM)=0.000 E(CDIH)=6.292 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.664 E(kin)=36.868 temperature=2.102 | | Etotal =118.064 grad(E)=0.417 E(BOND)=23.668 E(ANGL)=21.580 | | E(DIHE)=3.907 E(IMPR)=4.747 E(VDW )=33.268 E(ELEC)=95.177 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18949.346 E(kin)=1311.904 temperature=74.799 | | Etotal =-20261.250 grad(E)=13.699 E(BOND)=986.952 E(ANGL)=513.438 | | E(DIHE)=2816.794 E(IMPR)=108.192 E(VDW )=1743.055 E(ELEC)=-26519.540 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=84.098 | | 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)=-18950.650 E(kin)=1316.418 temperature=75.057 | | Etotal =-20267.068 grad(E)=13.744 E(BOND)=1002.457 E(ANGL)=510.973 | | E(DIHE)=2819.481 E(IMPR)=114.477 E(VDW )=1750.601 E(ELEC)=-26556.844 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=85.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.428 E(kin)=11.111 temperature=0.633 | | Etotal =12.214 grad(E)=0.083 E(BOND)=14.342 E(ANGL)=6.096 | | E(DIHE)=1.919 E(IMPR)=5.831 E(VDW )=15.842 E(ELEC)=26.882 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=2.465 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18862.230 E(kin)=1337.216 temperature=76.243 | | Etotal =-20199.446 grad(E)=13.975 E(BOND)=1008.832 E(ANGL)=519.142 | | E(DIHE)=2822.169 E(IMPR)=115.374 E(VDW )=1695.656 E(ELEC)=-26452.386 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=85.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.352 E(kin)=34.112 temperature=1.945 | | Etotal =107.837 grad(E)=0.380 E(BOND)=21.502 E(ANGL)=18.873 | | E(DIHE)=3.875 E(IMPR)=5.173 E(VDW )=48.280 E(ELEC)=108.332 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=3.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18882.085 E(kin)=1298.947 temperature=74.061 | | Etotal =-20181.032 grad(E)=14.073 E(BOND)=1008.733 E(ANGL)=531.663 | | E(DIHE)=2810.650 E(IMPR)=118.535 E(VDW )=1735.505 E(ELEC)=-26485.310 | | E(HARM)=0.000 E(CDIH)=7.937 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)=-18927.080 E(kin)=1307.230 temperature=74.533 | | Etotal =-20234.310 grad(E)=13.799 E(BOND)=1000.854 E(ANGL)=513.076 | | E(DIHE)=2820.570 E(IMPR)=116.716 E(VDW )=1708.312 E(ELEC)=-26488.633 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=88.321 | | 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)=18.718 E(kin)=8.584 temperature=0.489 | | Etotal =24.783 grad(E)=0.112 E(BOND)=14.211 E(ANGL)=8.851 | | E(DIHE)=5.014 E(IMPR)=4.156 E(VDW )=17.702 E(ELEC)=15.891 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=3.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18878.443 E(kin)=1329.719 temperature=75.815 | | Etotal =-20208.162 grad(E)=13.931 E(BOND)=1006.838 E(ANGL)=517.625 | | E(DIHE)=2821.769 E(IMPR)=115.710 E(VDW )=1698.820 E(ELEC)=-26461.448 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=86.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.578 E(kin)=32.553 temperature=1.856 | | Etotal =95.410 grad(E)=0.343 E(BOND)=20.228 E(ANGL)=17.136 | | E(DIHE)=4.246 E(IMPR)=4.973 E(VDW )=43.088 E(ELEC)=95.453 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00772 0.00569 0.00901 ang. mom. [amu A/ps] : -57204.93720 -30361.54747 -83395.53015 kin. ener. [Kcal/mol] : 0.06091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19298.697 E(kin)=882.335 temperature=50.307 | | Etotal =-20181.032 grad(E)=14.073 E(BOND)=1008.733 E(ANGL)=531.663 | | E(DIHE)=2810.650 E(IMPR)=118.535 E(VDW )=1735.505 E(ELEC)=-26485.310 | | E(HARM)=0.000 E(CDIH)=7.937 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 | ------------------------------------------------------------------------------- NBONDS: found 786359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19831.911 E(kin)=887.911 temperature=50.625 | | Etotal =-20719.822 grad(E)=11.290 E(BOND)=901.385 E(ANGL)=422.042 | | E(DIHE)=2813.526 E(IMPR)=92.128 E(VDW )=1774.644 E(ELEC)=-26811.969 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=81.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19636.221 E(kin)=941.492 temperature=53.680 | | Etotal =-20577.713 grad(E)=11.894 E(BOND)=913.602 E(ANGL)=438.774 | | E(DIHE)=2816.986 E(IMPR)=99.802 E(VDW )=1715.668 E(ELEC)=-26652.625 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=84.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.794 E(kin)=36.095 temperature=2.058 | | Etotal =136.218 grad(E)=0.585 E(BOND)=18.742 E(ANGL)=25.786 | | E(DIHE)=2.177 E(IMPR)=4.834 E(VDW )=22.160 E(ELEC)=101.670 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=3.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19879.915 E(kin)=883.935 temperature=50.398 | | Etotal =-20763.850 grad(E)=10.989 E(BOND)=905.167 E(ANGL)=402.040 | | E(DIHE)=2807.593 E(IMPR)=98.580 E(VDW )=1785.321 E(ELEC)=-26850.593 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=83.215 | | 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)=-19862.556 E(kin)=882.573 temperature=50.321 | | Etotal =-20745.129 grad(E)=11.213 E(BOND)=893.913 E(ANGL)=411.526 | | E(DIHE)=2812.435 E(IMPR)=93.573 E(VDW )=1806.532 E(ELEC)=-26852.950 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=84.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.840 E(kin)=10.936 temperature=0.624 | | Etotal =15.674 grad(E)=0.238 E(BOND)=9.992 E(ANGL)=9.514 | | E(DIHE)=2.710 E(IMPR)=2.730 E(VDW )=17.387 E(ELEC)=21.671 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=3.008 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19749.388 E(kin)=912.032 temperature=52.000 | | Etotal =-20661.421 grad(E)=11.553 E(BOND)=903.757 E(ANGL)=425.150 | | E(DIHE)=2814.710 E(IMPR)=96.687 E(VDW )=1761.100 E(ELEC)=-26752.788 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=84.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.730 E(kin)=39.738 temperature=2.266 | | Etotal =128.092 grad(E)=0.562 E(BOND)=17.957 E(ANGL)=23.735 | | E(DIHE)=3.349 E(IMPR)=5.011 E(VDW )=49.606 E(ELEC)=124.241 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=3.427 | | 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 787420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19883.548 E(kin)=893.332 temperature=50.934 | | Etotal =-20776.880 grad(E)=10.824 E(BOND)=868.812 E(ANGL)=401.737 | | E(DIHE)=2808.174 E(IMPR)=96.919 E(VDW )=1767.508 E(ELEC)=-26812.527 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=86.773 | | 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)=-19881.482 E(kin)=877.503 temperature=50.032 | | Etotal =-20758.985 grad(E)=11.150 E(BOND)=888.102 E(ANGL)=412.995 | | E(DIHE)=2810.437 E(IMPR)=93.504 E(VDW )=1786.671 E(ELEC)=-26840.672 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=84.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.084 E(kin)=8.707 temperature=0.496 | | Etotal =8.936 grad(E)=0.173 E(BOND)=10.440 E(ANGL)=6.941 | | E(DIHE)=3.320 E(IMPR)=3.008 E(VDW )=7.088 E(ELEC)=11.628 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=3.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19793.420 E(kin)=900.523 temperature=51.344 | | Etotal =-20693.942 grad(E)=11.419 E(BOND)=898.539 E(ANGL)=421.098 | | E(DIHE)=2813.286 E(IMPR)=95.626 E(VDW )=1769.624 E(ELEC)=-26782.082 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=84.304 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.741 E(kin)=36.646 temperature=2.089 | | Etotal =114.369 grad(E)=0.506 E(BOND)=17.486 E(ANGL)=20.602 | | E(DIHE)=3.900 E(IMPR)=4.691 E(VDW )=42.457 E(ELEC)=109.781 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=3.303 | | 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 788134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19830.209 E(kin)=871.767 temperature=49.705 | | Etotal =-20701.976 grad(E)=11.532 E(BOND)=901.879 E(ANGL)=418.110 | | E(DIHE)=2817.520 E(IMPR)=96.908 E(VDW )=1828.328 E(ELEC)=-26856.314 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=86.338 | | 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)=-19858.701 E(kin)=870.440 temperature=49.629 | | Etotal =-20729.141 grad(E)=11.229 E(BOND)=894.169 E(ANGL)=415.620 | | E(DIHE)=2815.948 E(IMPR)=92.870 E(VDW )=1797.154 E(ELEC)=-26835.074 | | E(HARM)=0.000 E(CDIH)=6.185 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.671 E(kin)=5.439 temperature=0.310 | | Etotal =17.553 grad(E)=0.108 E(BOND)=8.759 E(ANGL)=7.844 | | E(DIHE)=4.010 E(IMPR)=2.312 E(VDW )=30.836 E(ELEC)=25.185 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=2.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19809.740 E(kin)=893.002 temperature=50.915 | | Etotal =-20702.742 grad(E)=11.371 E(BOND)=897.446 E(ANGL)=419.729 | | E(DIHE)=2813.951 E(IMPR)=94.937 E(VDW )=1776.507 E(ELEC)=-26795.330 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=84.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.454 E(kin)=34.413 temperature=1.962 | | Etotal =100.596 grad(E)=0.449 E(BOND)=15.877 E(ANGL)=18.421 | | E(DIHE)=4.094 E(IMPR)=4.389 E(VDW )=41.614 E(ELEC)=98.611 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00462 0.02184 0.01211 ang. mom. [amu A/ps] : 2147.48137 67072.32790 -36166.81993 kin. ener. [Kcal/mol] : 0.22686 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20255.106 E(kin)=446.870 temperature=25.479 | | Etotal =-20701.976 grad(E)=11.532 E(BOND)=901.879 E(ANGL)=418.110 | | E(DIHE)=2817.520 E(IMPR)=96.908 E(VDW )=1828.328 E(ELEC)=-26856.314 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=86.338 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20746.508 E(kin)=462.863 temperature=26.391 | | Etotal =-21209.371 grad(E)=7.862 E(BOND)=786.654 E(ANGL)=319.961 | | E(DIHE)=2807.368 E(IMPR)=75.684 E(VDW )=1851.476 E(ELEC)=-27138.952 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=83.268 | | 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)=-20568.520 E(kin)=498.316 temperature=28.412 | | Etotal =-21066.835 grad(E)=8.693 E(BOND)=808.352 E(ANGL)=341.114 | | E(DIHE)=2813.917 E(IMPR)=78.862 E(VDW )=1822.543 E(ELEC)=-27019.243 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=82.310 | | 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 50 steps ----------------------- | E(kin)+E(total)=147.960 E(kin)=33.285 temperature=1.898 | | Etotal =120.949 grad(E)=0.748 E(BOND)=18.004 E(ANGL)=22.140 | | E(DIHE)=3.334 E(IMPR)=4.239 E(VDW )=12.105 E(ELEC)=82.121 | | E(HARM)=0.000 E(CDIH)=0.517 E(NCS )=0.000 E(NOE )=2.974 | | 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 789561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20802.844 E(kin)=448.777 temperature=25.587 | | Etotal =-21251.622 grad(E)=7.484 E(BOND)=798.212 E(ANGL)=310.329 | | E(DIHE)=2808.027 E(IMPR)=74.980 E(VDW )=1899.360 E(ELEC)=-27228.731 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=82.449 | | 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)=-20781.203 E(kin)=444.822 temperature=25.362 | | Etotal =-21226.026 grad(E)=7.825 E(BOND)=789.107 E(ANGL)=319.417 | | E(DIHE)=2808.962 E(IMPR)=72.498 E(VDW )=1889.735 E(ELEC)=-27193.227 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=82.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.494 E(kin)=8.125 temperature=0.463 | | Etotal =14.948 grad(E)=0.263 E(BOND)=6.008 E(ANGL)=7.064 | | E(DIHE)=1.284 E(IMPR)=2.528 E(VDW )=15.172 E(ELEC)=25.694 | | E(HARM)=0.000 E(CDIH)=0.539 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20674.861 E(kin)=471.569 temperature=26.887 | | Etotal =-21146.430 grad(E)=8.259 E(BOND)=798.730 E(ANGL)=330.265 | | E(DIHE)=2811.439 E(IMPR)=75.680 E(VDW )=1856.139 E(ELEC)=-27106.235 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=82.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.532 E(kin)=36.088 temperature=2.058 | | Etotal =117.309 grad(E)=0.709 E(BOND)=16.514 E(ANGL)=19.691 | | E(DIHE)=3.538 E(IMPR)=4.723 E(VDW )=36.291 E(ELEC)=106.158 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=2.512 | | 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 790396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20799.436 E(kin)=442.712 temperature=25.242 | | Etotal =-21242.147 grad(E)=7.586 E(BOND)=785.725 E(ANGL)=318.227 | | E(DIHE)=2811.251 E(IMPR)=72.590 E(VDW )=1878.356 E(ELEC)=-27192.475 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=78.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20803.982 E(kin)=438.006 temperature=24.973 | | Etotal =-21241.987 grad(E)=7.733 E(BOND)=787.198 E(ANGL)=314.253 | | E(DIHE)=2810.771 E(IMPR)=73.068 E(VDW )=1895.604 E(ELEC)=-27210.242 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=82.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.267 E(kin)=6.621 temperature=0.378 | | Etotal =7.698 grad(E)=0.217 E(BOND)=6.435 E(ANGL)=5.820 | | E(DIHE)=1.617 E(IMPR)=1.329 E(VDW )=8.425 E(ELEC)=10.966 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=1.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20717.902 E(kin)=460.381 temperature=26.249 | | Etotal =-21178.283 grad(E)=8.083 E(BOND)=794.886 E(ANGL)=324.928 | | E(DIHE)=2811.216 E(IMPR)=74.809 E(VDW )=1869.294 E(ELEC)=-27140.904 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=82.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.437 E(kin)=33.663 temperature=1.919 | | Etotal =105.940 grad(E)=0.642 E(BOND)=15.005 E(ANGL)=18.076 | | E(DIHE)=3.052 E(IMPR)=4.120 E(VDW )=35.324 E(ELEC)=99.785 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=2.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 791158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20765.127 E(kin)=422.582 temperature=24.094 | | Etotal =-21187.709 grad(E)=8.234 E(BOND)=788.084 E(ANGL)=330.426 | | E(DIHE)=2805.041 E(IMPR)=79.729 E(VDW )=1828.865 E(ELEC)=-27108.531 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=83.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20788.360 E(kin)=434.185 temperature=24.755 | | Etotal =-21222.545 grad(E)=7.807 E(BOND)=785.530 E(ANGL)=317.111 | | E(DIHE)=2810.758 E(IMPR)=74.526 E(VDW )=1841.480 E(ELEC)=-27138.471 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=82.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.731 E(kin)=5.965 temperature=0.340 | | Etotal =14.285 grad(E)=0.164 E(BOND)=6.097 E(ANGL)=5.233 | | E(DIHE)=2.179 E(IMPR)=2.026 E(VDW )=13.316 E(ELEC)=23.936 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=2.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20735.516 E(kin)=453.832 temperature=25.876 | | Etotal =-21189.348 grad(E)=8.014 E(BOND)=792.547 E(ANGL)=322.974 | | E(DIHE)=2811.102 E(IMPR)=74.739 E(VDW )=1862.341 E(ELEC)=-27140.296 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=82.346 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.151 E(kin)=31.424 temperature=1.792 | | Etotal =93.999 grad(E)=0.575 E(BOND)=13.949 E(ANGL)=16.228 | | E(DIHE)=2.866 E(IMPR)=3.711 E(VDW )=33.545 E(ELEC)=87.247 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=2.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85457 28.85857 -3.30032 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21187.709 grad(E)=8.234 E(BOND)=788.084 E(ANGL)=330.426 | | E(DIHE)=2805.041 E(IMPR)=79.729 E(VDW )=1828.865 E(ELEC)=-27108.531 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=83.897 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21195.819 grad(E)=7.986 E(BOND)=784.454 E(ANGL)=326.989 | | E(DIHE)=2805.067 E(IMPR)=78.954 E(VDW )=1828.777 E(ELEC)=-27108.683 | | E(HARM)=0.000 E(CDIH)=4.737 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21257.577 grad(E)=5.939 E(BOND)=755.863 E(ANGL)=301.187 | | E(DIHE)=2805.337 E(IMPR)=73.836 E(VDW )=1828.068 E(ELEC)=-27110.057 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=83.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21323.584 grad(E)=5.047 E(BOND)=716.227 E(ANGL)=277.171 | | E(DIHE)=2806.320 E(IMPR)=75.943 E(VDW )=1826.895 E(ELEC)=-27113.586 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=83.564 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21329.461 grad(E)=8.841 E(BOND)=694.695 E(ANGL)=273.415 | | E(DIHE)=2806.357 E(IMPR)=99.795 E(VDW )=1826.314 E(ELEC)=-27117.349 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=83.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21350.666 grad(E)=4.052 E(BOND)=701.618 E(ANGL)=273.958 | | E(DIHE)=2806.307 E(IMPR)=69.163 E(VDW )=1826.515 E(ELEC)=-27115.581 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=83.521 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21378.019 grad(E)=2.604 E(BOND)=689.088 E(ANGL)=266.833 | | E(DIHE)=2806.046 E(IMPR)=64.410 E(VDW )=1826.014 E(ELEC)=-27117.816 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=83.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-21391.015 grad(E)=2.821 E(BOND)=683.922 E(ANGL)=262.123 | | E(DIHE)=2805.813 E(IMPR)=64.676 E(VDW )=1825.596 E(ELEC)=-27120.760 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=83.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21398.087 grad(E)=4.788 E(BOND)=681.503 E(ANGL)=258.008 | | E(DIHE)=2806.070 E(IMPR)=70.890 E(VDW )=1824.238 E(ELEC)=-27125.990 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=83.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21402.945 grad(E)=2.710 E(BOND)=681.393 E(ANGL)=258.931 | | E(DIHE)=2805.943 E(IMPR)=62.681 E(VDW )=1824.724 E(ELEC)=-27123.950 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=83.494 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21416.761 grad(E)=2.117 E(BOND)=679.043 E(ANGL)=255.519 | | E(DIHE)=2805.999 E(IMPR)=61.112 E(VDW )=1823.311 E(ELEC)=-27128.717 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=83.352 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21417.724 grad(E)=2.685 E(BOND)=679.144 E(ANGL)=254.866 | | E(DIHE)=2806.038 E(IMPR)=62.834 E(VDW )=1822.869 E(ELEC)=-27130.350 | | E(HARM)=0.000 E(CDIH)=3.567 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21436.860 grad(E)=1.741 E(BOND)=679.220 E(ANGL)=250.717 | | E(DIHE)=2805.482 E(IMPR)=59.552 E(VDW )=1820.593 E(ELEC)=-27139.000 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=83.023 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21439.002 grad(E)=2.223 E(BOND)=681.438 E(ANGL)=250.130 | | E(DIHE)=2805.276 E(IMPR)=60.986 E(VDW )=1819.707 E(ELEC)=-27143.008 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=82.910 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21454.471 grad(E)=2.475 E(BOND)=681.816 E(ANGL)=246.612 | | E(DIHE)=2805.234 E(IMPR)=61.152 E(VDW )=1817.597 E(ELEC)=-27153.252 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=82.533 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21454.529 grad(E)=2.633 E(BOND)=682.149 E(ANGL)=246.565 | | E(DIHE)=2805.239 E(IMPR)=61.573 E(VDW )=1817.484 E(ELEC)=-27153.918 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=82.511 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21467.626 grad(E)=3.409 E(BOND)=684.452 E(ANGL)=243.892 | | E(DIHE)=2805.293 E(IMPR)=63.849 E(VDW )=1815.873 E(ELEC)=-27166.807 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=82.083 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21467.955 grad(E)=2.926 E(BOND)=683.783 E(ANGL)=243.996 | | E(DIHE)=2805.279 E(IMPR)=62.136 E(VDW )=1816.036 E(ELEC)=-27165.071 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=82.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21483.928 grad(E)=2.274 E(BOND)=684.148 E(ANGL)=242.193 | | E(DIHE)=2805.560 E(IMPR)=60.974 E(VDW )=1815.091 E(ELEC)=-27177.254 | | E(HARM)=0.000 E(CDIH)=3.538 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21484.528 grad(E)=2.720 E(BOND)=684.947 E(ANGL)=242.371 | | E(DIHE)=2805.645 E(IMPR)=62.352 E(VDW )=1814.982 E(ELEC)=-27180.101 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=81.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21495.983 grad(E)=2.912 E(BOND)=685.968 E(ANGL)=242.331 | | E(DIHE)=2806.137 E(IMPR)=62.637 E(VDW )=1814.578 E(ELEC)=-27192.794 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=81.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21496.464 grad(E)=2.382 E(BOND)=685.287 E(ANGL)=242.078 | | E(DIHE)=2806.048 E(IMPR)=61.056 E(VDW )=1814.577 E(ELEC)=-27190.681 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=81.624 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21507.519 grad(E)=1.492 E(BOND)=684.662 E(ANGL)=240.907 | | E(DIHE)=2805.836 E(IMPR)=58.816 E(VDW )=1814.438 E(ELEC)=-27197.558 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=81.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21508.018 grad(E)=1.777 E(BOND)=685.275 E(ANGL)=240.970 | | E(DIHE)=2805.792 E(IMPR)=59.348 E(VDW )=1814.477 E(ELEC)=-27199.354 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=81.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.752 grad(E)=1.752 E(BOND)=683.780 E(ANGL)=239.786 | | E(DIHE)=2805.747 E(IMPR)=58.736 E(VDW )=1814.226 E(ELEC)=-27202.455 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=81.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21514.768 grad(E)=1.839 E(BOND)=683.784 E(ANGL)=239.772 | | E(DIHE)=2805.747 E(IMPR)=58.894 E(VDW )=1814.220 E(ELEC)=-27202.612 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=81.632 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.850 grad(E)=2.086 E(BOND)=682.293 E(ANGL)=239.168 | | E(DIHE)=2805.981 E(IMPR)=58.827 E(VDW )=1813.807 E(ELEC)=-27206.162 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=81.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21520.911 grad(E)=1.891 E(BOND)=682.311 E(ANGL)=239.154 | | E(DIHE)=2805.958 E(IMPR)=58.431 E(VDW )=1813.832 E(ELEC)=-27205.843 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=81.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21529.537 grad(E)=1.302 E(BOND)=680.702 E(ANGL)=238.777 | | E(DIHE)=2805.891 E(IMPR)=56.931 E(VDW )=1813.428 E(ELEC)=-27210.477 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=81.718 | | 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= 0.0001 ----------------------- | Etotal =-21531.221 grad(E)=1.769 E(BOND)=680.785 E(ANGL)=239.369 | | E(DIHE)=2805.884 E(IMPR)=57.819 E(VDW )=1813.312 E(ELEC)=-27213.613 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=81.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21540.812 grad(E)=1.611 E(BOND)=679.762 E(ANGL)=239.646 | | E(DIHE)=2805.775 E(IMPR)=57.363 E(VDW )=1813.278 E(ELEC)=-27222.344 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=81.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21540.848 grad(E)=1.713 E(BOND)=679.898 E(ANGL)=239.778 | | E(DIHE)=2805.772 E(IMPR)=57.569 E(VDW )=1813.298 E(ELEC)=-27222.919 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=81.959 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21538.343 grad(E)=4.322 E(BOND)=680.925 E(ANGL)=240.098 | | E(DIHE)=2805.225 E(IMPR)=66.009 E(VDW )=1814.235 E(ELEC)=-27230.599 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=82.020 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-21544.807 grad(E)=1.638 E(BOND)=679.524 E(ANGL)=239.487 | | E(DIHE)=2805.520 E(IMPR)=57.600 E(VDW )=1813.626 E(ELEC)=-27226.296 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=81.979 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21549.756 grad(E)=1.061 E(BOND)=679.052 E(ANGL)=238.626 | | E(DIHE)=2805.283 E(IMPR)=56.797 E(VDW )=1814.249 E(ELEC)=-27229.305 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=81.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21550.527 grad(E)=1.376 E(BOND)=679.369 E(ANGL)=238.535 | | E(DIHE)=2805.164 E(IMPR)=57.300 E(VDW )=1814.663 E(ELEC)=-27231.041 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=81.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.521 grad(E)=1.128 E(BOND)=679.319 E(ANGL)=236.707 | | E(DIHE)=2805.176 E(IMPR)=56.877 E(VDW )=1815.769 E(ELEC)=-27235.893 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=81.894 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21558.329 grad(E)=1.760 E(BOND)=680.477 E(ANGL)=235.895 | | E(DIHE)=2805.221 E(IMPR)=57.859 E(VDW )=1816.936 E(ELEC)=-27240.368 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=81.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21560.386 grad(E)=3.071 E(BOND)=684.340 E(ANGL)=235.511 | | E(DIHE)=2805.113 E(IMPR)=61.318 E(VDW )=1820.093 E(ELEC)=-27252.612 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=81.860 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21562.815 grad(E)=1.605 E(BOND)=682.227 E(ANGL)=235.368 | | E(DIHE)=2805.148 E(IMPR)=57.447 E(VDW )=1818.678 E(ELEC)=-27247.435 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=81.862 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.948 grad(E)=1.188 E(BOND)=683.084 E(ANGL)=235.098 | | E(DIHE)=2805.048 E(IMPR)=56.908 E(VDW )=1820.343 E(ELEC)=-27254.069 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=81.832 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21568.801 grad(E)=1.641 E(BOND)=684.232 E(ANGL)=235.356 | | E(DIHE)=2805.005 E(IMPR)=57.645 E(VDW )=1821.427 E(ELEC)=-27258.077 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=81.820 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21572.588 grad(E)=2.150 E(BOND)=685.447 E(ANGL)=235.348 | | E(DIHE)=2805.021 E(IMPR)=58.706 E(VDW )=1824.498 E(ELEC)=-27267.122 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=81.810 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21573.177 grad(E)=1.511 E(BOND)=684.831 E(ANGL)=235.172 | | E(DIHE)=2805.010 E(IMPR)=57.344 E(VDW )=1823.633 E(ELEC)=-27264.701 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=81.810 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21577.931 grad(E)=1.062 E(BOND)=684.078 E(ANGL)=233.923 | | E(DIHE)=2805.008 E(IMPR)=57.094 E(VDW )=1825.615 E(ELEC)=-27269.156 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=81.815 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21578.336 grad(E)=1.353 E(BOND)=684.203 E(ANGL)=233.719 | | E(DIHE)=2805.022 E(IMPR)=57.647 E(VDW )=1826.432 E(ELEC)=-27270.880 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=81.820 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21582.353 grad(E)=1.406 E(BOND)=683.964 E(ANGL)=232.437 | | E(DIHE)=2804.988 E(IMPR)=57.675 E(VDW )=1828.458 E(ELEC)=-27275.493 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=81.824 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21582.356 grad(E)=1.368 E(BOND)=683.944 E(ANGL)=232.454 | | E(DIHE)=2804.988 E(IMPR)=57.611 E(VDW )=1828.401 E(ELEC)=-27275.369 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=81.824 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.516 grad(E)=1.556 E(BOND)=684.541 E(ANGL)=232.340 | | E(DIHE)=2805.185 E(IMPR)=57.666 E(VDW )=1830.294 E(ELEC)=-27281.061 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=81.781 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21585.668 grad(E)=1.259 E(BOND)=684.287 E(ANGL)=232.266 | | E(DIHE)=2805.147 E(IMPR)=57.223 E(VDW )=1829.944 E(ELEC)=-27280.061 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=81.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21589.352 grad(E)=0.931 E(BOND)=684.291 E(ANGL)=232.596 | | E(DIHE)=2805.019 E(IMPR)=56.493 E(VDW )=1831.125 E(ELEC)=-27284.307 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=81.740 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21589.759 grad(E)=1.230 E(BOND)=684.651 E(ANGL)=232.987 | | E(DIHE)=2804.981 E(IMPR)=56.769 E(VDW )=1831.706 E(ELEC)=-27286.254 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=81.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21593.158 grad(E)=1.755 E(BOND)=683.384 E(ANGL)=232.680 | | E(DIHE)=2805.090 E(IMPR)=57.331 E(VDW )=1833.297 E(ELEC)=-27290.260 | | E(HARM)=0.000 E(CDIH)=3.657 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21593.216 grad(E)=1.547 E(BOND)=683.433 E(ANGL)=232.653 | | E(DIHE)=2805.075 E(IMPR)=57.000 E(VDW )=1833.103 E(ELEC)=-27289.802 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=81.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21596.620 grad(E)=1.122 E(BOND)=682.478 E(ANGL)=232.160 | | E(DIHE)=2805.268 E(IMPR)=56.195 E(VDW )=1834.513 E(ELEC)=-27292.520 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=81.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21596.621 grad(E)=1.104 E(BOND)=682.481 E(ANGL)=232.160 | | E(DIHE)=2805.264 E(IMPR)=56.176 E(VDW )=1834.490 E(ELEC)=-27292.477 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=81.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.203 grad(E)=0.750 E(BOND)=681.816 E(ANGL)=231.473 | | E(DIHE)=2805.138 E(IMPR)=55.946 E(VDW )=1835.203 E(ELEC)=-27293.854 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=81.403 | | 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= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-21600.016 grad(E)=1.020 E(BOND)=681.721 E(ANGL)=231.192 | | E(DIHE)=2805.037 E(IMPR)=56.351 E(VDW )=1835.934 E(ELEC)=-27295.170 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=81.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21601.374 grad(E)=1.761 E(BOND)=682.444 E(ANGL)=231.390 | | E(DIHE)=2804.921 E(IMPR)=57.438 E(VDW )=1837.245 E(ELEC)=-27299.357 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=80.850 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-21601.906 grad(E)=1.096 E(BOND)=682.022 E(ANGL)=231.207 | | E(DIHE)=2804.957 E(IMPR)=56.372 E(VDW )=1836.774 E(ELEC)=-27297.907 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=80.987 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.150 grad(E)=0.819 E(BOND)=682.740 E(ANGL)=231.585 | | E(DIHE)=2804.883 E(IMPR)=56.087 E(VDW )=1837.697 E(ELEC)=-27301.536 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=80.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21604.231 grad(E)=0.975 E(BOND)=683.010 E(ANGL)=231.738 | | E(DIHE)=2804.869 E(IMPR)=56.265 E(VDW )=1837.919 E(ELEC)=-27302.369 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=80.634 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21606.877 grad(E)=0.734 E(BOND)=683.527 E(ANGL)=231.936 | | E(DIHE)=2804.806 E(IMPR)=55.854 E(VDW )=1838.897 E(ELEC)=-27305.980 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=80.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.499 grad(E)=1.062 E(BOND)=684.350 E(ANGL)=232.371 | | E(DIHE)=2804.771 E(IMPR)=56.179 E(VDW )=1839.703 E(ELEC)=-27308.771 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=80.208 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21609.150 grad(E)=1.907 E(BOND)=685.175 E(ANGL)=232.322 | | E(DIHE)=2804.668 E(IMPR)=57.288 E(VDW )=1841.592 E(ELEC)=-27313.852 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=79.955 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21609.685 grad(E)=1.226 E(BOND)=684.692 E(ANGL)=232.200 | | E(DIHE)=2804.697 E(IMPR)=56.237 E(VDW )=1840.941 E(ELEC)=-27312.172 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=80.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21612.005 grad(E)=0.820 E(BOND)=685.126 E(ANGL)=232.011 | | E(DIHE)=2804.629 E(IMPR)=55.643 E(VDW )=1842.374 E(ELEC)=-27315.453 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=79.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21612.013 grad(E)=0.870 E(BOND)=685.188 E(ANGL)=232.022 | | E(DIHE)=2804.625 E(IMPR)=55.681 E(VDW )=1842.471 E(ELEC)=-27315.666 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=79.951 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21613.827 grad(E)=0.631 E(BOND)=685.084 E(ANGL)=231.686 | | E(DIHE)=2804.528 E(IMPR)=55.519 E(VDW )=1843.442 E(ELEC)=-27317.776 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=79.995 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.604 grad(E)=0.917 E(BOND)=685.446 E(ANGL)=231.612 | | E(DIHE)=2804.421 E(IMPR)=55.799 E(VDW )=1844.662 E(ELEC)=-27320.324 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=80.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21616.226 grad(E)=1.513 E(BOND)=686.155 E(ANGL)=231.800 | | E(DIHE)=2804.377 E(IMPR)=56.449 E(VDW )=1847.048 E(ELEC)=-27325.947 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=80.284 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21616.489 grad(E)=1.073 E(BOND)=685.832 E(ANGL)=231.664 | | E(DIHE)=2804.386 E(IMPR)=55.812 E(VDW )=1846.382 E(ELEC)=-27324.419 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=80.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.528 grad(E)=0.867 E(BOND)=686.184 E(ANGL)=231.747 | | E(DIHE)=2804.156 E(IMPR)=55.610 E(VDW )=1848.172 E(ELEC)=-27328.449 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=80.463 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21618.541 grad(E)=0.939 E(BOND)=686.256 E(ANGL)=231.780 | | E(DIHE)=2804.137 E(IMPR)=55.683 E(VDW )=1848.335 E(ELEC)=-27328.805 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=80.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21620.109 grad(E)=0.998 E(BOND)=685.720 E(ANGL)=231.523 | | E(DIHE)=2803.851 E(IMPR)=55.744 E(VDW )=1849.969 E(ELEC)=-27331.322 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=80.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21620.109 grad(E)=0.994 E(BOND)=685.721 E(ANGL)=231.523 | | E(DIHE)=2803.852 E(IMPR)=55.740 E(VDW )=1849.963 E(ELEC)=-27331.313 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=80.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.033 grad(E)=0.666 E(BOND)=684.670 E(ANGL)=231.283 | | E(DIHE)=2803.797 E(IMPR)=55.113 E(VDW )=1851.755 E(ELEC)=-27333.407 | | E(HARM)=0.000 E(CDIH)=3.736 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.138 grad(E)=0.810 E(BOND)=684.485 E(ANGL)=231.297 | | E(DIHE)=2803.784 E(IMPR)=55.150 E(VDW )=1852.297 E(ELEC)=-27334.023 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=81.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.959 grad(E)=0.600 E(BOND)=683.635 E(ANGL)=231.301 | | E(DIHE)=2803.858 E(IMPR)=54.843 E(VDW )=1854.143 E(ELEC)=-27336.626 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=81.207 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21624.210 grad(E)=0.813 E(BOND)=683.413 E(ANGL)=231.444 | | E(DIHE)=2803.904 E(IMPR)=54.980 E(VDW )=1855.151 E(ELEC)=-27338.013 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=81.267 | | 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= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-21625.416 grad(E)=1.325 E(BOND)=684.200 E(ANGL)=231.358 | | E(DIHE)=2804.221 E(IMPR)=55.514 E(VDW )=1858.131 E(ELEC)=-27343.828 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=81.343 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21625.671 grad(E)=0.904 E(BOND)=683.840 E(ANGL)=231.292 | | E(DIHE)=2804.124 E(IMPR)=54.992 E(VDW )=1857.239 E(ELEC)=-27342.117 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=81.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.073 grad(E)=0.821 E(BOND)=684.630 E(ANGL)=230.906 | | E(DIHE)=2804.347 E(IMPR)=54.969 E(VDW )=1859.210 E(ELEC)=-27346.232 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=81.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21627.076 grad(E)=0.789 E(BOND)=684.588 E(ANGL)=230.912 | | E(DIHE)=2804.338 E(IMPR)=54.937 E(VDW )=1859.133 E(ELEC)=-27346.074 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=81.370 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21628.531 grad(E)=0.575 E(BOND)=684.921 E(ANGL)=230.444 | | E(DIHE)=2804.532 E(IMPR)=54.595 E(VDW )=1860.481 E(ELEC)=-27348.669 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=81.418 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21628.766 grad(E)=0.785 E(BOND)=685.290 E(ANGL)=230.288 | | E(DIHE)=2804.654 E(IMPR)=54.689 E(VDW )=1861.299 E(ELEC)=-27350.207 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=81.449 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21630.062 grad(E)=1.205 E(BOND)=685.503 E(ANGL)=229.789 | | E(DIHE)=2804.667 E(IMPR)=55.129 E(VDW )=1863.519 E(ELEC)=-27353.822 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=81.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21630.133 grad(E)=0.971 E(BOND)=685.401 E(ANGL)=229.839 | | E(DIHE)=2804.663 E(IMPR)=54.857 E(VDW )=1863.100 E(ELEC)=-27353.153 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=81.508 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.600 grad(E)=0.686 E(BOND)=685.762 E(ANGL)=229.671 | | E(DIHE)=2804.586 E(IMPR)=54.629 E(VDW )=1864.957 E(ELEC)=-27356.368 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=81.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21631.608 grad(E)=0.736 E(BOND)=685.814 E(ANGL)=229.674 | | E(DIHE)=2804.580 E(IMPR)=54.673 E(VDW )=1865.105 E(ELEC)=-27356.619 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=81.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.846 grad(E)=0.538 E(BOND)=686.133 E(ANGL)=229.667 | | E(DIHE)=2804.550 E(IMPR)=54.492 E(VDW )=1866.249 E(ELEC)=-27359.216 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=81.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.190 grad(E)=0.774 E(BOND)=686.642 E(ANGL)=229.821 | | E(DIHE)=2804.531 E(IMPR)=54.631 E(VDW )=1867.269 E(ELEC)=-27361.479 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=81.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21633.738 grad(E)=1.401 E(BOND)=687.235 E(ANGL)=230.169 | | E(DIHE)=2804.414 E(IMPR)=55.188 E(VDW )=1869.570 E(ELEC)=-27365.797 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=81.677 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21634.147 grad(E)=0.792 E(BOND)=686.904 E(ANGL)=229.966 | | E(DIHE)=2804.458 E(IMPR)=54.523 E(VDW )=1868.650 E(ELEC)=-27364.093 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=81.666 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.431 grad(E)=0.536 E(BOND)=686.538 E(ANGL)=229.899 | | E(DIHE)=2804.371 E(IMPR)=54.339 E(VDW )=1870.029 E(ELEC)=-27365.967 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=81.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21635.600 grad(E)=0.704 E(BOND)=686.495 E(ANGL)=229.951 | | E(DIHE)=2804.330 E(IMPR)=54.478 E(VDW )=1870.758 E(ELEC)=-27366.935 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=81.633 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21636.886 grad(E)=0.743 E(BOND)=685.630 E(ANGL)=229.766 | | E(DIHE)=2804.359 E(IMPR)=54.405 E(VDW )=1872.443 E(ELEC)=-27368.725 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=81.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21636.906 grad(E)=0.842 E(BOND)=685.545 E(ANGL)=229.766 | | E(DIHE)=2804.364 E(IMPR)=54.484 E(VDW )=1872.684 E(ELEC)=-27368.975 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=81.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.817 grad(E)=1.017 E(BOND)=685.069 E(ANGL)=229.774 | | E(DIHE)=2804.442 E(IMPR)=54.724 E(VDW )=1874.649 E(ELEC)=-27371.640 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=81.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21637.909 grad(E)=0.758 E(BOND)=685.127 E(ANGL)=229.736 | | E(DIHE)=2804.423 E(IMPR)=54.464 E(VDW )=1874.188 E(ELEC)=-27371.024 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=81.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.122 grad(E)=0.490 E(BOND)=685.046 E(ANGL)=229.758 | | E(DIHE)=2804.368 E(IMPR)=54.358 E(VDW )=1875.391 E(ELEC)=-27373.176 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=81.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21639.467 grad(E)=0.638 E(BOND)=685.196 E(ANGL)=229.945 | | E(DIHE)=2804.328 E(IMPR)=54.554 E(VDW )=1876.482 E(ELEC)=-27375.085 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=81.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21640.840 grad(E)=0.495 E(BOND)=685.193 E(ANGL)=230.053 | | E(DIHE)=2804.311 E(IMPR)=54.679 E(VDW )=1878.192 E(ELEC)=-27378.029 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=81.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21640.938 grad(E)=0.628 E(BOND)=685.340 E(ANGL)=230.178 | | E(DIHE)=2804.310 E(IMPR)=54.836 E(VDW )=1878.798 E(ELEC)=-27379.050 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=81.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-21641.529 grad(E)=1.322 E(BOND)=685.093 E(ANGL)=230.010 | | E(DIHE)=2804.427 E(IMPR)=55.327 E(VDW )=1881.057 E(ELEC)=-27382.022 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=80.896 | | 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= 106 ------ stepsize= -0.0002 ----------------------- | Etotal =-21641.840 grad(E)=0.800 E(BOND)=685.089 E(ANGL)=230.004 | | E(DIHE)=2804.381 E(IMPR)=54.800 E(VDW )=1880.211 E(ELEC)=-27380.926 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=80.949 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.804 grad(E)=0.618 E(BOND)=685.026 E(ANGL)=229.830 | | E(DIHE)=2804.413 E(IMPR)=54.521 E(VDW )=1881.685 E(ELEC)=-27382.937 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=80.900 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21642.809 grad(E)=0.661 E(BOND)=685.035 E(ANGL)=229.827 | | E(DIHE)=2804.415 E(IMPR)=54.540 E(VDW )=1881.795 E(ELEC)=-27383.086 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=80.896 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.765 grad(E)=0.482 E(BOND)=685.292 E(ANGL)=229.736 | | E(DIHE)=2804.259 E(IMPR)=54.490 E(VDW )=1882.962 E(ELEC)=-27385.169 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=80.891 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21643.999 grad(E)=0.686 E(BOND)=685.636 E(ANGL)=229.746 | | E(DIHE)=2804.140 E(IMPR)=54.726 E(VDW )=1883.903 E(ELEC)=-27386.824 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=80.888 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21644.912 grad(E)=0.935 E(BOND)=686.641 E(ANGL)=230.080 | | E(DIHE)=2804.020 E(IMPR)=54.988 E(VDW )=1885.863 E(ELEC)=-27391.122 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=80.914 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21644.965 grad(E)=0.746 E(BOND)=686.404 E(ANGL)=229.985 | | E(DIHE)=2804.042 E(IMPR)=54.803 E(VDW )=1885.489 E(ELEC)=-27390.311 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=80.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.992 grad(E)=0.599 E(BOND)=687.278 E(ANGL)=230.202 | | E(DIHE)=2804.224 E(IMPR)=54.439 E(VDW )=1886.970 E(ELEC)=-27393.704 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=80.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21645.997 grad(E)=0.637 E(BOND)=687.353 E(ANGL)=230.228 | | E(DIHE)=2804.237 E(IMPR)=54.452 E(VDW )=1887.074 E(ELEC)=-27393.938 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=80.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21647.036 grad(E)=0.490 E(BOND)=687.524 E(ANGL)=229.718 | | E(DIHE)=2804.236 E(IMPR)=54.341 E(VDW )=1888.068 E(ELEC)=-27395.613 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=80.964 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21647.189 grad(E)=0.677 E(BOND)=687.748 E(ANGL)=229.516 | | E(DIHE)=2804.240 E(IMPR)=54.467 E(VDW )=1888.636 E(ELEC)=-27396.547 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=80.978 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21647.902 grad(E)=1.039 E(BOND)=687.743 E(ANGL)=229.055 | | E(DIHE)=2804.162 E(IMPR)=54.950 E(VDW )=1890.126 E(ELEC)=-27398.707 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=80.978 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21648.040 grad(E)=0.715 E(BOND)=687.685 E(ANGL)=229.149 | | E(DIHE)=2804.183 E(IMPR)=54.580 E(VDW )=1889.692 E(ELEC)=-27398.090 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=80.977 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21649.054 grad(E)=0.548 E(BOND)=687.448 E(ANGL)=229.164 | | E(DIHE)=2804.197 E(IMPR)=54.407 E(VDW )=1890.713 E(ELEC)=-27399.690 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=80.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21649.093 grad(E)=0.657 E(BOND)=687.443 E(ANGL)=229.201 | | E(DIHE)=2804.202 E(IMPR)=54.470 E(VDW )=1890.961 E(ELEC)=-27400.069 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=80.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21649.947 grad(E)=0.750 E(BOND)=687.292 E(ANGL)=229.470 | | E(DIHE)=2804.214 E(IMPR)=54.493 E(VDW )=1892.061 E(ELEC)=-27402.166 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=80.975 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21649.948 grad(E)=0.724 E(BOND)=687.291 E(ANGL)=229.457 | | E(DIHE)=2804.213 E(IMPR)=54.472 E(VDW )=1892.023 E(ELEC)=-27402.095 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=80.975 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.953 grad(E)=0.533 E(BOND)=687.198 E(ANGL)=229.648 | | E(DIHE)=2804.056 E(IMPR)=54.458 E(VDW )=1893.116 E(ELEC)=-27404.190 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=80.999 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21650.985 grad(E)=0.628 E(BOND)=687.223 E(ANGL)=229.719 | | E(DIHE)=2804.024 E(IMPR)=54.550 E(VDW )=1893.353 E(ELEC)=-27404.633 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=81.005 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21651.955 grad(E)=0.557 E(BOND)=686.885 E(ANGL)=229.545 | | E(DIHE)=2803.918 E(IMPR)=54.665 E(VDW )=1894.324 E(ELEC)=-27406.116 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=81.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21652.020 grad(E)=0.712 E(BOND)=686.837 E(ANGL)=229.533 | | E(DIHE)=2803.885 E(IMPR)=54.836 E(VDW )=1894.653 E(ELEC)=-27406.606 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=81.031 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.628 grad(E)=0.889 E(BOND)=686.408 E(ANGL)=229.270 | | E(DIHE)=2803.843 E(IMPR)=55.097 E(VDW )=1896.069 E(ELEC)=-27408.206 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=81.076 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21652.753 grad(E)=0.593 E(BOND)=686.482 E(ANGL)=229.308 | | E(DIHE)=2803.854 E(IMPR)=54.821 E(VDW )=1895.651 E(ELEC)=-27407.743 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=81.063 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21653.483 grad(E)=0.424 E(BOND)=686.260 E(ANGL)=229.053 | | E(DIHE)=2803.825 E(IMPR)=54.789 E(VDW )=1896.481 E(ELEC)=-27408.783 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=81.106 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21653.669 grad(E)=0.595 E(BOND)=686.192 E(ANGL)=228.918 | | E(DIHE)=2803.804 E(IMPR)=54.966 E(VDW )=1897.168 E(ELEC)=-27409.630 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=81.142 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21654.265 grad(E)=0.961 E(BOND)=686.782 E(ANGL)=228.843 | | E(DIHE)=2803.811 E(IMPR)=55.196 E(VDW )=1898.825 E(ELEC)=-27412.801 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=81.264 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21654.348 grad(E)=0.696 E(BOND)=686.587 E(ANGL)=228.833 | | E(DIHE)=2803.808 E(IMPR)=54.980 E(VDW )=1898.392 E(ELEC)=-27411.982 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=81.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.158 grad(E)=0.466 E(BOND)=687.258 E(ANGL)=228.883 | | E(DIHE)=2803.819 E(IMPR)=54.745 E(VDW )=1899.572 E(ELEC)=-27414.624 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=81.323 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21655.190 grad(E)=0.555 E(BOND)=687.457 E(ANGL)=228.919 | | E(DIHE)=2803.823 E(IMPR)=54.782 E(VDW )=1899.859 E(ELEC)=-27415.258 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=81.345 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.987 grad(E)=0.383 E(BOND)=687.864 E(ANGL)=228.891 | | E(DIHE)=2803.779 E(IMPR)=54.553 E(VDW )=1900.744 E(ELEC)=-27417.072 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=81.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-21656.270 grad(E)=0.520 E(BOND)=688.487 E(ANGL)=228.984 | | E(DIHE)=2803.738 E(IMPR)=54.502 E(VDW )=1901.685 E(ELEC)=-27418.966 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=81.414 | | 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= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-21657.291 grad(E)=0.548 E(BOND)=688.433 E(ANGL)=228.571 | | E(DIHE)=2803.742 E(IMPR)=54.495 E(VDW )=1903.287 E(ELEC)=-27421.016 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=81.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21657.296 grad(E)=0.587 E(BOND)=688.454 E(ANGL)=228.558 | | E(DIHE)=2803.742 E(IMPR)=54.516 E(VDW )=1903.406 E(ELEC)=-27421.165 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=81.390 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21657.636 grad(E)=1.172 E(BOND)=688.764 E(ANGL)=228.546 | | E(DIHE)=2803.778 E(IMPR)=55.103 E(VDW )=1905.124 E(ELEC)=-27424.039 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=81.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21657.911 grad(E)=0.664 E(BOND)=688.575 E(ANGL)=228.505 | | E(DIHE)=2803.762 E(IMPR)=54.582 E(VDW )=1904.429 E(ELEC)=-27422.891 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=81.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21658.676 grad(E)=0.446 E(BOND)=688.750 E(ANGL)=228.633 | | E(DIHE)=2803.727 E(IMPR)=54.525 E(VDW )=1905.413 E(ELEC)=-27424.826 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=81.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21658.724 grad(E)=0.550 E(BOND)=688.856 E(ANGL)=228.711 | | E(DIHE)=2803.717 E(IMPR)=54.603 E(VDW )=1905.732 E(ELEC)=-27425.445 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=81.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21659.439 grad(E)=0.448 E(BOND)=688.815 E(ANGL)=228.821 | | E(DIHE)=2803.711 E(IMPR)=54.573 E(VDW )=1906.583 E(ELEC)=-27427.033 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=81.287 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21659.510 grad(E)=0.593 E(BOND)=688.856 E(ANGL)=228.904 | | E(DIHE)=2803.710 E(IMPR)=54.689 E(VDW )=1906.953 E(ELEC)=-27427.711 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=81.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21660.006 grad(E)=0.837 E(BOND)=688.429 E(ANGL)=228.888 | | E(DIHE)=2803.760 E(IMPR)=54.901 E(VDW )=1908.099 E(ELEC)=-27429.114 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=81.233 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21660.084 grad(E)=0.592 E(BOND)=688.505 E(ANGL)=228.866 | | E(DIHE)=2803.746 E(IMPR)=54.708 E(VDW )=1907.787 E(ELEC)=-27428.738 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=81.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21660.789 grad(E)=0.414 E(BOND)=687.911 E(ANGL)=228.684 | | E(DIHE)=2803.763 E(IMPR)=54.562 E(VDW )=1908.557 E(ELEC)=-27429.248 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=81.203 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21660.828 grad(E)=0.507 E(BOND)=687.778 E(ANGL)=228.659 | | E(DIHE)=2803.769 E(IMPR)=54.610 E(VDW )=1908.787 E(ELEC)=-27429.397 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=81.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.522 grad(E)=0.443 E(BOND)=687.497 E(ANGL)=228.521 | | E(DIHE)=2803.746 E(IMPR)=54.489 E(VDW )=1909.486 E(ELEC)=-27430.231 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=81.169 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21661.581 grad(E)=0.582 E(BOND)=687.452 E(ANGL)=228.511 | | E(DIHE)=2803.738 E(IMPR)=54.528 E(VDW )=1909.764 E(ELEC)=-27430.555 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=81.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21661.870 grad(E)=0.928 E(BOND)=687.702 E(ANGL)=228.787 | | E(DIHE)=2803.775 E(IMPR)=54.638 E(VDW )=1910.676 E(ELEC)=-27432.532 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=81.187 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21662.047 grad(E)=0.531 E(BOND)=687.564 E(ANGL)=228.654 | | E(DIHE)=2803.760 E(IMPR)=54.388 E(VDW )=1910.325 E(ELEC)=-27431.780 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=81.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21662.614 grad(E)=0.361 E(BOND)=687.770 E(ANGL)=228.885 | | E(DIHE)=2803.841 E(IMPR)=54.175 E(VDW )=1910.753 E(ELEC)=-27433.137 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=81.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21662.770 grad(E)=0.486 E(BOND)=688.066 E(ANGL)=229.159 | | E(DIHE)=2803.914 E(IMPR)=54.108 E(VDW )=1911.132 E(ELEC)=-27434.312 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=81.249 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21663.367 grad(E)=0.608 E(BOND)=688.274 E(ANGL)=229.168 | | E(DIHE)=2803.965 E(IMPR)=54.105 E(VDW )=1911.840 E(ELEC)=-27435.846 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=81.268 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21663.368 grad(E)=0.592 E(BOND)=688.265 E(ANGL)=229.165 | | E(DIHE)=2803.963 E(IMPR)=54.095 E(VDW )=1911.820 E(ELEC)=-27435.804 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=81.267 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.927 grad(E)=0.525 E(BOND)=688.549 E(ANGL)=229.008 | | E(DIHE)=2803.981 E(IMPR)=53.981 E(VDW )=1912.600 E(ELEC)=-27437.139 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=81.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21663.930 grad(E)=0.493 E(BOND)=688.524 E(ANGL)=229.012 | | E(DIHE)=2803.979 E(IMPR)=53.969 E(VDW )=1912.553 E(ELEC)=-27437.060 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=81.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21664.511 grad(E)=0.354 E(BOND)=688.664 E(ANGL)=228.754 | | E(DIHE)=2803.992 E(IMPR)=53.877 E(VDW )=1913.034 E(ELEC)=-27437.938 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=81.222 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21664.655 grad(E)=0.503 E(BOND)=688.873 E(ANGL)=228.613 | | E(DIHE)=2804.006 E(IMPR)=53.942 E(VDW )=1913.427 E(ELEC)=-27438.639 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=81.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21665.049 grad(E)=0.827 E(BOND)=689.418 E(ANGL)=228.771 | | E(DIHE)=2804.076 E(IMPR)=54.182 E(VDW )=1914.336 E(ELEC)=-27440.877 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=81.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21665.153 grad(E)=0.547 E(BOND)=689.205 E(ANGL)=228.692 | | E(DIHE)=2804.053 E(IMPR)=53.960 E(VDW )=1914.047 E(ELEC)=-27440.177 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=81.155 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.682 grad(E)=0.471 E(BOND)=689.444 E(ANGL)=228.980 | | E(DIHE)=2804.015 E(IMPR)=54.026 E(VDW )=1914.645 E(ELEC)=-27441.752 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=81.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21665.684 grad(E)=0.501 E(BOND)=689.468 E(ANGL)=229.004 | | E(DIHE)=2804.013 E(IMPR)=54.050 E(VDW )=1914.685 E(ELEC)=-27441.856 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=81.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.168 grad(E)=0.496 E(BOND)=689.345 E(ANGL)=229.170 | | E(DIHE)=2803.952 E(IMPR)=54.000 E(VDW )=1915.167 E(ELEC)=-27442.735 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=81.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21666.171 grad(E)=0.539 E(BOND)=689.342 E(ANGL)=229.190 | | E(DIHE)=2803.947 E(IMPR)=54.021 E(VDW )=1915.211 E(ELEC)=-27442.814 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=81.080 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.735 grad(E)=0.396 E(BOND)=688.980 E(ANGL)=229.175 | | E(DIHE)=2803.961 E(IMPR)=53.706 E(VDW )=1915.669 E(ELEC)=-27443.224 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=81.066 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21666.749 grad(E)=0.458 E(BOND)=688.934 E(ANGL)=229.187 | | E(DIHE)=2803.964 E(IMPR)=53.697 E(VDW )=1915.755 E(ELEC)=-27443.299 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=81.064 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.317 grad(E)=0.331 E(BOND)=688.516 E(ANGL)=228.990 | | E(DIHE)=2803.922 E(IMPR)=53.582 E(VDW )=1916.089 E(ELEC)=-27443.471 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=81.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21667.399 grad(E)=0.445 E(BOND)=688.359 E(ANGL)=228.925 | | E(DIHE)=2803.901 E(IMPR)=53.614 E(VDW )=1916.277 E(ELEC)=-27443.563 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=81.049 | | 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= 171 ------ stepsize= 0.0004 ----------------------- | Etotal =-21667.915 grad(E)=0.611 E(BOND)=688.201 E(ANGL)=229.195 | | E(DIHE)=2804.046 E(IMPR)=53.604 E(VDW )=1916.685 E(ELEC)=-27444.574 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=81.008 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21667.927 grad(E)=0.528 E(BOND)=688.200 E(ANGL)=229.145 | | E(DIHE)=2804.027 E(IMPR)=53.566 E(VDW )=1916.629 E(ELEC)=-27444.441 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=81.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.264 grad(E)=0.658 E(BOND)=688.262 E(ANGL)=229.384 | | E(DIHE)=2804.117 E(IMPR)=53.622 E(VDW )=1916.949 E(ELEC)=-27445.463 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=80.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21668.315 grad(E)=0.462 E(BOND)=688.223 E(ANGL)=229.305 | | E(DIHE)=2804.093 E(IMPR)=53.511 E(VDW )=1916.862 E(ELEC)=-27445.193 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=80.995 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.748 grad(E)=0.316 E(BOND)=688.245 E(ANGL)=229.182 | | E(DIHE)=2804.087 E(IMPR)=53.533 E(VDW )=1917.032 E(ELEC)=-27445.738 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=80.996 | | 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= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.891 grad(E)=0.420 E(BOND)=688.362 E(ANGL)=229.121 | | E(DIHE)=2804.084 E(IMPR)=53.667 E(VDW )=1917.206 E(ELEC)=-27446.273 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=80.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21669.333 grad(E)=0.530 E(BOND)=688.274 E(ANGL)=228.734 | | E(DIHE)=2804.143 E(IMPR)=53.751 E(VDW )=1917.430 E(ELEC)=-27446.657 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=81.018 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.337 grad(E)=0.486 E(BOND)=688.272 E(ANGL)=228.760 | | E(DIHE)=2804.138 E(IMPR)=53.721 E(VDW )=1917.411 E(ELEC)=-27446.627 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=81.016 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.702 grad(E)=0.534 E(BOND)=688.359 E(ANGL)=228.576 | | E(DIHE)=2804.240 E(IMPR)=53.609 E(VDW )=1917.602 E(ELEC)=-27447.079 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=81.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.714 grad(E)=0.447 E(BOND)=688.332 E(ANGL)=228.595 | | E(DIHE)=2804.224 E(IMPR)=53.584 E(VDW )=1917.572 E(ELEC)=-27447.010 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=81.036 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.151 grad(E)=0.306 E(BOND)=688.620 E(ANGL)=228.601 | | E(DIHE)=2804.161 E(IMPR)=53.448 E(VDW )=1917.705 E(ELEC)=-27447.681 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=81.060 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21670.211 grad(E)=0.404 E(BOND)=688.822 E(ANGL)=228.634 | | E(DIHE)=2804.128 E(IMPR)=53.463 E(VDW )=1917.779 E(ELEC)=-27448.040 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=81.074 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21670.685 grad(E)=0.398 E(BOND)=689.481 E(ANGL)=228.767 | | E(DIHE)=2803.935 E(IMPR)=53.458 E(VDW )=1917.964 E(ELEC)=-27449.376 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=81.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21670.701 grad(E)=0.476 E(BOND)=689.653 E(ANGL)=228.814 | | E(DIHE)=2803.893 E(IMPR)=53.495 E(VDW )=1918.006 E(ELEC)=-27449.668 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=81.147 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.932 grad(E)=0.702 E(BOND)=690.185 E(ANGL)=228.956 | | E(DIHE)=2803.844 E(IMPR)=53.585 E(VDW )=1918.217 E(ELEC)=-27450.893 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=81.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21671.022 grad(E)=0.430 E(BOND)=689.976 E(ANGL)=228.890 | | E(DIHE)=2803.860 E(IMPR)=53.431 E(VDW )=1918.142 E(ELEC)=-27450.470 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=81.194 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21671.395 grad(E)=0.330 E(BOND)=689.812 E(ANGL)=228.804 | | E(DIHE)=2803.887 E(IMPR)=53.431 E(VDW )=1918.254 E(ELEC)=-27450.719 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=81.220 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21671.479 grad(E)=0.475 E(BOND)=689.748 E(ANGL)=228.776 | | E(DIHE)=2803.907 E(IMPR)=53.519 E(VDW )=1918.342 E(ELEC)=-27450.903 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=81.241 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21671.797 grad(E)=0.547 E(BOND)=689.397 E(ANGL)=228.691 | | E(DIHE)=2803.880 E(IMPR)=53.754 E(VDW )=1918.591 E(ELEC)=-27451.263 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=81.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21671.830 grad(E)=0.406 E(BOND)=689.460 E(ANGL)=228.699 | | E(DIHE)=2803.886 E(IMPR)=53.627 E(VDW )=1918.531 E(ELEC)=-27451.180 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=81.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.217 grad(E)=0.281 E(BOND)=689.234 E(ANGL)=228.738 | | E(DIHE)=2803.871 E(IMPR)=53.610 E(VDW )=1918.703 E(ELEC)=-27451.564 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=81.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.355 grad(E)=0.382 E(BOND)=689.100 E(ANGL)=228.845 | | E(DIHE)=2803.857 E(IMPR)=53.667 E(VDW )=1918.890 E(ELEC)=-27451.965 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=81.278 | | 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= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-21672.724 grad(E)=0.567 E(BOND)=688.844 E(ANGL)=229.164 | | E(DIHE)=2803.852 E(IMPR)=53.736 E(VDW )=1919.277 E(ELEC)=-27452.772 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=81.247 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21672.741 grad(E)=0.465 E(BOND)=688.868 E(ANGL)=229.096 | | E(DIHE)=2803.852 E(IMPR)=53.682 E(VDW )=1919.209 E(ELEC)=-27452.633 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=81.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.019 grad(E)=0.510 E(BOND)=688.662 E(ANGL)=229.216 | | E(DIHE)=2803.836 E(IMPR)=53.697 E(VDW )=1919.565 E(ELEC)=-27453.113 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=81.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21673.043 grad(E)=0.386 E(BOND)=688.690 E(ANGL)=229.179 | | E(DIHE)=2803.839 E(IMPR)=53.641 E(VDW )=1919.486 E(ELEC)=-27453.009 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=81.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.345 grad(E)=0.276 E(BOND)=688.507 E(ANGL)=229.001 | | E(DIHE)=2803.870 E(IMPR)=53.613 E(VDW )=1919.665 E(ELEC)=-27453.114 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=81.207 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21673.428 grad(E)=0.385 E(BOND)=688.399 E(ANGL)=228.878 | | E(DIHE)=2803.899 E(IMPR)=53.674 E(VDW )=1919.824 E(ELEC)=-27453.203 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=81.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21673.721 grad(E)=0.555 E(BOND)=688.288 E(ANGL)=228.748 | | E(DIHE)=2804.013 E(IMPR)=53.638 E(VDW )=1920.083 E(ELEC)=-27453.563 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=81.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21673.739 grad(E)=0.442 E(BOND)=688.294 E(ANGL)=228.762 | | E(DIHE)=2803.990 E(IMPR)=53.601 E(VDW )=1920.032 E(ELEC)=-27453.494 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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 | ------------------------------------------------------------------------------- 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= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.370 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.370 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.370 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.370 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.955 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.245 E(NOE)= 3.004 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.685 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.235 E(NOE)= 2.766 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.404 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.264 E(NOE)= 3.488 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.206 E(NOE)= 2.116 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.231 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.241 E(NOE)= 2.893 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.370 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.922 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.122 E(NOE)= 0.740 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.934 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.948 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.148 E(NOE)= 1.093 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 3.000 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.140 E(NOE)= 0.983 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.936 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.136 E(NOE)= 0.931 ========== 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)= 0.760 ========== 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)= 3.004 ========== 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)= 1.165 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.183 E(NOE)= 1.672 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.685 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.235 E(NOE)= 2.766 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.404 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.264 E(NOE)= 3.488 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.222 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.638 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.118 E(NOE)= 0.694 ========== 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)= 1.005 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.857 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.157 E(NOE)= 1.233 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.552 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.206 E(NOE)= 2.116 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.714 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.164 E(NOE)= 1.337 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.871 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.807 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.231 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.241 E(NOE)= 2.893 ========== spectrum 1 restraint 256 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD1 R= 4.673 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.936 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.166 E(NOE)= 1.373 ========== spectrum 1 restraint 271 ========== set-i-atoms 123 LEU HB2 set-j-atoms 123 LEU HG R= 2.879 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.169 E(NOE)= 1.431 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.641 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.101 E(NOE)= 0.505 ========== spectrum 1 restraint 409 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HD21 123 LEU HD22 123 LEU HD23 R= 3.815 NOE= 0.00 (- 0.00/+ 3.71) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.676 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.106 E(NOE)= 0.565 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.497 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.137 E(NOE)= 0.932 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.137 E(NOE)= 0.933 ========== 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)= 1.197 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.622 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.633 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.153 E(NOE)= 1.174 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.319 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.109 E(NOE)= 0.592 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.183 E(NOE)= 1.673 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.527 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.876 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.116 E(NOE)= 0.668 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.147 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.107 E(NOE)= 0.573 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.518 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.168 E(NOE)= 1.405 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.370 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.258 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.158 E(NOE)= 1.256 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 42 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 42 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 42.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.332495E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.590 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.590500 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.268 1.329 -0.061 0.936 250.000 ( 80 N | 80 CA ) 1.406 1.458 -0.052 0.682 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187439E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 C | 18 N | 18 HN ) 113.554 119.249 -5.695 0.494 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.570 109.283 -5.714 0.497 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.491 109.283 -5.792 0.511 50.000 ( 38 HN | 38 N | 38 CA ) 114.069 119.237 -5.168 0.407 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.191 108.693 5.498 0.460 50.000 ( 46 CA | 46 CB | 46 HB ) 100.620 108.278 -7.658 0.893 50.000 ( 50 N | 50 CA | 50 HA ) 103.008 108.051 -5.043 0.387 50.000 ( 65 HZ1 | 65 NZ | 65 HZ2 ) 103.105 108.199 -5.094 0.395 50.000 ( 74 N | 74 CA | 74 HA ) 114.636 108.051 6.585 0.661 50.000 ( 74 CD | 74 CE | 74 HE1 ) 98.780 108.724 -9.944 1.506 50.000 ( 80 HN | 80 N | 80 CA ) 113.480 119.237 -5.756 0.505 50.000 ( 79 C | 80 N | 80 HN ) 124.286 119.249 5.037 0.386 50.000 ( 97 HN | 97 N | 97 CA ) 113.465 119.237 -5.771 0.507 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.029 109.283 -6.254 0.596 50.000 ( 112 HN | 112 N | 112 CA ) 113.781 119.237 -5.455 0.453 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.082 109.283 -7.202 0.790 50.000 ( 123 CB | 123 CG | 123 HG ) 101.508 109.249 -7.740 0.913 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.051 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05073 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) -173.326 180.000 -6.674 1.357 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.920 180.000 5.080 0.786 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.571 180.000 5.429 0.898 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.440 180.000 5.560 0.942 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.706 180.000 -7.294 1.620 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.906 180.000 5.094 0.791 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.179 180.000 -5.821 1.032 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 174.726 180.000 5.274 0.847 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.334 180.000 -5.666 0.978 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 172.644 180.000 7.356 1.648 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.663 180.000 5.337 0.868 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 169.967 180.000 10.033 3.066 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.411 180.000 -5.589 0.951 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.132 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13161 (real) X-PLOR> evaluate ($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 $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3924 atoms have been selected out of 5884 SELRPN: 3924 atoms have been selected out of 5884 SELRPN: 3924 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5884 SELRPN: 1960 atoms have been selected out of 5884 SELRPN: 1960 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 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 5884 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11772 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21826.433 grad(E)=2.502 E(BOND)=688.294 E(ANGL)=127.657 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1920.032 E(ELEC)=-27453.494 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 2 ------ stepsize= 0.4017 ----------------------- | Etotal =-500.348 grad(E)=95.204 E(BOND)=10729.482 E(ANGL)=11593.698 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=2468.657 E(ELEC)=-28183.264 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-21826.549 grad(E)=2.506 E(BOND)=689.515 E(ANGL)=128.230 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1919.932 E(ELEC)=-27455.306 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21826.735 grad(E)=2.503 E(BOND)=689.744 E(ANGL)=127.887 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1919.802 E(ELEC)=-27455.247 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-21826.833 grad(E)=2.510 E(BOND)=690.160 E(ANGL)=127.461 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1919.628 E(ELEC)=-27455.161 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21827.300 grad(E)=2.504 E(BOND)=690.375 E(ANGL)=127.403 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1919.536 E(ELEC)=-27455.694 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-21827.641 grad(E)=2.507 E(BOND)=691.103 E(ANGL)=127.359 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1919.482 E(ELEC)=-27456.665 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-21827.606 grad(E)=2.554 E(BOND)=690.356 E(ANGL)=129.871 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1919.208 E(ELEC)=-27458.121 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-21827.929 grad(E)=2.510 E(BOND)=690.604 E(ANGL)=128.433 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1919.328 E(ELEC)=-27457.373 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21828.053 grad(E)=2.508 E(BOND)=687.297 E(ANGL)=127.389 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1919.021 E(ELEC)=-27452.839 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-21828.113 grad(E)=2.501 E(BOND)=688.451 E(ANGL)=127.718 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1919.128 E(ELEC)=-27454.489 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21828.193 grad(E)=2.501 E(BOND)=688.341 E(ANGL)=127.699 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1919.094 E(ELEC)=-27454.405 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 13 ------ stepsize= 0.0034 ----------------------- | Etotal =-21828.712 grad(E)=2.506 E(BOND)=687.471 E(ANGL)=127.559 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1918.818 E(ELEC)=-27453.640 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 14 ------ stepsize= 0.0031 ----------------------- | Etotal =-21828.867 grad(E)=2.520 E(BOND)=686.856 E(ANGL)=127.482 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1918.626 E(ELEC)=-27452.910 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-21828.956 grad(E)=2.555 E(BOND)=689.577 E(ANGL)=129.504 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1918.585 E(ELEC)=-27457.701 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-21829.268 grad(E)=2.510 E(BOND)=688.203 E(ANGL)=128.349 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1918.571 E(ELEC)=-27455.470 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21829.492 grad(E)=2.501 E(BOND)=688.407 E(ANGL)=127.772 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1918.534 E(ELEC)=-27455.285 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21829.492 grad(E)=2.501 E(BOND)=688.422 E(ANGL)=127.751 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1918.533 E(ELEC)=-27455.278 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-21829.564 grad(E)=2.501 E(BOND)=688.826 E(ANGL)=127.706 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1918.482 E(ELEC)=-27455.657 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 20 ------ stepsize= 0.0041 ----------------------- | Etotal =-21829.938 grad(E)=2.514 E(BOND)=692.593 E(ANGL)=127.404 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1918.051 E(ELEC)=-27459.064 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 21 ------ stepsize= 0.0010 ----------------------- | Etotal =-21829.953 grad(E)=2.522 E(BOND)=693.577 E(ANGL)=127.358 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1917.951 E(ELEC)=-27459.919 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21830.372 grad(E)=2.509 E(BOND)=697.257 E(ANGL)=127.302 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1917.291 E(ELEC)=-27463.302 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-21830.375 grad(E)=2.507 E(BOND)=696.936 E(ANGL)=127.286 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1917.343 E(ELEC)=-27463.019 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-21830.613 grad(E)=2.503 E(BOND)=694.204 E(ANGL)=127.194 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1916.997 E(ELEC)=-27460.087 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-21830.736 grad(E)=2.505 E(BOND)=690.545 E(ANGL)=127.102 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1916.533 E(ELEC)=-27455.995 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 26 ------ stepsize= 0.0010 ----------------------- | Etotal =-21830.779 grad(E)=2.512 E(BOND)=685.454 E(ANGL)=129.073 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1916.090 E(ELEC)=-27452.475 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 27 ------ stepsize= -0.0005 ----------------------- | Etotal =-21830.878 grad(E)=2.502 E(BOND)=687.699 E(ANGL)=128.133 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1916.288 E(ELEC)=-27454.077 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21830.968 grad(E)=2.502 E(BOND)=686.642 E(ANGL)=127.911 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1916.069 E(ELEC)=-27452.670 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-21830.981 grad(E)=2.506 E(BOND)=686.088 E(ANGL)=127.813 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1915.953 E(ELEC)=-27451.913 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-21831.160 grad(E)=2.503 E(BOND)=686.152 E(ANGL)=127.813 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1915.729 E(ELEC)=-27451.933 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 31 ------ stepsize= 0.0010 ----------------------- | Etotal =-21831.384 grad(E)=2.511 E(BOND)=686.515 E(ANGL)=127.889 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1915.109 E(ELEC)=-27451.976 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-21831.904 grad(E)=2.501 E(BOND)=688.090 E(ANGL)=127.963 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1914.865 E(ELEC)=-27453.901 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21831.950 grad(E)=2.501 E(BOND)=688.828 E(ANGL)=128.010 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1914.795 E(ELEC)=-27454.661 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-21831.954 grad(E)=2.514 E(BOND)=687.717 E(ANGL)=126.622 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1914.768 E(ELEC)=-27452.140 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-21832.001 grad(E)=2.502 E(BOND)=688.254 E(ANGL)=127.262 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1914.780 E(ELEC)=-27453.377 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-21832.098 grad(E)=2.502 E(BOND)=688.681 E(ANGL)=127.265 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1914.750 E(ELEC)=-27453.875 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 37 ------ stepsize= 0.0030 ----------------------- | Etotal =-21832.512 grad(E)=2.507 E(BOND)=692.838 E(ANGL)=127.362 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1914.537 E(ELEC)=-27458.328 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 0.0015 ----------------------- | Etotal =-21832.746 grad(E)=2.518 E(BOND)=691.718 E(ANGL)=128.390 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1914.143 E(ELEC)=-27458.076 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 39 ------ stepsize= -0.0005 ----------------------- | Etotal =-21832.844 grad(E)=2.506 E(BOND)=691.995 E(ANGL)=127.988 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1914.266 E(ELEC)=-27458.172 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 40 ------ stepsize= 0.0010 ----------------------- | Etotal =-21832.707 grad(E)=2.537 E(BOND)=685.578 E(ANGL)=126.557 | | E(DIHE)=2803.990 E(IMPR)=2.013 E(VDW )=1913.856 E(ELEC)=-27449.778 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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 | ------------------------------------------------------------------------------- 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 5884 X-PLOR> vector do (refx=x) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17652 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14962 exclusions, 5043 interactions(1-4) and 9919 GB exclusions NBONDS: found 792006 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 =-24076.036 grad(E)=2.300 E(BOND)=691.995 E(ANGL)=127.988 | | E(DIHE)=560.798 E(IMPR)=2.013 E(VDW )=1914.266 E(ELEC)=-27458.172 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=81.146 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24085.157 grad(E)=1.940 E(BOND)=687.852 E(ANGL)=128.202 | | E(DIHE)=561.021 E(IMPR)=2.108 E(VDW )=1912.628 E(ELEC)=-27460.995 | | E(HARM)=0.010 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=80.875 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24105.006 grad(E)=2.308 E(BOND)=682.484 E(ANGL)=134.983 | | E(DIHE)=562.197 E(IMPR)=2.713 E(VDW )=1905.266 E(ELEC)=-27474.243 | | E(HARM)=0.329 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=79.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24134.532 grad(E)=1.785 E(BOND)=676.455 E(ANGL)=153.232 | | E(DIHE)=562.338 E(IMPR)=4.469 E(VDW )=1896.198 E(ELEC)=-27504.281 | | E(HARM)=1.452 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=72.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24134.573 grad(E)=1.857 E(BOND)=676.962 E(ANGL)=154.176 | | E(DIHE)=562.346 E(IMPR)=4.555 E(VDW )=1895.878 E(ELEC)=-27505.437 | | E(HARM)=1.515 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=72.740 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24159.916 grad(E)=1.539 E(BOND)=672.265 E(ANGL)=159.511 | | E(DIHE)=563.197 E(IMPR)=6.871 E(VDW )=1884.564 E(ELEC)=-27519.091 | | E(HARM)=2.930 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=67.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24163.824 grad(E)=2.144 E(BOND)=675.404 E(ANGL)=165.336 | | E(DIHE)=563.761 E(IMPR)=8.577 E(VDW )=1878.587 E(ELEC)=-27526.954 | | E(HARM)=4.102 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=65.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24175.303 grad(E)=2.505 E(BOND)=682.786 E(ANGL)=179.884 | | E(DIHE)=564.854 E(IMPR)=14.607 E(VDW )=1861.629 E(ELEC)=-27554.364 | | E(HARM)=8.460 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=60.499 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24182.146 grad(E)=1.447 E(BOND)=672.924 E(ANGL)=172.599 | | E(DIHE)=564.400 E(IMPR)=12.089 E(VDW )=1867.626 E(ELEC)=-27544.075 | | E(HARM)=6.553 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=62.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24193.697 grad(E)=1.109 E(BOND)=672.147 E(ANGL)=171.978 | | E(DIHE)=564.587 E(IMPR)=13.531 E(VDW )=1863.744 E(ELEC)=-27550.752 | | E(HARM)=7.611 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=61.312 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24195.528 grad(E)=1.493 E(BOND)=674.509 E(ANGL)=172.681 | | E(DIHE)=564.709 E(IMPR)=14.428 E(VDW )=1861.633 E(ELEC)=-27554.590 | | E(HARM)=8.315 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=60.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24206.785 grad(E)=1.465 E(BOND)=676.699 E(ANGL)=174.027 | | E(DIHE)=565.286 E(IMPR)=18.390 E(VDW )=1856.895 E(ELEC)=-27570.949 | | E(HARM)=11.394 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=58.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24207.067 grad(E)=1.247 E(BOND)=675.275 E(ANGL)=173.396 | | E(DIHE)=565.200 E(IMPR)=17.812 E(VDW )=1857.474 E(ELEC)=-27568.727 | | E(HARM)=10.924 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=59.232 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24217.347 grad(E)=0.980 E(BOND)=674.235 E(ANGL)=176.825 | | E(DIHE)=565.557 E(IMPR)=21.205 E(VDW )=1854.304 E(ELEC)=-27582.993 | | E(HARM)=13.883 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=57.836 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24218.325 grad(E)=1.266 E(BOND)=675.416 E(ANGL)=179.201 | | E(DIHE)=565.723 E(IMPR)=22.747 E(VDW )=1853.171 E(ELEC)=-27588.990 | | E(HARM)=15.288 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=57.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-24226.201 grad(E)=1.484 E(BOND)=669.875 E(ANGL)=183.980 | | E(DIHE)=566.190 E(IMPR)=26.555 E(VDW )=1853.233 E(ELEC)=-27604.344 | | E(HARM)=19.422 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=57.116 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24226.966 grad(E)=1.110 E(BOND)=669.524 E(ANGL)=182.334 | | E(DIHE)=566.076 E(IMPR)=25.639 E(VDW )=1853.126 E(ELEC)=-27600.820 | | E(HARM)=18.392 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=57.140 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24234.563 grad(E)=0.907 E(BOND)=666.678 E(ANGL)=184.863 | | E(DIHE)=566.248 E(IMPR)=26.907 E(VDW )=1853.021 E(ELEC)=-27611.664 | | E(HARM)=20.465 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=57.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24234.739 grad(E)=1.050 E(BOND)=666.892 E(ANGL)=185.576 | | E(DIHE)=566.281 E(IMPR)=27.143 E(VDW )=1853.041 E(ELEC)=-27613.579 | | E(HARM)=20.865 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=57.685 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24241.406 grad(E)=1.089 E(BOND)=667.564 E(ANGL)=184.821 | | E(DIHE)=566.617 E(IMPR)=28.957 E(VDW )=1850.397 E(ELEC)=-27622.697 | | E(HARM)=23.888 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=57.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24241.411 grad(E)=1.061 E(BOND)=667.435 E(ANGL)=184.800 | | E(DIHE)=566.608 E(IMPR)=28.909 E(VDW )=1850.458 E(ELEC)=-27622.462 | | E(HARM)=23.804 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=57.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24248.130 grad(E)=0.973 E(BOND)=668.250 E(ANGL)=184.490 | | E(DIHE)=566.947 E(IMPR)=30.592 E(VDW )=1846.578 E(ELEC)=-27631.114 | | E(HARM)=27.205 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=57.188 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24248.130 grad(E)=0.971 E(BOND)=668.242 E(ANGL)=184.487 | | E(DIHE)=566.946 E(IMPR)=30.588 E(VDW )=1846.585 E(ELEC)=-27631.099 | | E(HARM)=27.198 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=57.188 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24255.230 grad(E)=0.825 E(BOND)=667.020 E(ANGL)=183.981 | | E(DIHE)=567.288 E(IMPR)=30.366 E(VDW )=1843.505 E(ELEC)=-27635.762 | | E(HARM)=28.992 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=57.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-24255.624 grad(E)=1.034 E(BOND)=667.628 E(ANGL)=184.281 | | E(DIHE)=567.396 E(IMPR)=30.324 E(VDW )=1842.668 E(ELEC)=-27637.159 | | E(HARM)=29.595 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=58.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-24259.447 grad(E)=1.397 E(BOND)=670.081 E(ANGL)=186.701 | | E(DIHE)=567.937 E(IMPR)=30.152 E(VDW )=1838.434 E(ELEC)=-27645.810 | | E(HARM)=32.505 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=59.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-24260.633 grad(E)=0.896 E(BOND)=667.727 E(ANGL)=185.403 | | E(DIHE)=567.753 E(IMPR)=30.182 E(VDW )=1839.737 E(ELEC)=-27642.963 | | E(HARM)=31.475 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=58.763 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24265.421 grad(E)=0.664 E(BOND)=666.083 E(ANGL)=185.650 | | E(DIHE)=568.186 E(IMPR)=30.780 E(VDW )=1837.489 E(ELEC)=-27647.260 | | E(HARM)=33.537 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=58.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24265.866 grad(E)=0.846 E(BOND)=666.285 E(ANGL)=186.135 | | E(DIHE)=568.369 E(IMPR)=31.046 E(VDW )=1836.618 E(ELEC)=-27649.040 | | E(HARM)=34.445 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=58.711 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24269.244 grad(E)=1.033 E(BOND)=664.672 E(ANGL)=188.330 | | E(DIHE)=568.938 E(IMPR)=32.006 E(VDW )=1834.397 E(ELEC)=-27654.415 | | E(HARM)=37.359 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=58.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24269.532 grad(E)=0.796 E(BOND)=664.375 E(ANGL)=187.624 | | E(DIHE)=568.810 E(IMPR)=31.785 E(VDW )=1834.858 E(ELEC)=-27653.233 | | E(HARM)=36.691 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=58.210 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24273.601 grad(E)=0.601 E(BOND)=663.413 E(ANGL)=190.731 | | E(DIHE)=569.176 E(IMPR)=32.358 E(VDW )=1833.521 E(ELEC)=-27660.521 | | E(HARM)=38.573 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=57.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24273.823 grad(E)=0.742 E(BOND)=663.670 E(ANGL)=191.932 | | E(DIHE)=569.288 E(IMPR)=32.542 E(VDW )=1833.154 E(ELEC)=-27662.688 | | E(HARM)=39.165 E(CDIH)=1.431 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-24276.509 grad(E)=0.953 E(BOND)=663.374 E(ANGL)=194.718 | | E(DIHE)=569.812 E(IMPR)=33.279 E(VDW )=1831.632 E(ELEC)=-27669.167 | | E(HARM)=41.409 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=57.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-24276.713 grad(E)=0.744 E(BOND)=662.924 E(ANGL)=193.976 | | E(DIHE)=569.698 E(IMPR)=33.116 E(VDW )=1831.933 E(ELEC)=-27667.807 | | E(HARM)=40.918 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=57.188 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24279.936 grad(E)=0.606 E(BOND)=662.761 E(ANGL)=195.400 | | E(DIHE)=570.035 E(IMPR)=34.106 E(VDW )=1829.834 E(ELEC)=-27672.789 | | E(HARM)=42.939 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=56.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24279.993 grad(E)=0.677 E(BOND)=662.955 E(ANGL)=195.722 | | E(DIHE)=570.088 E(IMPR)=34.262 E(VDW )=1829.534 E(ELEC)=-27673.539 | | E(HARM)=43.259 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=56.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24282.542 grad(E)=0.753 E(BOND)=663.842 E(ANGL)=195.577 | | E(DIHE)=570.445 E(IMPR)=34.976 E(VDW )=1827.720 E(ELEC)=-27676.920 | | E(HARM)=44.899 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=55.529 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24282.565 grad(E)=0.686 E(BOND)=663.609 E(ANGL)=195.541 | | E(DIHE)=570.414 E(IMPR)=34.911 E(VDW )=1827.870 E(ELEC)=-27676.628 | | E(HARM)=44.750 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=55.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24285.630 grad(E)=0.559 E(BOND)=663.203 E(ANGL)=194.758 | | E(DIHE)=570.714 E(IMPR)=35.095 E(VDW )=1826.660 E(ELEC)=-27678.166 | | E(HARM)=45.734 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=55.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24331.365 grad(E)=0.596 E(BOND)=663.203 E(ANGL)=194.758 | | E(DIHE)=570.714 E(IMPR)=35.095 E(VDW )=1826.660 E(ELEC)=-27678.166 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=55.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0016 ----------------------- | Etotal =-24323.284 grad(E)=2.446 E(BOND)=671.750 E(ANGL)=200.017 | | E(DIHE)=570.685 E(IMPR)=36.150 E(VDW )=1825.255 E(ELEC)=-27686.185 | | E(HARM)=0.109 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=56.060 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24332.731 grad(E)=0.526 E(BOND)=662.788 E(ANGL)=195.724 | | E(DIHE)=570.700 E(IMPR)=35.377 E(VDW )=1826.251 E(ELEC)=-27680.375 | | E(HARM)=0.008 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=55.451 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24334.298 grad(E)=0.393 E(BOND)=662.118 E(ANGL)=196.123 | | E(DIHE)=570.741 E(IMPR)=35.767 E(VDW )=1826.058 E(ELEC)=-27682.197 | | E(HARM)=0.032 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=55.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24334.738 grad(E)=0.563 E(BOND)=662.048 E(ANGL)=196.725 | | E(DIHE)=570.779 E(IMPR)=36.116 E(VDW )=1825.906 E(ELEC)=-27683.790 | | E(HARM)=0.071 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=55.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24336.952 grad(E)=0.555 E(BOND)=661.581 E(ANGL)=198.031 | | E(DIHE)=570.892 E(IMPR)=37.015 E(VDW )=1825.031 E(ELEC)=-27687.438 | | E(HARM)=0.216 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=56.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24336.977 grad(E)=0.616 E(BOND)=661.667 E(ANGL)=198.242 | | E(DIHE)=570.906 E(IMPR)=37.123 E(VDW )=1824.935 E(ELEC)=-27687.866 | | E(HARM)=0.240 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=56.144 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24339.452 grad(E)=0.592 E(BOND)=661.117 E(ANGL)=200.332 | | E(DIHE)=571.139 E(IMPR)=38.275 E(VDW )=1822.980 E(ELEC)=-27691.939 | | E(HARM)=0.547 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=56.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24339.489 grad(E)=0.658 E(BOND)=661.211 E(ANGL)=200.687 | | E(DIHE)=571.172 E(IMPR)=38.435 E(VDW )=1822.726 E(ELEC)=-27692.490 | | E(HARM)=0.601 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=56.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24341.937 grad(E)=0.590 E(BOND)=661.624 E(ANGL)=202.484 | | E(DIHE)=571.355 E(IMPR)=39.881 E(VDW )=1820.426 E(ELEC)=-27697.209 | | E(HARM)=1.171 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=57.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24341.941 grad(E)=0.568 E(BOND)=661.551 E(ANGL)=202.399 | | E(DIHE)=571.348 E(IMPR)=39.826 E(VDW )=1820.507 E(ELEC)=-27697.036 | | E(HARM)=1.145 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=57.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24344.180 grad(E)=0.489 E(BOND)=662.408 E(ANGL)=203.243 | | E(DIHE)=571.555 E(IMPR)=40.954 E(VDW )=1819.047 E(ELEC)=-27701.434 | | E(HARM)=1.675 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=57.001 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-24344.308 grad(E)=0.614 E(BOND)=663.009 E(ANGL)=203.614 | | E(DIHE)=571.620 E(IMPR)=41.308 E(VDW )=1818.617 E(ELEC)=-27702.786 | | E(HARM)=1.865 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=56.978 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24346.720 grad(E)=0.614 E(BOND)=663.312 E(ANGL)=205.841 | | E(DIHE)=571.873 E(IMPR)=42.642 E(VDW )=1817.023 E(ELEC)=-27708.430 | | E(HARM)=2.796 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=56.710 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24346.721 grad(E)=0.626 E(BOND)=663.347 E(ANGL)=205.894 | | E(DIHE)=571.878 E(IMPR)=42.668 E(VDW )=1816.994 E(ELEC)=-27708.539 | | E(HARM)=2.816 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=56.705 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24349.511 grad(E)=0.601 E(BOND)=662.911 E(ANGL)=208.184 | | E(DIHE)=572.248 E(IMPR)=43.835 E(VDW )=1816.150 E(ELEC)=-27714.375 | | E(HARM)=3.972 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=56.238 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24349.573 grad(E)=0.696 E(BOND)=663.061 E(ANGL)=208.672 | | E(DIHE)=572.313 E(IMPR)=44.041 E(VDW )=1816.018 E(ELEC)=-27715.386 | | E(HARM)=4.198 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=56.160 | | 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 792153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24352.345 grad(E)=0.680 E(BOND)=662.807 E(ANGL)=210.738 | | E(DIHE)=572.931 E(IMPR)=45.234 E(VDW )=1815.044 E(ELEC)=-27721.457 | | E(HARM)=5.859 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=55.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24352.345 grad(E)=0.672 E(BOND)=662.790 E(ANGL)=210.705 | | E(DIHE)=572.923 E(IMPR)=45.219 E(VDW )=1815.055 E(ELEC)=-27721.381 | | E(HARM)=5.836 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=55.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24355.035 grad(E)=0.651 E(BOND)=661.843 E(ANGL)=212.450 | | E(DIHE)=573.394 E(IMPR)=46.025 E(VDW )=1813.853 E(ELEC)=-27726.373 | | E(HARM)=7.610 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=54.887 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24355.037 grad(E)=0.668 E(BOND)=661.861 E(ANGL)=212.510 | | E(DIHE)=573.407 E(IMPR)=46.048 E(VDW )=1813.821 E(ELEC)=-27726.510 | | E(HARM)=7.663 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=54.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24357.759 grad(E)=0.645 E(BOND)=661.379 E(ANGL)=213.876 | | E(DIHE)=574.017 E(IMPR)=46.588 E(VDW )=1812.365 E(ELEC)=-27732.056 | | E(HARM)=9.675 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=54.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24357.761 grad(E)=0.664 E(BOND)=661.415 E(ANGL)=213.933 | | E(DIHE)=574.037 E(IMPR)=46.605 E(VDW )=1812.323 E(ELEC)=-27732.227 | | E(HARM)=9.742 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=54.735 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24360.259 grad(E)=0.663 E(BOND)=662.730 E(ANGL)=214.174 | | E(DIHE)=574.592 E(IMPR)=46.711 E(VDW )=1810.529 E(ELEC)=-27736.757 | | E(HARM)=11.977 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=54.429 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24360.270 grad(E)=0.624 E(BOND)=662.564 E(ANGL)=214.122 | | E(DIHE)=574.557 E(IMPR)=46.703 E(VDW )=1810.633 E(ELEC)=-27736.482 | | E(HARM)=11.832 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=54.446 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24362.081 grad(E)=0.616 E(BOND)=663.243 E(ANGL)=213.964 | | E(DIHE)=575.005 E(IMPR)=46.731 E(VDW )=1809.051 E(ELEC)=-27739.615 | | E(HARM)=13.766 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=54.530 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24362.147 grad(E)=0.509 E(BOND)=662.907 E(ANGL)=213.919 | | E(DIHE)=574.933 E(IMPR)=46.722 E(VDW )=1809.291 E(ELEC)=-27739.118 | | E(HARM)=13.445 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=54.514 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24363.738 grad(E)=0.373 E(BOND)=662.035 E(ANGL)=213.400 | | E(DIHE)=575.145 E(IMPR)=46.673 E(VDW )=1808.508 E(ELEC)=-27740.018 | | E(HARM)=14.492 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=54.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24363.861 grad(E)=0.476 E(BOND)=661.978 E(ANGL)=213.316 | | E(DIHE)=575.225 E(IMPR)=46.660 E(VDW )=1808.232 E(ELEC)=-27740.353 | | E(HARM)=14.897 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=54.900 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24364.817 grad(E)=0.589 E(BOND)=662.220 E(ANGL)=213.600 | | E(DIHE)=575.294 E(IMPR)=46.633 E(VDW )=1807.084 E(ELEC)=-27742.265 | | E(HARM)=16.133 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=55.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24364.961 grad(E)=0.416 E(BOND)=661.896 E(ANGL)=213.445 | | E(DIHE)=575.274 E(IMPR)=46.636 E(VDW )=1807.380 E(ELEC)=-27741.757 | | E(HARM)=15.795 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=55.121 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24365.958 grad(E)=0.349 E(BOND)=661.517 E(ANGL)=213.730 | | E(DIHE)=575.367 E(IMPR)=46.690 E(VDW )=1806.950 E(ELEC)=-27743.353 | | E(HARM)=16.417 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=55.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24365.994 grad(E)=0.419 E(BOND)=661.552 E(ANGL)=213.836 | | E(DIHE)=575.390 E(IMPR)=46.704 E(VDW )=1806.856 E(ELEC)=-27743.723 | | E(HARM)=16.567 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=55.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24366.858 grad(E)=0.438 E(BOND)=660.396 E(ANGL)=214.406 | | E(DIHE)=575.428 E(IMPR)=46.791 E(VDW )=1806.568 E(ELEC)=-27744.810 | | E(HARM)=17.274 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=55.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24366.880 grad(E)=0.376 E(BOND)=660.476 E(ANGL)=214.299 | | E(DIHE)=575.422 E(IMPR)=46.777 E(VDW )=1806.604 E(ELEC)=-27744.660 | | E(HARM)=17.174 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=55.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24367.730 grad(E)=0.316 E(BOND)=660.419 E(ANGL)=214.181 | | E(DIHE)=575.460 E(IMPR)=47.042 E(VDW )=1806.294 E(ELEC)=-27746.073 | | E(HARM)=17.603 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=56.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24367.760 grad(E)=0.378 E(BOND)=660.492 E(ANGL)=214.192 | | E(DIHE)=575.470 E(IMPR)=47.106 E(VDW )=1806.227 E(ELEC)=-27746.399 | | E(HARM)=17.707 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=56.169 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24368.522 grad(E)=0.397 E(BOND)=661.803 E(ANGL)=213.492 | | E(DIHE)=575.600 E(IMPR)=47.607 E(VDW )=1805.571 E(ELEC)=-27748.556 | | E(HARM)=18.188 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=56.331 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24368.536 grad(E)=0.346 E(BOND)=661.574 E(ANGL)=213.553 | | E(DIHE)=575.584 E(IMPR)=47.545 E(VDW )=1805.648 E(ELEC)=-27748.294 | | E(HARM)=18.127 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=56.310 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24369.252 grad(E)=0.339 E(BOND)=661.840 E(ANGL)=213.222 | | E(DIHE)=575.684 E(IMPR)=47.995 E(VDW )=1805.092 E(ELEC)=-27749.243 | | E(HARM)=18.444 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=56.304 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5884 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85483 28.85835 -3.30050 velocity [A/ps] : -0.00273 -0.00144 0.03096 ang. mom. [amu A/ps] : -16479.20511 63910.73443 -47738.42083 kin. ener. [Kcal/mol] : 0.34032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85483 28.85835 -3.30050 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22644.185 E(kin)=1743.512 temperature=99.408 | | Etotal =-24387.697 grad(E)=0.375 E(BOND)=661.840 E(ANGL)=213.222 | | E(DIHE)=575.684 E(IMPR)=47.995 E(VDW )=1805.092 E(ELEC)=-27749.243 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=56.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20578.761 E(kin)=1424.376 temperature=81.212 | | Etotal =-22003.137 grad(E)=16.838 E(BOND)=1332.836 E(ANGL)=664.284 | | E(DIHE)=595.615 E(IMPR)=76.443 E(VDW )=1795.696 E(ELEC)=-26946.036 | | E(HARM)=417.600 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=56.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21439.858 E(kin)=1416.081 temperature=80.739 | | Etotal =-22855.939 grad(E)=13.109 E(BOND)=1016.063 E(ANGL)=511.418 | | E(DIHE)=584.135 E(IMPR)=63.270 E(VDW )=1859.340 E(ELEC)=-27300.494 | | E(HARM)=345.039 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=61.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=656.728 E(kin)=177.986 temperature=10.148 | | Etotal =572.251 grad(E)=2.518 E(BOND)=111.985 E(ANGL)=105.495 | | E(DIHE)=5.923 E(IMPR)=8.907 E(VDW )=43.267 E(ELEC)=299.216 | | E(HARM)=141.798 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=2.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20887.385 E(kin)=1797.513 temperature=102.487 | | Etotal =-22684.897 grad(E)=15.439 E(BOND)=1003.080 E(ANGL)=630.454 | | E(DIHE)=617.589 E(IMPR)=68.915 E(VDW )=1903.862 E(ELEC)=-27345.489 | | E(HARM)=372.069 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=61.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20657.374 E(kin)=1818.808 temperature=103.701 | | Etotal =-22476.182 grad(E)=14.933 E(BOND)=1090.324 E(ANGL)=610.949 | | E(DIHE)=609.827 E(IMPR)=75.032 E(VDW )=1831.803 E(ELEC)=-27169.469 | | E(HARM)=411.280 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=60.142 | | 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)=148.262 E(kin)=153.842 temperature=8.771 | | Etotal =221.270 grad(E)=1.816 E(BOND)=99.679 E(ANGL)=78.427 | | E(DIHE)=6.470 E(IMPR)=3.617 E(VDW )=39.668 E(ELEC)=164.116 | | E(HARM)=27.852 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=1.123 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21048.616 E(kin)=1617.444 temperature=92.220 | | Etotal =-22666.061 grad(E)=14.021 E(BOND)=1053.193 E(ANGL)=561.184 | | E(DIHE)=596.981 E(IMPR)=69.151 E(VDW )=1845.572 E(ELEC)=-27234.982 | | E(HARM)=378.159 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=60.852 | | 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 100 steps ----------------------- | E(kin)+E(total)=616.204 E(kin)=261.190 temperature=14.892 | | Etotal =473.571 grad(E)=2.377 E(BOND)=112.325 E(ANGL)=105.435 | | E(DIHE)=14.265 E(IMPR)=8.988 E(VDW )=43.730 E(ELEC)=250.048 | | E(HARM)=107.416 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=2.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20756.376 E(kin)=1786.620 temperature=101.866 | | Etotal =-22542.996 grad(E)=14.236 E(BOND)=1030.398 E(ANGL)=558.143 | | E(DIHE)=619.856 E(IMPR)=70.203 E(VDW )=1834.798 E(ELEC)=-27114.614 | | E(HARM)=393.383 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=59.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20814.995 E(kin)=1732.103 temperature=98.758 | | Etotal =-22547.099 grad(E)=14.589 E(BOND)=1079.833 E(ANGL)=582.753 | | E(DIHE)=620.902 E(IMPR)=67.328 E(VDW )=1897.466 E(ELEC)=-27260.636 | | E(HARM)=401.150 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=59.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.048 E(kin)=111.732 temperature=6.370 | | Etotal =117.628 grad(E)=1.396 E(BOND)=88.283 E(ANGL)=49.715 | | E(DIHE)=1.606 E(IMPR)=1.262 E(VDW )=24.329 E(ELEC)=54.911 | | E(HARM)=20.711 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=1.779 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20970.743 E(kin)=1655.664 temperature=94.399 | | Etotal =-22626.407 grad(E)=14.210 E(BOND)=1062.073 E(ANGL)=568.374 | | E(DIHE)=604.955 E(IMPR)=68.543 E(VDW )=1862.870 E(ELEC)=-27243.533 | | E(HARM)=385.823 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=60.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=516.129 E(kin)=229.266 temperature=13.072 | | Etotal =396.573 grad(E)=2.118 E(BOND)=105.674 E(ANGL)=91.314 | | E(DIHE)=16.238 E(IMPR)=7.425 E(VDW )=45.504 E(ELEC)=206.964 | | E(HARM)=89.177 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=2.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20872.460 E(kin)=1760.606 temperature=100.383 | | Etotal =-22633.066 grad(E)=14.234 E(BOND)=1038.052 E(ANGL)=552.354 | | E(DIHE)=604.433 E(IMPR)=66.538 E(VDW )=1857.558 E(ELEC)=-27211.026 | | E(HARM)=389.776 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=64.265 | | 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)=-20808.086 E(kin)=1774.680 temperature=101.185 | | Etotal =-22582.767 grad(E)=14.578 E(BOND)=1059.150 E(ANGL)=572.577 | | E(DIHE)=610.157 E(IMPR)=70.869 E(VDW )=1853.641 E(ELEC)=-27218.319 | | E(HARM)=401.831 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=62.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.900 E(kin)=73.812 temperature=4.208 | | Etotal =75.897 grad(E)=0.800 E(BOND)=70.548 E(ANGL)=27.390 | | E(DIHE)=5.162 E(IMPR)=1.956 E(VDW )=10.195 E(ELEC)=51.147 | | E(HARM)=5.969 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20930.079 E(kin)=1685.418 temperature=96.096 | | Etotal =-22615.497 grad(E)=14.302 E(BOND)=1061.342 E(ANGL)=569.424 | | E(DIHE)=606.255 E(IMPR)=69.125 E(VDW )=1860.563 E(ELEC)=-27237.230 | | E(HARM)=389.825 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=60.886 | | 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 200 steps ----------------------- | E(kin)+E(total)=452.743 E(kin)=208.423 temperature=11.883 | | Etotal =346.049 grad(E)=1.884 E(BOND)=98.087 E(ANGL)=80.278 | | E(DIHE)=14.474 E(IMPR)=6.582 E(VDW )=39.937 E(ELEC)=181.380 | | E(HARM)=77.598 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=2.452 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85679 28.85691 -3.30044 velocity [A/ps] : -0.01872 0.00876 0.02167 ang. mom. [amu A/ps] : 33854.29194 98088.72813 -80584.98772 kin. ener. [Kcal/mol] : 0.31526 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85679 28.85691 -3.30044 velocity [A/ps] : -0.02635 0.01509 -0.01039 ang. mom. [amu A/ps] : -51892.75458 155372.40139 -12867.86426 kin. ener. [Kcal/mol] : 0.36218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85679 28.85691 -3.30044 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19501.273 E(kin)=3521.568 temperature=200.786 | | Etotal =-23022.842 grad(E)=13.857 E(BOND)=1038.052 E(ANGL)=552.354 | | E(DIHE)=604.433 E(IMPR)=66.538 E(VDW )=1857.558 E(ELEC)=-27211.026 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=64.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16935.846 E(kin)=3280.882 temperature=187.063 | | Etotal =-20216.728 grad(E)=22.351 E(BOND)=1773.447 E(ANGL)=1034.707 | | E(DIHE)=615.337 E(IMPR)=82.904 E(VDW )=1813.631 E(ELEC)=-26427.280 | | E(HARM)=805.369 E(CDIH)=8.432 E(NCS )=0.000 E(NOE )=76.726 | | 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)=-17976.180 E(kin)=3085.520 temperature=175.924 | | Etotal =-21061.700 grad(E)=20.131 E(BOND)=1500.191 E(ANGL)=898.943 | | E(DIHE)=609.966 E(IMPR)=76.565 E(VDW )=1872.448 E(ELEC)=-26794.723 | | E(HARM)=697.167 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=70.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=842.968 E(kin)=227.158 temperature=12.952 | | Etotal =720.252 grad(E)=1.856 E(BOND)=128.893 E(ANGL)=114.619 | | E(DIHE)=3.769 E(IMPR)=4.502 E(VDW )=60.536 E(ELEC)=320.121 | | E(HARM)=270.560 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=5.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17192.181 E(kin)=3555.274 temperature=202.707 | | Etotal =-20747.454 grad(E)=22.242 E(BOND)=1596.831 E(ANGL)=1034.953 | | E(DIHE)=630.597 E(IMPR)=82.735 E(VDW )=1983.504 E(ELEC)=-26895.384 | | E(HARM)=750.915 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=60.555 | | 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)=-16977.793 E(kin)=3559.589 temperature=202.953 | | Etotal =-20537.382 grad(E)=21.764 E(BOND)=1633.951 E(ANGL)=1010.646 | | E(DIHE)=624.289 E(IMPR)=84.658 E(VDW )=1902.085 E(ELEC)=-26664.337 | | E(HARM)=795.092 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=67.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.222 E(kin)=127.179 temperature=7.251 | | Etotal =187.694 grad(E)=1.089 E(BOND)=93.365 E(ANGL)=70.306 | | E(DIHE)=3.981 E(IMPR)=1.749 E(VDW )=53.520 E(ELEC)=166.566 | | E(HARM)=19.393 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=4.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17476.986 E(kin)=3322.555 temperature=189.439 | | Etotal =-20799.541 grad(E)=20.947 E(BOND)=1567.071 E(ANGL)=954.794 | | E(DIHE)=617.127 E(IMPR)=80.611 E(VDW )=1887.267 E(ELEC)=-26729.530 | | E(HARM)=746.130 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=68.923 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=781.822 E(kin)=300.122 temperature=17.112 | | Etotal =587.982 grad(E)=1.727 E(BOND)=130.913 E(ANGL)=110.270 | | E(DIHE)=8.143 E(IMPR)=5.295 E(VDW )=59.026 E(ELEC)=263.364 | | E(HARM)=197.956 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=5.335 | | 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 792079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17047.906 E(kin)=3468.952 temperature=197.786 | | Etotal =-20516.858 grad(E)=21.756 E(BOND)=1606.789 E(ANGL)=1023.807 | | E(DIHE)=623.402 E(IMPR)=82.852 E(VDW )=1871.288 E(ELEC)=-26568.583 | | E(HARM)=782.699 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=54.613 | | 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)=-17179.390 E(kin)=3480.409 temperature=198.439 | | Etotal =-20659.799 grad(E)=21.430 E(BOND)=1605.685 E(ANGL)=990.254 | | E(DIHE)=626.936 E(IMPR)=80.287 E(VDW )=1895.025 E(ELEC)=-26715.261 | | E(HARM)=783.143 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=67.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.878 E(kin)=101.199 temperature=5.770 | | Etotal =130.472 grad(E)=0.906 E(BOND)=91.848 E(ANGL)=55.091 | | E(DIHE)=1.989 E(IMPR)=1.671 E(VDW )=32.261 E(ELEC)=86.452 | | E(HARM)=27.481 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=4.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17377.788 E(kin)=3375.173 temperature=192.439 | | Etotal =-20752.961 grad(E)=21.108 E(BOND)=1579.943 E(ANGL)=966.614 | | E(DIHE)=620.397 E(IMPR)=80.503 E(VDW )=1889.853 E(ELEC)=-26724.774 | | E(HARM)=758.467 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=68.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=654.797 E(kin)=262.678 temperature=14.977 | | Etotal =490.404 grad(E)=1.521 E(BOND)=120.701 E(ANGL)=96.940 | | E(DIHE)=8.180 E(IMPR)=4.432 E(VDW )=51.798 E(ELEC)=220.855 | | E(HARM)=163.342 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=5.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17249.898 E(kin)=3745.585 temperature=213.558 | | Etotal =-20995.483 grad(E)=20.090 E(BOND)=1465.908 E(ANGL)=905.419 | | E(DIHE)=610.751 E(IMPR)=78.758 E(VDW )=1924.654 E(ELEC)=-26782.733 | | E(HARM)=719.801 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=73.407 | | 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)=-17103.311 E(kin)=3548.417 temperature=202.316 | | Etotal =-20651.728 grad(E)=21.517 E(BOND)=1600.025 E(ANGL)=992.876 | | E(DIHE)=617.977 E(IMPR)=83.899 E(VDW )=1922.266 E(ELEC)=-26716.022 | | E(HARM)=769.317 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=69.138 | | 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)=54.047 E(kin)=79.346 temperature=4.524 | | Etotal =112.686 grad(E)=0.758 E(BOND)=84.889 E(ANGL)=44.643 | | E(DIHE)=4.918 E(IMPR)=2.901 E(VDW )=38.898 E(ELEC)=109.705 | | E(HARM)=15.793 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=7.449 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17309.168 E(kin)=3418.484 temperature=194.908 | | Etotal =-20727.652 grad(E)=21.211 E(BOND)=1584.963 E(ANGL)=973.180 | | E(DIHE)=619.792 E(IMPR)=81.352 E(VDW )=1897.956 E(ELEC)=-26722.586 | | E(HARM)=761.180 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=68.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=580.022 E(kin)=242.799 temperature=13.843 | | Etotal =430.660 grad(E)=1.382 E(BOND)=113.153 E(ANGL)=87.611 | | E(DIHE)=7.572 E(IMPR)=4.359 E(VDW )=50.868 E(ELEC)=199.013 | | E(HARM)=141.757 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=5.843 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85549 28.85330 -3.29776 velocity [A/ps] : 0.02629 0.01385 -0.03364 ang. mom. [amu A/ps] : -50442.65443 208877.55643 2168.22020 kin. ener. [Kcal/mol] : 0.70832 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85549 28.85330 -3.29776 velocity [A/ps] : -0.00400 -0.05257 -0.03792 ang. mom. [amu A/ps] : 197829.45683 77711.96293 97502.88452 kin. ener. [Kcal/mol] : 1.48262 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85549 28.85330 -3.29776 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16501.229 E(kin)=5214.056 temperature=297.284 | | Etotal =-21715.285 grad(E)=19.609 E(BOND)=1465.908 E(ANGL)=905.419 | | E(DIHE)=610.751 E(IMPR)=78.758 E(VDW )=1924.654 E(ELEC)=-26782.733 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=73.407 | | 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 791942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13126.979 E(kin)=5009.179 temperature=285.603 | | Etotal =-18136.158 grad(E)=27.551 E(BOND)=2354.769 E(ANGL)=1448.660 | | E(DIHE)=628.747 E(IMPR)=107.019 E(VDW )=1801.082 E(ELEC)=-25844.435 | | E(HARM)=1295.527 E(CDIH)=14.270 E(NCS )=0.000 E(NOE )=58.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14534.616 E(kin)=4705.369 temperature=268.281 | | Etotal =-19239.984 grad(E)=25.208 E(BOND)=1998.262 E(ANGL)=1285.618 | | E(DIHE)=619.741 E(IMPR)=91.383 E(VDW )=1913.050 E(ELEC)=-26270.568 | | E(HARM)=1042.206 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=72.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1114.086 E(kin)=267.688 temperature=15.263 | | Etotal =969.282 grad(E)=1.751 E(BOND)=168.141 E(ANGL)=136.262 | | E(DIHE)=5.865 E(IMPR)=7.386 E(VDW )=104.047 E(ELEC)=377.072 | | E(HARM)=426.350 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=6.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13458.192 E(kin)=5353.719 temperature=305.247 | | Etotal =-18811.911 grad(E)=27.133 E(BOND)=2115.770 E(ANGL)=1436.095 | | E(DIHE)=638.779 E(IMPR)=85.802 E(VDW )=2026.129 E(ELEC)=-26311.073 | | E(HARM)=1122.584 E(CDIH)=7.786 E(NCS )=0.000 E(NOE )=66.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13243.746 E(kin)=5326.840 temperature=303.715 | | Etotal =-18570.586 grad(E)=26.949 E(BOND)=2188.499 E(ANGL)=1412.667 | | E(DIHE)=631.473 E(IMPR)=99.928 E(VDW )=1886.743 E(ELEC)=-26008.006 | | E(HARM)=1141.090 E(CDIH)=8.667 E(NCS )=0.000 E(NOE )=68.352 | | 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)=152.137 E(kin)=120.662 temperature=6.880 | | Etotal =200.714 grad(E)=0.802 E(BOND)=113.349 E(ANGL)=68.202 | | E(DIHE)=3.130 E(IMPR)=5.610 E(VDW )=58.038 E(ELEC)=159.239 | | E(HARM)=41.858 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=6.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13889.181 E(kin)=5016.104 temperature=285.998 | | Etotal =-18905.285 grad(E)=26.079 E(BOND)=2093.380 E(ANGL)=1349.143 | | E(DIHE)=625.607 E(IMPR)=95.655 E(VDW )=1899.897 E(ELEC)=-26139.287 | | E(HARM)=1091.648 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=70.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1024.086 E(kin)=373.718 temperature=21.308 | | Etotal =775.835 grad(E)=1.616 E(BOND)=172.067 E(ANGL)=125.079 | | E(DIHE)=7.517 E(IMPR)=7.828 E(VDW )=85.265 E(ELEC)=317.813 | | E(HARM)=306.933 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=6.767 | | 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 792383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13356.166 E(kin)=5207.836 temperature=296.930 | | Etotal =-18564.001 grad(E)=27.093 E(BOND)=2160.271 E(ANGL)=1416.735 | | E(DIHE)=633.432 E(IMPR)=96.987 E(VDW )=1940.554 E(ELEC)=-26077.920 | | E(HARM)=1170.715 E(CDIH)=16.845 E(NCS )=0.000 E(NOE )=78.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13437.503 E(kin)=5240.285 temperature=298.780 | | Etotal =-18677.788 grad(E)=26.708 E(BOND)=2153.751 E(ANGL)=1392.020 | | E(DIHE)=636.079 E(IMPR)=93.328 E(VDW )=1983.880 E(ELEC)=-26188.552 | | E(HARM)=1168.532 E(CDIH)=10.475 E(NCS )=0.000 E(NOE )=72.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.190 E(kin)=103.934 temperature=5.926 | | Etotal =116.863 grad(E)=0.823 E(BOND)=105.584 E(ANGL)=59.909 | | E(DIHE)=1.599 E(IMPR)=4.939 E(VDW )=36.360 E(ELEC)=73.370 | | E(HARM)=22.236 E(CDIH)=3.505 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13738.622 E(kin)=5090.831 temperature=290.259 | | Etotal =-18829.453 grad(E)=26.288 E(BOND)=2113.504 E(ANGL)=1363.435 | | E(DIHE)=629.097 E(IMPR)=94.880 E(VDW )=1927.891 E(ELEC)=-26155.709 | | E(HARM)=1117.276 E(CDIH)=9.118 E(NCS )=0.000 E(NOE )=71.055 | | 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 150 steps ----------------------- | E(kin)+E(total)=863.333 E(kin)=328.449 temperature=18.727 | | Etotal =646.014 grad(E)=1.433 E(BOND)=155.769 E(ANGL)=109.703 | | E(DIHE)=7.931 E(IMPR)=7.084 E(VDW )=82.794 E(ELEC)=263.951 | | E(HARM)=253.542 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=5.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13512.286 E(kin)=5520.014 temperature=314.729 | | Etotal =-19032.300 grad(E)=25.033 E(BOND)=1951.371 E(ANGL)=1275.680 | | E(DIHE)=627.602 E(IMPR)=84.081 E(VDW )=1977.287 E(ELEC)=-26143.952 | | E(HARM)=1100.674 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=83.738 | | 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)=-13439.173 E(kin)=5294.248 temperature=301.857 | | Etotal =-18733.421 grad(E)=26.629 E(BOND)=2139.642 E(ANGL)=1379.776 | | E(DIHE)=631.495 E(IMPR)=96.081 E(VDW )=1954.606 E(ELEC)=-26167.321 | | E(HARM)=1147.822 E(CDIH)=9.460 E(NCS )=0.000 E(NOE )=75.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.458 E(kin)=101.379 temperature=5.780 | | Etotal =107.394 grad(E)=0.863 E(BOND)=115.292 E(ANGL)=51.372 | | E(DIHE)=2.760 E(IMPR)=5.836 E(VDW )=20.199 E(ELEC)=87.237 | | E(HARM)=14.899 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=8.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13663.759 E(kin)=5141.685 temperature=293.158 | | Etotal =-18805.445 grad(E)=26.373 E(BOND)=2120.039 E(ANGL)=1367.520 | | E(DIHE)=629.697 E(IMPR)=95.180 E(VDW )=1934.570 E(ELEC)=-26158.612 | | E(HARM)=1124.912 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=72.046 | | 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 200 steps ----------------------- | E(kin)+E(total)=759.126 E(kin)=302.055 temperature=17.222 | | Etotal =563.571 grad(E)=1.322 E(BOND)=147.137 E(ANGL)=98.671 | | E(DIHE)=7.082 E(IMPR)=6.813 E(VDW )=73.327 E(ELEC)=232.767 | | E(HARM)=220.098 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=6.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85508 28.85361 -3.29622 velocity [A/ps] : -0.05303 -0.02070 -0.01731 ang. mom. [amu A/ps] : 52340.01644-168656.67473 7497.57003 kin. ener. [Kcal/mol] : 1.24455 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85508 28.85361 -3.29622 velocity [A/ps] : -0.02523 0.02550 0.03966 ang. mom. [amu A/ps] :-270305.88447 -28385.66269 5252.47329 kin. ener. [Kcal/mol] : 1.00542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85508 28.85361 -3.29622 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13068.516 E(kin)=7064.458 temperature=402.787 | | Etotal =-20132.974 grad(E)=24.522 E(BOND)=1951.371 E(ANGL)=1275.680 | | E(DIHE)=627.602 E(IMPR)=84.081 E(VDW )=1977.287 E(ELEC)=-26143.952 | | E(HARM)=0.000 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=83.738 | | 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 791410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9374.938 E(kin)=6751.182 temperature=384.925 | | Etotal =-16126.121 grad(E)=31.967 E(BOND)=2837.566 E(ANGL)=1815.090 | | E(DIHE)=645.878 E(IMPR)=113.158 E(VDW )=1751.460 E(ELEC)=-24982.526 | | E(HARM)=1588.862 E(CDIH)=11.663 E(NCS )=0.000 E(NOE )=92.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10947.222 E(kin)=6405.796 temperature=365.233 | | Etotal =-17353.018 grad(E)=29.789 E(BOND)=2537.093 E(ANGL)=1694.907 | | E(DIHE)=638.748 E(IMPR)=101.791 E(VDW )=1886.041 E(ELEC)=-25610.043 | | E(HARM)=1306.942 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=80.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1220.104 E(kin)=287.966 temperature=16.419 | | Etotal =1074.080 grad(E)=1.626 E(BOND)=191.359 E(ANGL)=140.300 | | E(DIHE)=5.209 E(IMPR)=6.699 E(VDW )=109.845 E(ELEC)=409.781 | | E(HARM)=526.300 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=7.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9686.475 E(kin)=7066.829 temperature=402.922 | | Etotal =-16753.304 grad(E)=31.917 E(BOND)=2769.736 E(ANGL)=1863.860 | | E(DIHE)=647.865 E(IMPR)=112.226 E(VDW )=2133.699 E(ELEC)=-25841.417 | | E(HARM)=1469.590 E(CDIH)=12.726 E(NCS )=0.000 E(NOE )=78.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9394.208 E(kin)=7076.708 temperature=403.485 | | Etotal =-16470.916 grad(E)=31.586 E(BOND)=2769.370 E(ANGL)=1844.788 | | E(DIHE)=643.982 E(IMPR)=114.237 E(VDW )=1914.076 E(ELEC)=-25339.500 | | E(HARM)=1489.705 E(CDIH)=13.397 E(NCS )=0.000 E(NOE )=79.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.087 E(kin)=143.606 temperature=8.188 | | Etotal =241.273 grad(E)=0.843 E(BOND)=112.457 E(ANGL)=79.204 | | E(DIHE)=2.576 E(IMPR)=4.378 E(VDW )=124.797 E(ELEC)=287.284 | | E(HARM)=36.902 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10170.715 E(kin)=6741.252 temperature=384.359 | | Etotal =-16911.967 grad(E)=30.687 E(BOND)=2653.232 E(ANGL)=1769.847 | | E(DIHE)=641.365 E(IMPR)=108.014 E(VDW )=1900.058 E(ELEC)=-25474.771 | | E(HARM)=1398.323 E(CDIH)=12.050 E(NCS )=0.000 E(NOE )=79.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1166.166 E(kin)=405.345 temperature=23.111 | | Etotal =894.682 grad(E)=1.576 E(BOND)=195.245 E(ANGL)=136.363 | | E(DIHE)=4.871 E(IMPR)=8.411 E(VDW )=118.392 E(ELEC)=378.846 | | E(HARM)=384.093 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=6.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9650.654 E(kin)=6884.279 temperature=392.514 | | Etotal =-16534.932 grad(E)=31.581 E(BOND)=2761.277 E(ANGL)=1824.831 | | E(DIHE)=642.937 E(IMPR)=109.036 E(VDW )=1987.303 E(ELEC)=-25478.243 | | E(HARM)=1526.261 E(CDIH)=14.684 E(NCS )=0.000 E(NOE )=76.982 | | 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)=-9765.315 E(kin)=7003.249 temperature=399.297 | | Etotal =-16768.564 grad(E)=31.145 E(BOND)=2730.629 E(ANGL)=1813.922 | | E(DIHE)=645.323 E(IMPR)=111.335 E(VDW )=2009.507 E(ELEC)=-25644.739 | | E(HARM)=1475.119 E(CDIH)=13.166 E(NCS )=0.000 E(NOE )=77.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.431 E(kin)=113.449 temperature=6.468 | | Etotal =130.622 grad(E)=0.805 E(BOND)=106.984 E(ANGL)=73.170 | | E(DIHE)=3.420 E(IMPR)=3.136 E(VDW )=49.076 E(ELEC)=99.375 | | E(HARM)=31.932 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=7.391 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10035.582 E(kin)=6828.584 temperature=389.338 | | Etotal =-16864.166 grad(E)=30.840 E(BOND)=2679.031 E(ANGL)=1784.539 | | E(DIHE)=642.685 E(IMPR)=109.121 E(VDW )=1936.541 E(ELEC)=-25531.427 | | E(HARM)=1423.922 E(CDIH)=12.422 E(NCS )=0.000 E(NOE )=79.001 | | 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 150 steps ----------------------- | E(kin)+E(total)=971.596 E(kin)=359.277 temperature=20.485 | | Etotal =737.492 grad(E)=1.385 E(BOND)=174.814 E(ANGL)=120.884 | | E(DIHE)=4.817 E(IMPR)=7.273 E(VDW )=113.178 E(ELEC)=324.645 | | E(HARM)=316.231 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=6.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9727.573 E(kin)=7346.652 temperature=418.876 | | Etotal =-17074.226 grad(E)=29.859 E(BOND)=2499.748 E(ANGL)=1691.150 | | E(DIHE)=636.371 E(IMPR)=111.290 E(VDW )=1977.262 E(ELEC)=-25455.758 | | E(HARM)=1379.853 E(CDIH)=12.233 E(NCS )=0.000 E(NOE )=73.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9609.074 E(kin)=7039.083 temperature=401.340 | | Etotal =-16648.157 grad(E)=31.272 E(BOND)=2728.525 E(ANGL)=1820.646 | | E(DIHE)=639.729 E(IMPR)=113.454 E(VDW )=1925.662 E(ELEC)=-25468.688 | | E(HARM)=1497.456 E(CDIH)=12.234 E(NCS )=0.000 E(NOE )=82.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.107 E(kin)=105.289 temperature=6.003 | | Etotal =124.799 grad(E)=0.788 E(BOND)=117.876 E(ANGL)=73.154 | | E(DIHE)=3.126 E(IMPR)=2.916 E(VDW )=34.606 E(ELEC)=100.394 | | E(HARM)=39.877 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=4.970 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9928.955 E(kin)=6881.209 temperature=392.339 | | Etotal =-16810.164 grad(E)=30.948 E(BOND)=2691.404 E(ANGL)=1793.566 | | E(DIHE)=641.946 E(IMPR)=110.204 E(VDW )=1933.821 E(ELEC)=-25515.742 | | E(HARM)=1442.306 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=79.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=861.635 E(kin)=328.466 temperature=18.728 | | Etotal =648.509 grad(E)=1.276 E(BOND)=163.869 E(ANGL)=111.991 | | E(DIHE)=4.635 E(IMPR)=6.732 E(VDW )=99.642 E(ELEC)=286.886 | | E(HARM)=276.429 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=6.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85477 28.85055 -3.29785 velocity [A/ps] : -0.00202 0.01373 -0.01230 ang. mom. [amu A/ps] :-117580.00710 -88003.82414 -28346.36773 kin. ener. [Kcal/mol] : 0.12089 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2287 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85477 28.85055 -3.29785 velocity [A/ps] : -0.02178 -0.00735 -0.03499 ang. mom. [amu A/ps] : 45579.22866-121937.83877 -23736.37610 kin. ener. [Kcal/mol] : 0.61636 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85477 28.85055 -3.29785 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9681.556 E(kin)=8772.522 temperature=500.174 | | Etotal =-18454.078 grad(E)=29.298 E(BOND)=2499.748 E(ANGL)=1691.150 | | E(DIHE)=636.371 E(IMPR)=111.290 E(VDW )=1977.262 E(ELEC)=-25455.758 | | E(HARM)=0.000 E(CDIH)=12.233 E(NCS )=0.000 E(NOE )=73.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5564.288 E(kin)=8587.603 temperature=489.630 | | Etotal =-14151.891 grad(E)=35.565 E(BOND)=3428.496 E(ANGL)=2238.464 | | E(DIHE)=651.480 E(IMPR)=128.544 E(VDW )=1756.845 E(ELEC)=-24471.054 | | E(HARM)=2014.549 E(CDIH)=16.004 E(NCS )=0.000 E(NOE )=84.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7379.007 E(kin)=8091.066 temperature=461.320 | | Etotal =-15470.073 grad(E)=33.616 E(BOND)=3071.475 E(ANGL)=2085.324 | | E(DIHE)=640.049 E(IMPR)=116.705 E(VDW )=1944.987 E(ELEC)=-25029.317 | | E(HARM)=1598.883 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=86.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1395.371 E(kin)=321.695 temperature=18.342 | | Etotal =1267.343 grad(E)=1.583 E(BOND)=198.322 E(ANGL)=173.180 | | E(DIHE)=4.609 E(IMPR)=8.110 E(VDW )=146.079 E(ELEC)=440.340 | | E(HARM)=679.731 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=5.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5783.472 E(kin)=8875.895 temperature=506.068 | | Etotal =-14659.366 grad(E)=35.383 E(BOND)=3304.790 E(ANGL)=2317.173 | | E(DIHE)=649.086 E(IMPR)=117.509 E(VDW )=1968.017 E(ELEC)=-24922.210 | | E(HARM)=1797.902 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=92.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5552.837 E(kin)=8813.603 temperature=502.516 | | Etotal =-14366.440 grad(E)=35.468 E(BOND)=3351.578 E(ANGL)=2300.556 | | E(DIHE)=651.455 E(IMPR)=127.875 E(VDW )=1862.828 E(ELEC)=-24621.036 | | E(HARM)=1863.037 E(CDIH)=16.068 E(NCS )=0.000 E(NOE )=81.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.818 E(kin)=123.447 temperature=7.038 | | Etotal =189.545 grad(E)=0.559 E(BOND)=147.665 E(ANGL)=68.157 | | E(DIHE)=4.618 E(IMPR)=6.133 E(VDW )=64.121 E(ELEC)=147.528 | | E(HARM)=77.120 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=12.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6465.922 E(kin)=8452.335 temperature=481.918 | | Etotal =-14918.257 grad(E)=34.542 E(BOND)=3211.527 E(ANGL)=2192.940 | | E(DIHE)=645.752 E(IMPR)=122.290 E(VDW )=1903.907 E(ELEC)=-24825.176 | | E(HARM)=1730.960 E(CDIH)=15.497 E(NCS )=0.000 E(NOE )=84.047 | | 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 100 steps ----------------------- | E(kin)+E(total)=1346.749 E(kin)=435.750 temperature=24.845 | | Etotal =1060.917 grad(E)=1.506 E(BOND)=224.015 E(ANGL)=169.999 | | E(DIHE)=7.335 E(IMPR)=9.104 E(VDW )=120.053 E(ELEC)=386.659 | | E(HARM)=501.433 E(CDIH)=4.270 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 | ------------------------------------------------------------------------------- NBONDS: found 790047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5823.025 E(kin)=8692.025 temperature=495.584 | | Etotal =-14515.050 grad(E)=35.092 E(BOND)=3289.292 E(ANGL)=2245.486 | | E(DIHE)=651.994 E(IMPR)=127.659 E(VDW )=1919.828 E(ELEC)=-24684.986 | | E(HARM)=1827.314 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=94.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5867.564 E(kin)=8770.155 temperature=500.039 | | Etotal =-14637.720 grad(E)=35.083 E(BOND)=3288.824 E(ANGL)=2215.814 | | E(DIHE)=647.618 E(IMPR)=118.509 E(VDW )=1916.040 E(ELEC)=-24783.343 | | E(HARM)=1853.945 E(CDIH)=17.024 E(NCS )=0.000 E(NOE )=87.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.901 E(kin)=82.628 temperature=4.711 | | Etotal =84.678 grad(E)=0.449 E(BOND)=114.026 E(ANGL)=58.919 | | E(DIHE)=2.878 E(IMPR)=4.650 E(VDW )=35.512 E(ELEC)=100.787 | | E(HARM)=21.904 E(CDIH)=4.012 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 150 steps ----------------------------- | E(kin)+E(total)=-6266.469 E(kin)=8558.275 temperature=487.958 | | Etotal =-14824.744 grad(E)=34.722 E(BOND)=3237.292 E(ANGL)=2200.565 | | E(DIHE)=646.374 E(IMPR)=121.029 E(VDW )=1907.952 E(ELEC)=-24811.232 | | E(HARM)=1771.955 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=85.315 | | 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 150 steps ----------------------- | E(kin)+E(total)=1135.376 E(kin)=388.983 temperature=22.178 | | Etotal =877.635 grad(E)=1.282 E(BOND)=197.780 E(ANGL)=143.317 | | E(DIHE)=6.277 E(IMPR)=8.102 E(VDW )=100.308 E(ELEC)=321.629 | | E(HARM)=413.696 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=9.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5938.606 E(kin)=9013.808 temperature=513.931 | | Etotal =-14952.414 grad(E)=33.829 E(BOND)=3094.094 E(ANGL)=2193.207 | | E(DIHE)=640.705 E(IMPR)=124.160 E(VDW )=1887.631 E(ELEC)=-24756.949 | | E(HARM)=1775.841 E(CDIH)=12.710 E(NCS )=0.000 E(NOE )=76.186 | | 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)=-5821.172 E(kin)=8795.941 temperature=501.509 | | Etotal =-14617.113 grad(E)=35.095 E(BOND)=3285.805 E(ANGL)=2255.457 | | E(DIHE)=649.880 E(IMPR)=130.116 E(VDW )=1949.603 E(ELEC)=-24805.236 | | E(HARM)=1821.393 E(CDIH)=13.925 E(NCS )=0.000 E(NOE )=81.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.714 E(kin)=99.464 temperature=5.671 | | Etotal =118.448 grad(E)=0.636 E(BOND)=131.264 E(ANGL)=64.297 | | E(DIHE)=4.723 E(IMPR)=3.973 E(VDW )=31.113 E(ELEC)=105.266 | | E(HARM)=19.164 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=7.808 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6155.145 E(kin)=8617.691 temperature=491.346 | | Etotal =-14772.836 grad(E)=34.816 E(BOND)=3249.421 E(ANGL)=2214.288 | | E(DIHE)=647.250 E(IMPR)=123.301 E(VDW )=1918.364 E(ELEC)=-24809.733 | | E(HARM)=1784.314 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=84.472 | | 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 200 steps ----------------------- | E(kin)+E(total)=1002.179 E(kin)=355.732 temperature=20.282 | | Etotal =767.641 grad(E)=1.166 E(BOND)=184.625 E(ANGL)=130.397 | | E(DIHE)=6.119 E(IMPR)=8.286 E(VDW )=90.075 E(ELEC)=283.480 | | E(HARM)=359.038 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=9.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : -0.00263 -0.05702 0.03345 ang. mom. [amu A/ps] : 73858.07685 189291.70472 251524.57419 kin. ener. [Kcal/mol] : 1.53898 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: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 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= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.01827 0.04542 0.03154 ang. mom. [amu A/ps] : 182118.83955 110318.10613 -34053.05901 kin. ener. [Kcal/mol] : 1.19236 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/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 14962 exclusions, 5043 interactions(1-4) and 9919 GB exclusions NBONDS: found 789710 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)=-6589.955 E(kin)=8856.890 temperature=504.984 | | Etotal =-15446.845 grad(E)=33.347 E(BOND)=3094.094 E(ANGL)=2193.207 | | E(DIHE)=1922.115 E(IMPR)=124.160 E(VDW )=1887.631 E(ELEC)=-24756.949 | | E(HARM)=0.000 E(CDIH)=12.710 E(NCS )=0.000 E(NOE )=76.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5406.799 E(kin)=8689.303 temperature=495.429 | | Etotal =-14096.103 grad(E)=34.826 E(BOND)=3290.794 E(ANGL)=2392.949 | | E(DIHE)=1806.153 E(IMPR)=165.036 E(VDW )=1473.335 E(ELEC)=-23328.479 | | E(HARM)=0.000 E(CDIH)=16.157 E(NCS )=0.000 E(NOE )=87.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5996.180 E(kin)=8621.251 temperature=491.549 | | Etotal =-14617.431 grad(E)=34.409 E(BOND)=3237.114 E(ANGL)=2322.667 | | E(DIHE)=1831.779 E(IMPR)=140.970 E(VDW )=1870.788 E(ELEC)=-24129.153 | | E(HARM)=0.000 E(CDIH)=19.238 E(NCS )=0.000 E(NOE )=89.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=433.676 E(kin)=115.379 temperature=6.578 | | Etotal =440.517 grad(E)=0.564 E(BOND)=90.597 E(ANGL)=94.719 | | E(DIHE)=28.964 E(IMPR)=8.246 E(VDW )=205.814 E(ELEC)=494.673 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=10.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4493.448 E(kin)=8690.595 temperature=495.503 | | Etotal =-13184.043 grad(E)=35.713 E(BOND)=3306.213 E(ANGL)=2635.374 | | E(DIHE)=1864.483 E(IMPR)=171.010 E(VDW )=717.858 E(ELEC)=-21956.035 | | E(HARM)=0.000 E(CDIH)=11.215 E(NCS )=0.000 E(NOE )=65.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4968.117 E(kin)=8659.080 temperature=493.706 | | Etotal =-13627.197 grad(E)=35.229 E(BOND)=3303.887 E(ANGL)=2531.891 | | E(DIHE)=1822.651 E(IMPR)=165.615 E(VDW )=999.138 E(ELEC)=-22561.943 | | E(HARM)=0.000 E(CDIH)=19.452 E(NCS )=0.000 E(NOE )=92.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=263.673 E(kin)=60.191 temperature=3.432 | | Etotal =280.370 grad(E)=0.422 E(BOND)=81.456 E(ANGL)=76.364 | | E(DIHE)=26.634 E(IMPR)=3.983 E(VDW )=219.953 E(ELEC)=406.998 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=12.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5482.148 E(kin)=8640.166 temperature=492.627 | | Etotal =-14122.314 grad(E)=34.819 E(BOND)=3270.500 E(ANGL)=2427.279 | | E(DIHE)=1827.215 E(IMPR)=153.293 E(VDW )=1434.963 E(ELEC)=-23345.548 | | E(HARM)=0.000 E(CDIH)=19.345 E(NCS )=0.000 E(NOE )=90.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=626.919 E(kin)=93.944 temperature=5.356 | | Etotal =617.634 grad(E)=0.645 E(BOND)=92.391 E(ANGL)=135.445 | | E(DIHE)=28.195 E(IMPR)=13.920 E(VDW )=485.090 E(ELEC)=905.103 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=11.977 | | 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 774468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4025.990 E(kin)=8816.115 temperature=502.659 | | Etotal =-12842.105 grad(E)=36.456 E(BOND)=3306.207 E(ANGL)=2733.987 | | E(DIHE)=1861.248 E(IMPR)=190.237 E(VDW )=647.542 E(ELEC)=-21705.931 | | E(HARM)=0.000 E(CDIH)=23.521 E(NCS )=0.000 E(NOE )=101.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4215.880 E(kin)=8717.707 temperature=497.048 | | Etotal =-12933.587 grad(E)=35.832 E(BOND)=3374.480 E(ANGL)=2627.499 | | E(DIHE)=1871.565 E(IMPR)=177.781 E(VDW )=698.176 E(ELEC)=-21798.467 | | E(HARM)=0.000 E(CDIH)=18.991 E(NCS )=0.000 E(NOE )=96.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.171 E(kin)=82.543 temperature=4.706 | | Etotal =131.655 grad(E)=0.510 E(BOND)=86.404 E(ANGL)=72.916 | | E(DIHE)=9.730 E(IMPR)=7.037 E(VDW )=26.969 E(ELEC)=99.088 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=7.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5060.059 E(kin)=8666.013 temperature=494.101 | | Etotal =-13726.072 grad(E)=35.157 E(BOND)=3305.160 E(ANGL)=2494.019 | | E(DIHE)=1841.998 E(IMPR)=161.455 E(VDW )=1189.367 E(ELEC)=-22829.854 | | E(HARM)=0.000 E(CDIH)=19.227 E(NCS )=0.000 E(NOE )=92.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=789.765 E(kin)=97.421 temperature=5.555 | | Etotal =757.699 grad(E)=0.769 E(BOND)=102.869 E(ANGL)=151.363 | | E(DIHE)=31.601 E(IMPR)=16.702 E(VDW )=527.022 E(ELEC)=1039.852 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=11.084 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4038.257 E(kin)=8736.857 temperature=498.140 | | Etotal =-12775.114 grad(E)=36.371 E(BOND)=3391.818 E(ANGL)=2563.110 | | E(DIHE)=1848.454 E(IMPR)=184.524 E(VDW )=593.099 E(ELEC)=-21485.157 | | E(HARM)=0.000 E(CDIH)=26.207 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)=-4102.753 E(kin)=8769.644 temperature=500.010 | | Etotal =-12872.397 grad(E)=36.016 E(BOND)=3394.356 E(ANGL)=2625.830 | | E(DIHE)=1838.750 E(IMPR)=184.281 E(VDW )=645.449 E(ELEC)=-21674.147 | | E(HARM)=0.000 E(CDIH)=23.480 E(NCS )=0.000 E(NOE )=89.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.489 E(kin)=75.826 temperature=4.323 | | Etotal =79.681 grad(E)=0.368 E(BOND)=71.978 E(ANGL)=54.469 | | E(DIHE)=12.516 E(IMPR)=5.078 E(VDW )=38.666 E(ELEC)=95.658 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=9.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4820.732 E(kin)=8691.921 temperature=495.578 | | Etotal =-13512.653 grad(E)=35.372 E(BOND)=3327.459 E(ANGL)=2526.972 | | E(DIHE)=1841.186 E(IMPR)=167.162 E(VDW )=1053.388 E(ELEC)=-22540.928 | | E(HARM)=0.000 E(CDIH)=20.290 E(NCS )=0.000 E(NOE )=91.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=799.964 E(kin)=102.807 temperature=5.862 | | Etotal =754.196 grad(E)=0.785 E(BOND)=103.554 E(ANGL)=145.542 | | E(DIHE)=28.109 E(IMPR)=17.702 E(VDW )=513.964 E(ELEC)=1031.355 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=10.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3940.291 E(kin)=8884.912 temperature=506.582 | | Etotal =-12825.203 grad(E)=35.716 E(BOND)=3302.624 E(ANGL)=2597.706 | | E(DIHE)=1864.547 E(IMPR)=186.706 E(VDW )=658.425 E(ELEC)=-21545.626 | | E(HARM)=0.000 E(CDIH)=16.644 E(NCS )=0.000 E(NOE )=93.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3908.176 E(kin)=8758.743 temperature=499.388 | | Etotal =-12666.919 grad(E)=36.209 E(BOND)=3428.869 E(ANGL)=2617.773 | | E(DIHE)=1870.328 E(IMPR)=180.163 E(VDW )=624.059 E(ELEC)=-21498.108 | | E(HARM)=0.000 E(CDIH)=19.850 E(NCS )=0.000 E(NOE )=90.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.157 E(kin)=72.911 temperature=4.157 | | Etotal =77.335 grad(E)=0.369 E(BOND)=74.964 E(ANGL)=42.434 | | E(DIHE)=10.376 E(IMPR)=6.625 E(VDW )=22.438 E(ELEC)=43.640 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=6.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4638.221 E(kin)=8705.285 temperature=496.340 | | Etotal =-13343.506 grad(E)=35.539 E(BOND)=3347.741 E(ANGL)=2545.132 | | E(DIHE)=1847.015 E(IMPR)=169.762 E(VDW )=967.522 E(ELEC)=-22332.364 | | E(HARM)=0.000 E(CDIH)=20.202 E(NCS )=0.000 E(NOE )=91.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=803.662 E(kin)=101.158 temperature=5.768 | | Etotal =755.439 grad(E)=0.795 E(BOND)=106.527 E(ANGL)=136.475 | | E(DIHE)=28.098 E(IMPR)=16.926 E(VDW )=490.836 E(ELEC)=1012.586 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=10.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3848.273 E(kin)=8748.274 temperature=498.791 | | Etotal =-12596.547 grad(E)=36.079 E(BOND)=3442.684 E(ANGL)=2653.796 | | E(DIHE)=1851.370 E(IMPR)=205.056 E(VDW )=637.658 E(ELEC)=-21500.631 | | E(HARM)=0.000 E(CDIH)=19.345 E(NCS )=0.000 E(NOE )=94.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3914.861 E(kin)=8754.565 temperature=499.150 | | Etotal =-12669.426 grad(E)=36.237 E(BOND)=3430.304 E(ANGL)=2631.158 | | E(DIHE)=1851.663 E(IMPR)=188.436 E(VDW )=672.698 E(ELEC)=-21562.672 | | E(HARM)=0.000 E(CDIH)=22.758 E(NCS )=0.000 E(NOE )=96.229 | | 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)=21.842 E(kin)=53.589 temperature=3.055 | | Etotal =60.297 grad(E)=0.259 E(BOND)=67.823 E(ANGL)=37.280 | | E(DIHE)=8.683 E(IMPR)=11.994 E(VDW )=19.863 E(ELEC)=68.093 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=7.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4517.661 E(kin)=8713.499 temperature=496.809 | | Etotal =-13231.159 grad(E)=35.655 E(BOND)=3361.502 E(ANGL)=2559.470 | | E(DIHE)=1847.789 E(IMPR)=172.874 E(VDW )=918.385 E(ELEC)=-22204.082 | | E(HARM)=0.000 E(CDIH)=20.628 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 300 steps ----------------------- | E(kin)+E(total)=781.652 E(kin)=96.661 temperature=5.511 | | Etotal =734.362 grad(E)=0.778 E(BOND)=105.689 E(ANGL)=129.540 | | E(DIHE)=25.952 E(IMPR)=17.640 E(VDW )=461.416 E(ELEC)=968.244 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=9.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3693.703 E(kin)=8841.691 temperature=504.118 | | Etotal =-12535.394 grad(E)=36.118 E(BOND)=3461.984 E(ANGL)=2621.399 | | E(DIHE)=1848.380 E(IMPR)=184.723 E(VDW )=639.876 E(ELEC)=-21420.413 | | E(HARM)=0.000 E(CDIH)=22.518 E(NCS )=0.000 E(NOE )=106.140 | | 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)=-3725.617 E(kin)=8753.739 temperature=499.103 | | Etotal =-12479.356 grad(E)=36.369 E(BOND)=3440.890 E(ANGL)=2673.494 | | E(DIHE)=1853.874 E(IMPR)=195.226 E(VDW )=669.858 E(ELEC)=-21429.371 | | E(HARM)=0.000 E(CDIH)=22.026 E(NCS )=0.000 E(NOE )=94.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.636 E(kin)=52.866 temperature=3.014 | | Etotal =65.919 grad(E)=0.211 E(BOND)=55.669 E(ANGL)=24.569 | | E(DIHE)=6.080 E(IMPR)=7.223 E(VDW )=23.546 E(ELEC)=56.952 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=7.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4404.512 E(kin)=8719.247 temperature=497.136 | | Etotal =-13123.759 grad(E)=35.757 E(BOND)=3372.843 E(ANGL)=2575.759 | | E(DIHE)=1848.659 E(IMPR)=176.067 E(VDW )=882.881 E(ELEC)=-22093.409 | | E(HARM)=0.000 E(CDIH)=20.828 E(NCS )=0.000 E(NOE )=92.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=775.245 E(kin)=92.770 temperature=5.289 | | Etotal =729.436 grad(E)=0.767 E(BOND)=103.869 E(ANGL)=126.734 | | E(DIHE)=24.230 E(IMPR)=18.312 E(VDW )=436.041 E(ELEC)=936.762 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=9.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3780.819 E(kin)=8712.421 temperature=496.747 | | Etotal =-12493.239 grad(E)=36.547 E(BOND)=3534.200 E(ANGL)=2647.115 | | E(DIHE)=1844.226 E(IMPR)=186.707 E(VDW )=658.486 E(ELEC)=-21477.156 | | E(HARM)=0.000 E(CDIH)=20.594 E(NCS )=0.000 E(NOE )=92.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3794.975 E(kin)=8778.274 temperature=500.502 | | Etotal =-12573.249 grad(E)=36.278 E(BOND)=3422.062 E(ANGL)=2653.320 | | E(DIHE)=1845.807 E(IMPR)=184.979 E(VDW )=682.818 E(ELEC)=-21477.440 | | E(HARM)=0.000 E(CDIH)=22.291 E(NCS )=0.000 E(NOE )=92.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.481 E(kin)=53.941 temperature=3.075 | | Etotal =55.317 grad(E)=0.203 E(BOND)=81.052 E(ANGL)=50.244 | | E(DIHE)=7.886 E(IMPR)=5.343 E(VDW )=54.319 E(ELEC)=64.846 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=10.246 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4328.320 E(kin)=8726.626 temperature=497.557 | | Etotal =-13054.945 grad(E)=35.822 E(BOND)=3378.995 E(ANGL)=2585.454 | | E(DIHE)=1848.302 E(IMPR)=177.181 E(VDW )=857.873 E(ELEC)=-22016.413 | | E(HARM)=0.000 E(CDIH)=21.011 E(NCS )=0.000 E(NOE )=92.651 | | 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 400 steps ----------------------- | E(kin)+E(total)=752.808 E(kin)=90.968 temperature=5.187 | | Etotal =706.468 grad(E)=0.741 E(BOND)=102.598 E(ANGL)=122.586 | | E(DIHE)=22.855 E(IMPR)=17.483 E(VDW )=413.657 E(ELEC)=899.921 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=9.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3737.852 E(kin)=8762.127 temperature=499.581 | | Etotal =-12499.979 grad(E)=36.412 E(BOND)=3519.777 E(ANGL)=2633.168 | | E(DIHE)=1841.578 E(IMPR)=168.040 E(VDW )=707.388 E(ELEC)=-21488.296 | | E(HARM)=0.000 E(CDIH)=10.461 E(NCS )=0.000 E(NOE )=107.904 | | 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)=-3779.233 E(kin)=8765.677 temperature=499.784 | | Etotal =-12544.910 grad(E)=36.230 E(BOND)=3418.396 E(ANGL)=2670.301 | | E(DIHE)=1843.365 E(IMPR)=184.036 E(VDW )=666.160 E(ELEC)=-21441.288 | | E(HARM)=0.000 E(CDIH)=19.451 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)=37.136 E(kin)=60.324 temperature=3.439 | | Etotal =66.870 grad(E)=0.205 E(BOND)=69.806 E(ANGL)=36.516 | | E(DIHE)=4.834 E(IMPR)=6.436 E(VDW )=37.513 E(ELEC)=59.555 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=13.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4267.310 E(kin)=8730.965 temperature=497.804 | | Etotal =-12998.275 grad(E)=35.868 E(BOND)=3383.373 E(ANGL)=2594.882 | | E(DIHE)=1847.754 E(IMPR)=177.943 E(VDW )=836.572 E(ELEC)=-21952.510 | | E(HARM)=0.000 E(CDIH)=20.837 E(NCS )=0.000 E(NOE )=92.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=730.535 E(kin)=88.942 temperature=5.071 | | Etotal =685.442 grad(E)=0.714 E(BOND)=100.258 E(ANGL)=119.235 | | E(DIHE)=21.664 E(IMPR)=16.762 E(VDW )=394.824 E(ELEC)=867.719 | | E(HARM)=0.000 E(CDIH)=5.919 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 731548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3725.202 E(kin)=8776.638 temperature=500.408 | | Etotal =-12501.840 grad(E)=36.171 E(BOND)=3447.594 E(ANGL)=2632.518 | | E(DIHE)=1864.622 E(IMPR)=192.132 E(VDW )=753.007 E(ELEC)=-21503.700 | | E(HARM)=0.000 E(CDIH)=14.875 E(NCS )=0.000 E(NOE )=97.111 | | 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)=-3732.270 E(kin)=8767.760 temperature=499.902 | | Etotal =-12500.030 grad(E)=36.222 E(BOND)=3424.801 E(ANGL)=2660.217 | | E(DIHE)=1851.118 E(IMPR)=179.407 E(VDW )=691.825 E(ELEC)=-21421.897 | | E(HARM)=0.000 E(CDIH)=21.305 E(NCS )=0.000 E(NOE )=93.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.365 E(kin)=51.508 temperature=2.937 | | Etotal =52.427 grad(E)=0.260 E(BOND)=68.715 E(ANGL)=39.269 | | E(DIHE)=9.293 E(IMPR)=5.920 E(VDW )=18.958 E(ELEC)=48.033 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=6.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4213.806 E(kin)=8734.644 temperature=498.014 | | Etotal =-12948.450 grad(E)=35.903 E(BOND)=3387.516 E(ANGL)=2601.415 | | E(DIHE)=1848.090 E(IMPR)=178.089 E(VDW )=822.097 E(ELEC)=-21899.449 | | E(HARM)=0.000 E(CDIH)=20.884 E(NCS )=0.000 E(NOE )=92.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=711.413 E(kin)=86.642 temperature=4.940 | | Etotal =667.432 grad(E)=0.690 E(BOND)=98.352 E(ANGL)=115.471 | | E(DIHE)=20.786 E(IMPR)=16.017 E(VDW )=377.119 E(ELEC)=838.578 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=9.834 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3700.893 E(kin)=8708.228 temperature=496.508 | | Etotal =-12409.120 grad(E)=36.563 E(BOND)=3499.128 E(ANGL)=2633.694 | | E(DIHE)=1822.227 E(IMPR)=178.272 E(VDW )=678.600 E(ELEC)=-21340.930 | | E(HARM)=0.000 E(CDIH)=22.368 E(NCS )=0.000 E(NOE )=97.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3689.666 E(kin)=8766.615 temperature=499.837 | | Etotal =-12456.282 grad(E)=36.270 E(BOND)=3425.847 E(ANGL)=2654.179 | | E(DIHE)=1840.224 E(IMPR)=185.924 E(VDW )=780.286 E(ELEC)=-21466.603 | | E(HARM)=0.000 E(CDIH)=21.494 E(NCS )=0.000 E(NOE )=102.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.102 E(kin)=50.595 temperature=2.885 | | Etotal =55.970 grad(E)=0.238 E(BOND)=63.962 E(ANGL)=25.446 | | E(DIHE)=13.761 E(IMPR)=4.649 E(VDW )=41.419 E(ELEC)=55.245 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=5.807 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4166.157 E(kin)=8737.551 temperature=498.180 | | Etotal =-12903.708 grad(E)=35.936 E(BOND)=3391.000 E(ANGL)=2606.212 | | E(DIHE)=1847.375 E(IMPR)=178.802 E(VDW )=818.296 E(ELEC)=-21860.099 | | E(HARM)=0.000 E(CDIH)=20.940 E(NCS )=0.000 E(NOE )=93.767 | | 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 550 steps ----------------------- | E(kin)+E(total)=694.903 E(kin)=84.508 temperature=4.818 | | Etotal =652.129 grad(E)=0.670 E(BOND)=96.369 E(ANGL)=111.402 | | E(DIHE)=20.374 E(IMPR)=15.501 E(VDW )=359.987 E(ELEC)=809.349 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=9.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3561.558 E(kin)=8777.519 temperature=500.459 | | Etotal =-12339.077 grad(E)=36.259 E(BOND)=3428.363 E(ANGL)=2651.449 | | E(DIHE)=1818.820 E(IMPR)=172.995 E(VDW )=624.986 E(ELEC)=-21133.120 | | E(HARM)=0.000 E(CDIH)=16.589 E(NCS )=0.000 E(NOE )=80.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3688.862 E(kin)=8752.794 temperature=499.049 | | Etotal =-12441.656 grad(E)=36.170 E(BOND)=3425.211 E(ANGL)=2621.270 | | E(DIHE)=1815.741 E(IMPR)=179.572 E(VDW )=660.427 E(ELEC)=-21256.370 | | E(HARM)=0.000 E(CDIH)=19.878 E(NCS )=0.000 E(NOE )=92.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.282 E(kin)=67.819 temperature=3.867 | | Etotal =97.731 grad(E)=0.217 E(BOND)=56.668 E(ANGL)=32.660 | | E(DIHE)=9.085 E(IMPR)=8.596 E(VDW )=21.015 E(ELEC)=93.976 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=10.379 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4126.382 E(kin)=8738.821 temperature=498.252 | | Etotal =-12865.203 grad(E)=35.956 E(BOND)=3393.851 E(ANGL)=2607.467 | | E(DIHE)=1844.739 E(IMPR)=178.866 E(VDW )=805.140 E(ELEC)=-21809.788 | | E(HARM)=0.000 E(CDIH)=20.851 E(NCS )=0.000 E(NOE )=93.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=678.510 E(kin)=83.351 temperature=4.752 | | Etotal =637.916 grad(E)=0.648 E(BOND)=94.181 E(ANGL)=107.156 | | E(DIHE)=21.537 E(IMPR)=15.048 E(VDW )=347.465 E(ELEC)=793.119 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=9.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3551.758 E(kin)=8781.467 temperature=500.684 | | Etotal =-12333.225 grad(E)=36.407 E(BOND)=3527.696 E(ANGL)=2631.163 | | E(DIHE)=1824.571 E(IMPR)=180.332 E(VDW )=728.941 E(ELEC)=-21321.786 | | E(HARM)=0.000 E(CDIH)=13.005 E(NCS )=0.000 E(NOE )=82.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3590.941 E(kin)=8769.204 temperature=499.985 | | Etotal =-12360.145 grad(E)=36.233 E(BOND)=3430.406 E(ANGL)=2636.397 | | E(DIHE)=1818.671 E(IMPR)=181.661 E(VDW )=660.332 E(ELEC)=-21203.782 | | E(HARM)=0.000 E(CDIH)=21.625 E(NCS )=0.000 E(NOE )=94.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.591 E(kin)=43.041 temperature=2.454 | | Etotal =43.928 grad(E)=0.192 E(BOND)=54.022 E(ANGL)=33.885 | | E(DIHE)=9.640 E(IMPR)=5.560 E(VDW )=53.187 E(ELEC)=77.436 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=10.616 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4085.195 E(kin)=8741.158 temperature=498.386 | | Etotal =-12826.353 grad(E)=35.977 E(BOND)=3396.663 E(ANGL)=2609.692 | | E(DIHE)=1842.734 E(IMPR)=179.081 E(VDW )=794.001 E(ELEC)=-21763.172 | | E(HARM)=0.000 E(CDIH)=20.911 E(NCS )=0.000 E(NOE )=93.738 | | 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 650 steps ----------------------- | E(kin)+E(total)=667.340 E(kin)=81.370 temperature=4.639 | | Etotal =627.611 grad(E)=0.629 E(BOND)=92.234 E(ANGL)=103.667 | | E(DIHE)=21.990 E(IMPR)=14.559 E(VDW )=336.380 E(ELEC)=779.222 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=10.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3657.587 E(kin)=8805.873 temperature=502.075 | | Etotal =-12463.460 grad(E)=35.969 E(BOND)=3405.735 E(ANGL)=2596.470 | | E(DIHE)=1845.589 E(IMPR)=195.426 E(VDW )=677.020 E(ELEC)=-21288.798 | | E(HARM)=0.000 E(CDIH)=10.995 E(NCS )=0.000 E(NOE )=94.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3676.860 E(kin)=8781.963 temperature=500.712 | | Etotal =-12458.823 grad(E)=36.203 E(BOND)=3405.404 E(ANGL)=2641.208 | | E(DIHE)=1828.658 E(IMPR)=179.946 E(VDW )=695.902 E(ELEC)=-21329.731 | | E(HARM)=0.000 E(CDIH)=19.168 E(NCS )=0.000 E(NOE )=100.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.391 E(kin)=61.658 temperature=3.516 | | Etotal =63.016 grad(E)=0.239 E(BOND)=55.571 E(ANGL)=35.794 | | E(DIHE)=7.669 E(IMPR)=8.505 E(VDW )=28.435 E(ELEC)=40.853 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=7.010 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4056.028 E(kin)=8744.073 temperature=498.552 | | Etotal =-12800.100 grad(E)=35.993 E(BOND)=3397.288 E(ANGL)=2611.943 | | E(DIHE)=1841.728 E(IMPR)=179.143 E(VDW )=786.994 E(ELEC)=-21732.212 | | E(HARM)=0.000 E(CDIH)=20.786 E(NCS )=0.000 E(NOE )=94.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=651.752 E(kin)=80.809 temperature=4.607 | | Etotal =612.375 grad(E)=0.613 E(BOND)=90.140 E(ANGL)=100.681 | | E(DIHE)=21.595 E(IMPR)=14.214 E(VDW )=325.215 E(ELEC)=759.208 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=9.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3690.766 E(kin)=8803.867 temperature=501.961 | | Etotal =-12494.632 grad(E)=35.815 E(BOND)=3330.249 E(ANGL)=2693.087 | | E(DIHE)=1818.235 E(IMPR)=209.326 E(VDW )=634.605 E(ELEC)=-21286.489 | | E(HARM)=0.000 E(CDIH)=18.425 E(NCS )=0.000 E(NOE )=87.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3614.955 E(kin)=8772.987 temperature=500.200 | | Etotal =-12387.942 grad(E)=36.233 E(BOND)=3413.751 E(ANGL)=2639.391 | | E(DIHE)=1836.296 E(IMPR)=196.163 E(VDW )=678.954 E(ELEC)=-21261.371 | | E(HARM)=0.000 E(CDIH)=17.197 E(NCS )=0.000 E(NOE )=91.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.298 E(kin)=60.035 temperature=3.423 | | Etotal =75.774 grad(E)=0.306 E(BOND)=51.999 E(ANGL)=44.876 | | E(DIHE)=10.595 E(IMPR)=5.964 E(VDW )=33.184 E(ELEC)=50.720 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=5.833 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-4026.623 E(kin)=8746.000 temperature=498.662 | | Etotal =-12772.623 grad(E)=36.009 E(BOND)=3398.385 E(ANGL)=2613.773 | | E(DIHE)=1841.366 E(IMPR)=180.277 E(VDW )=779.791 E(ELEC)=-21700.823 | | E(HARM)=0.000 E(CDIH)=20.547 E(NCS )=0.000 E(NOE )=94.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=639.304 E(kin)=79.919 temperature=4.557 | | Etotal =600.795 grad(E)=0.600 E(BOND)=88.208 E(ANGL)=98.194 | | E(DIHE)=21.085 E(IMPR)=14.456 E(VDW )=315.458 E(ELEC)=742.924 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=9.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3671.563 E(kin)=8764.415 temperature=499.712 | | Etotal =-12435.978 grad(E)=36.229 E(BOND)=3412.841 E(ANGL)=2610.755 | | E(DIHE)=1820.285 E(IMPR)=196.464 E(VDW )=575.695 E(ELEC)=-21163.973 | | E(HARM)=0.000 E(CDIH)=22.008 E(NCS )=0.000 E(NOE )=89.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3671.668 E(kin)=8768.147 temperature=499.924 | | Etotal =-12439.815 grad(E)=36.154 E(BOND)=3382.021 E(ANGL)=2641.917 | | E(DIHE)=1826.903 E(IMPR)=198.954 E(VDW )=602.126 E(ELEC)=-21200.493 | | E(HARM)=0.000 E(CDIH)=19.320 E(NCS )=0.000 E(NOE )=89.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.485 E(kin)=44.731 temperature=2.550 | | Etotal =45.673 grad(E)=0.230 E(BOND)=37.469 E(ANGL)=35.768 | | E(DIHE)=5.119 E(IMPR)=8.896 E(VDW )=24.112 E(ELEC)=38.128 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=9.753 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-4004.438 E(kin)=8747.384 temperature=498.741 | | Etotal =-12751.823 grad(E)=36.018 E(BOND)=3397.362 E(ANGL)=2615.532 | | E(DIHE)=1840.462 E(IMPR)=181.445 E(VDW )=768.687 E(ELEC)=-21669.552 | | E(HARM)=0.000 E(CDIH)=20.470 E(NCS )=0.000 E(NOE )=93.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=624.952 E(kin)=78.369 temperature=4.468 | | Etotal =587.380 grad(E)=0.585 E(BOND)=86.010 E(ANGL)=95.738 | | E(DIHE)=20.753 E(IMPR)=14.876 E(VDW )=308.513 E(ELEC)=729.519 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=9.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3552.054 E(kin)=8720.117 temperature=497.186 | | Etotal =-12272.170 grad(E)=36.329 E(BOND)=3413.712 E(ANGL)=2649.882 | | E(DIHE)=1817.282 E(IMPR)=193.223 E(VDW )=631.624 E(ELEC)=-21094.244 | | E(HARM)=0.000 E(CDIH)=24.215 E(NCS )=0.000 E(NOE )=92.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3618.326 E(kin)=8753.984 temperature=499.117 | | Etotal =-12372.310 grad(E)=36.212 E(BOND)=3393.867 E(ANGL)=2672.632 | | E(DIHE)=1824.133 E(IMPR)=189.950 E(VDW )=624.416 E(ELEC)=-21188.342 | | E(HARM)=0.000 E(CDIH)=19.563 E(NCS )=0.000 E(NOE )=91.471 | | 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)=51.725 E(kin)=37.880 temperature=2.160 | | Etotal =64.106 grad(E)=0.170 E(BOND)=44.354 E(ANGL)=45.941 | | E(DIHE)=6.429 E(IMPR)=3.276 E(VDW )=32.201 E(ELEC)=34.962 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=7.232 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3981.726 E(kin)=8747.773 temperature=498.763 | | Etotal =-12729.498 grad(E)=36.030 E(BOND)=3397.157 E(ANGL)=2618.891 | | E(DIHE)=1839.502 E(IMPR)=181.945 E(VDW )=760.201 E(ELEC)=-21641.246 | | E(HARM)=0.000 E(CDIH)=20.417 E(NCS )=0.000 E(NOE )=93.636 | | 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 850 steps ----------------------- | E(kin)+E(total)=613.189 E(kin)=76.598 temperature=4.367 | | Etotal =577.006 grad(E)=0.571 E(BOND)=84.137 E(ANGL)=94.505 | | E(DIHE)=20.556 E(IMPR)=14.591 E(VDW )=301.321 E(ELEC)=716.788 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=9.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3676.233 E(kin)=8750.106 temperature=498.896 | | Etotal =-12426.339 grad(E)=36.105 E(BOND)=3407.983 E(ANGL)=2646.982 | | E(DIHE)=1801.046 E(IMPR)=187.396 E(VDW )=682.415 E(ELEC)=-21268.500 | | E(HARM)=0.000 E(CDIH)=27.684 E(NCS )=0.000 E(NOE )=88.655 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3571.090 E(kin)=8785.611 temperature=500.920 | | Etotal =-12356.701 grad(E)=36.222 E(BOND)=3385.016 E(ANGL)=2645.267 | | E(DIHE)=1820.543 E(IMPR)=190.152 E(VDW )=681.176 E(ELEC)=-21192.146 | | E(HARM)=0.000 E(CDIH)=20.123 E(NCS )=0.000 E(NOE )=93.169 | | 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)=52.147 E(kin)=42.731 temperature=2.436 | | Etotal =74.520 grad(E)=0.240 E(BOND)=36.866 E(ANGL)=46.186 | | E(DIHE)=14.160 E(IMPR)=3.877 E(VDW )=27.037 E(ELEC)=77.103 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=7.294 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3958.913 E(kin)=8749.875 temperature=498.883 | | Etotal =-12708.787 grad(E)=36.040 E(BOND)=3396.482 E(ANGL)=2620.356 | | E(DIHE)=1838.448 E(IMPR)=182.401 E(VDW )=755.810 E(ELEC)=-21616.296 | | E(HARM)=0.000 E(CDIH)=20.400 E(NCS )=0.000 E(NOE )=93.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=603.416 E(kin)=75.616 temperature=4.311 | | Etotal =567.486 grad(E)=0.559 E(BOND)=82.274 E(ANGL)=92.683 | | E(DIHE)=20.714 E(IMPR)=14.334 E(VDW )=293.460 E(ELEC)=704.382 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=9.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3798.636 E(kin)=8832.422 temperature=503.589 | | Etotal =-12631.058 grad(E)=35.767 E(BOND)=3332.319 E(ANGL)=2556.819 | | E(DIHE)=1806.516 E(IMPR)=179.003 E(VDW )=810.922 E(ELEC)=-21431.220 | | E(HARM)=0.000 E(CDIH)=17.575 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3700.428 E(kin)=8785.696 temperature=500.925 | | Etotal =-12486.124 grad(E)=36.036 E(BOND)=3361.487 E(ANGL)=2629.589 | | E(DIHE)=1814.141 E(IMPR)=185.361 E(VDW )=752.093 E(ELEC)=-21344.349 | | E(HARM)=0.000 E(CDIH)=21.252 E(NCS )=0.000 E(NOE )=94.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.404 E(kin)=52.931 temperature=3.018 | | Etotal =82.706 grad(E)=0.278 E(BOND)=56.277 E(ANGL)=47.543 | | E(DIHE)=9.105 E(IMPR)=3.752 E(VDW )=39.159 E(ELEC)=82.211 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=7.273 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3945.308 E(kin)=8751.760 temperature=498.990 | | Etotal =-12697.068 grad(E)=36.040 E(BOND)=3394.640 E(ANGL)=2620.842 | | E(DIHE)=1837.169 E(IMPR)=182.557 E(VDW )=755.615 E(ELEC)=-21601.983 | | E(HARM)=0.000 E(CDIH)=20.445 E(NCS )=0.000 E(NOE )=93.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=590.288 E(kin)=75.022 temperature=4.277 | | Etotal =554.908 grad(E)=0.548 E(BOND)=81.489 E(ANGL)=90.891 | | E(DIHE)=20.984 E(IMPR)=13.993 E(VDW )=285.775 E(ELEC)=688.538 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=9.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3732.616 E(kin)=8831.872 temperature=503.558 | | Etotal =-12564.488 grad(E)=35.794 E(BOND)=3373.519 E(ANGL)=2604.161 | | E(DIHE)=1802.524 E(IMPR)=190.981 E(VDW )=863.179 E(ELEC)=-21510.001 | | E(HARM)=0.000 E(CDIH)=15.764 E(NCS )=0.000 E(NOE )=95.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3757.449 E(kin)=8761.771 temperature=499.561 | | Etotal =-12519.220 grad(E)=36.008 E(BOND)=3355.562 E(ANGL)=2627.966 | | E(DIHE)=1800.560 E(IMPR)=187.599 E(VDW )=777.438 E(ELEC)=-21388.004 | | E(HARM)=0.000 E(CDIH)=23.527 E(NCS )=0.000 E(NOE )=96.133 | | 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)=40.270 E(kin)=36.792 temperature=2.098 | | Etotal =50.164 grad(E)=0.176 E(BOND)=58.886 E(ANGL)=36.134 | | E(DIHE)=14.097 E(IMPR)=7.887 E(VDW )=81.827 E(ELEC)=97.306 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=7.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3935.915 E(kin)=8752.261 temperature=499.019 | | Etotal =-12688.176 grad(E)=36.039 E(BOND)=3392.687 E(ANGL)=2621.198 | | E(DIHE)=1835.339 E(IMPR)=182.809 E(VDW )=756.706 E(ELEC)=-21591.284 | | E(HARM)=0.000 E(CDIH)=20.599 E(NCS )=0.000 E(NOE )=93.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=576.867 E(kin)=73.616 temperature=4.197 | | Etotal =542.361 grad(E)=0.536 E(BOND)=80.959 E(ANGL)=88.971 | | E(DIHE)=22.179 E(IMPR)=13.796 E(VDW )=279.180 E(ELEC)=673.074 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=9.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3755.679 E(kin)=8792.621 temperature=501.320 | | Etotal =-12548.301 grad(E)=35.899 E(BOND)=3377.309 E(ANGL)=2550.885 | | E(DIHE)=1824.414 E(IMPR)=179.909 E(VDW )=861.347 E(ELEC)=-21436.492 | | E(HARM)=0.000 E(CDIH)=19.769 E(NCS )=0.000 E(NOE )=74.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3775.668 E(kin)=8771.457 temperature=500.113 | | Etotal =-12547.125 grad(E)=35.960 E(BOND)=3359.985 E(ANGL)=2602.497 | | E(DIHE)=1811.985 E(IMPR)=187.149 E(VDW )=856.389 E(ELEC)=-21480.640 | | E(HARM)=0.000 E(CDIH)=23.316 E(NCS )=0.000 E(NOE )=92.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.150 E(kin)=44.335 temperature=2.528 | | Etotal =45.081 grad(E)=0.192 E(BOND)=50.026 E(ANGL)=35.493 | | E(DIHE)=6.911 E(IMPR)=5.110 E(VDW )=14.932 E(ELEC)=39.834 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=10.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3928.284 E(kin)=8753.175 temperature=499.071 | | Etotal =-12681.459 grad(E)=36.035 E(BOND)=3391.129 E(ANGL)=2620.308 | | E(DIHE)=1834.226 E(IMPR)=183.015 E(VDW )=761.453 E(ELEC)=-21586.015 | | E(HARM)=0.000 E(CDIH)=20.729 E(NCS )=0.000 E(NOE )=93.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=564.019 E(kin)=72.606 temperature=4.140 | | Etotal =530.233 grad(E)=0.525 E(BOND)=80.062 E(ANGL)=87.262 | | E(DIHE)=22.259 E(IMPR)=13.542 E(VDW )=273.297 E(ELEC)=657.333 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=9.498 | | 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 737021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3671.521 E(kin)=8686.611 temperature=495.276 | | Etotal =-12358.132 grad(E)=36.336 E(BOND)=3373.646 E(ANGL)=2652.884 | | E(DIHE)=1805.830 E(IMPR)=194.013 E(VDW )=570.077 E(ELEC)=-21067.401 | | E(HARM)=0.000 E(CDIH)=21.234 E(NCS )=0.000 E(NOE )=91.585 | | 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)=-3700.130 E(kin)=8757.686 temperature=499.328 | | Etotal =-12457.815 grad(E)=36.047 E(BOND)=3357.008 E(ANGL)=2600.171 | | E(DIHE)=1814.135 E(IMPR)=184.198 E(VDW )=681.323 E(ELEC)=-21203.993 | | E(HARM)=0.000 E(CDIH)=22.451 E(NCS )=0.000 E(NOE )=86.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.715 E(kin)=45.064 temperature=2.569 | | Etotal =53.752 grad(E)=0.247 E(BOND)=44.890 E(ANGL)=37.890 | | E(DIHE)=9.505 E(IMPR)=3.507 E(VDW )=105.382 E(ELEC)=121.753 | | E(HARM)=0.000 E(CDIH)=6.456 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3917.914 E(kin)=8753.380 temperature=499.082 | | Etotal =-12671.294 grad(E)=36.035 E(BOND)=3389.578 E(ANGL)=2619.392 | | E(DIHE)=1833.313 E(IMPR)=183.069 E(VDW )=757.810 E(ELEC)=-21568.650 | | E(HARM)=0.000 E(CDIH)=20.807 E(NCS )=0.000 E(NOE )=93.386 | | 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 1100 steps ----------------------- | E(kin)+E(total)=553.146 E(kin)=71.590 temperature=4.082 | | Etotal =520.259 grad(E)=0.515 E(BOND)=79.124 E(ANGL)=85.741 | | E(DIHE)=22.239 E(IMPR)=13.254 E(VDW )=268.476 E(ELEC)=647.651 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3684.635 E(kin)=8810.198 temperature=502.322 | | Etotal =-12494.833 grad(E)=35.822 E(BOND)=3269.739 E(ANGL)=2504.565 | | E(DIHE)=1830.431 E(IMPR)=179.579 E(VDW )=546.797 E(ELEC)=-20950.210 | | E(HARM)=0.000 E(CDIH)=23.273 E(NCS )=0.000 E(NOE )=100.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3654.618 E(kin)=8773.953 temperature=500.255 | | Etotal =-12428.572 grad(E)=35.988 E(BOND)=3339.220 E(ANGL)=2605.402 | | E(DIHE)=1824.188 E(IMPR)=181.350 E(VDW )=534.448 E(ELEC)=-21021.628 | | E(HARM)=0.000 E(CDIH)=19.827 E(NCS )=0.000 E(NOE )=88.620 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.172 E(kin)=45.365 temperature=2.587 | | Etotal =50.449 grad(E)=0.167 E(BOND)=63.743 E(ANGL)=35.071 | | E(DIHE)=10.872 E(IMPR)=8.711 E(VDW )=31.226 E(ELEC)=61.625 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=7.958 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3906.466 E(kin)=8754.274 temperature=499.133 | | Etotal =-12660.740 grad(E)=36.033 E(BOND)=3387.389 E(ANGL)=2618.784 | | E(DIHE)=1832.916 E(IMPR)=182.994 E(VDW )=748.099 E(ELEC)=-21544.867 | | E(HARM)=0.000 E(CDIH)=20.764 E(NCS )=0.000 E(NOE )=93.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=543.671 E(kin)=70.777 temperature=4.035 | | Etotal =511.333 grad(E)=0.505 E(BOND)=79.187 E(ANGL)=84.223 | | E(DIHE)=21.947 E(IMPR)=13.094 E(VDW )=266.576 E(ELEC)=643.292 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=9.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3442.157 E(kin)=8862.269 temperature=505.291 | | Etotal =-12304.426 grad(E)=35.900 E(BOND)=3369.882 E(ANGL)=2496.431 | | E(DIHE)=1798.903 E(IMPR)=188.499 E(VDW )=677.660 E(ELEC)=-20967.450 | | E(HARM)=0.000 E(CDIH)=32.509 E(NCS )=0.000 E(NOE )=99.142 | | 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)=-3497.551 E(kin)=8739.981 temperature=498.318 | | Etotal =-12237.532 grad(E)=36.139 E(BOND)=3369.959 E(ANGL)=2607.557 | | E(DIHE)=1825.450 E(IMPR)=184.917 E(VDW )=626.642 E(ELEC)=-20963.797 | | E(HARM)=0.000 E(CDIH)=20.747 E(NCS )=0.000 E(NOE )=90.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.893 E(kin)=56.854 temperature=3.242 | | Etotal =83.708 grad(E)=0.238 E(BOND)=45.136 E(ANGL)=37.679 | | E(DIHE)=12.162 E(IMPR)=5.059 E(VDW )=59.065 E(ELEC)=51.141 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=6.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3889.428 E(kin)=8753.679 temperature=499.099 | | Etotal =-12643.107 grad(E)=36.038 E(BOND)=3386.663 E(ANGL)=2618.316 | | E(DIHE)=1832.605 E(IMPR)=183.075 E(VDW )=743.038 E(ELEC)=-21520.656 | | E(HARM)=0.000 E(CDIH)=20.764 E(NCS )=0.000 E(NOE )=93.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=538.808 E(kin)=70.310 temperature=4.009 | | Etotal =507.948 grad(E)=0.497 E(BOND)=78.143 E(ANGL)=82.838 | | E(DIHE)=21.680 E(IMPR)=12.865 E(VDW )=262.367 E(ELEC)=640.447 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=9.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3530.745 E(kin)=8866.465 temperature=505.530 | | Etotal =-12397.210 grad(E)=35.922 E(BOND)=3325.286 E(ANGL)=2540.612 | | E(DIHE)=1818.604 E(IMPR)=194.921 E(VDW )=598.790 E(ELEC)=-20983.931 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=92.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3528.290 E(kin)=8781.897 temperature=500.708 | | Etotal =-12310.186 grad(E)=36.109 E(BOND)=3358.168 E(ANGL)=2599.998 | | E(DIHE)=1817.054 E(IMPR)=198.164 E(VDW )=635.106 E(ELEC)=-21029.222 | | E(HARM)=0.000 E(CDIH)=18.426 E(NCS )=0.000 E(NOE )=92.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.982 E(kin)=58.692 temperature=3.346 | | Etotal =63.172 grad(E)=0.400 E(BOND)=45.272 E(ANGL)=53.556 | | E(DIHE)=6.366 E(IMPR)=5.010 E(VDW )=22.404 E(ELEC)=41.076 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=7.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3874.983 E(kin)=8754.807 temperature=499.164 | | Etotal =-12629.790 grad(E)=36.041 E(BOND)=3385.523 E(ANGL)=2617.584 | | E(DIHE)=1831.983 E(IMPR)=183.678 E(VDW )=738.721 E(ELEC)=-21500.998 | | E(HARM)=0.000 E(CDIH)=20.670 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 1250 steps ----------------------- | E(kin)+E(total)=532.690 E(kin)=70.101 temperature=3.997 | | Etotal =502.102 grad(E)=0.494 E(BOND)=77.300 E(ANGL)=81.946 | | E(DIHE)=21.497 E(IMPR)=12.986 E(VDW )=257.974 E(ELEC)=634.907 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=9.347 | | 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 736031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3479.688 E(kin)=8768.002 temperature=499.916 | | Etotal =-12247.691 grad(E)=36.354 E(BOND)=3316.791 E(ANGL)=2656.936 | | E(DIHE)=1840.238 E(IMPR)=179.584 E(VDW )=629.684 E(ELEC)=-20999.412 | | E(HARM)=0.000 E(CDIH)=18.091 E(NCS )=0.000 E(NOE )=110.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3530.618 E(kin)=8761.630 temperature=499.553 | | Etotal =-12292.248 grad(E)=36.077 E(BOND)=3354.752 E(ANGL)=2605.811 | | E(DIHE)=1826.525 E(IMPR)=187.310 E(VDW )=635.606 E(ELEC)=-21017.844 | | E(HARM)=0.000 E(CDIH)=21.980 E(NCS )=0.000 E(NOE )=93.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.692 E(kin)=58.704 temperature=3.347 | | Etotal =75.202 grad(E)=0.452 E(BOND)=55.500 E(ANGL)=54.938 | | E(DIHE)=7.144 E(IMPR)=5.843 E(VDW )=26.067 E(ELEC)=36.087 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=9.570 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3861.738 E(kin)=8755.070 temperature=499.179 | | Etotal =-12616.808 grad(E)=36.042 E(BOND)=3384.339 E(ANGL)=2617.131 | | E(DIHE)=1831.773 E(IMPR)=183.818 E(VDW )=734.755 E(ELEC)=-21482.415 | | E(HARM)=0.000 E(CDIH)=20.721 E(NCS )=0.000 E(NOE )=93.071 | | 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 1300 steps ----------------------- | E(kin)+E(total)=526.587 E(kin)=69.710 temperature=3.975 | | Etotal =496.831 grad(E)=0.493 E(BOND)=76.804 E(ANGL)=81.106 | | E(DIHE)=21.152 E(IMPR)=12.805 E(VDW )=253.791 E(ELEC)=629.513 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=9.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3500.066 E(kin)=8767.236 temperature=499.872 | | Etotal =-12267.301 grad(E)=36.394 E(BOND)=3377.810 E(ANGL)=2615.533 | | E(DIHE)=1835.799 E(IMPR)=189.515 E(VDW )=727.351 E(ELEC)=-21110.182 | | E(HARM)=0.000 E(CDIH)=17.111 E(NCS )=0.000 E(NOE )=79.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3493.023 E(kin)=8773.929 temperature=500.254 | | Etotal =-12266.952 grad(E)=36.097 E(BOND)=3360.285 E(ANGL)=2588.071 | | E(DIHE)=1844.826 E(IMPR)=183.685 E(VDW )=637.592 E(ELEC)=-20988.797 | | E(HARM)=0.000 E(CDIH)=18.733 E(NCS )=0.000 E(NOE )=88.653 | | 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)=19.260 E(kin)=55.487 temperature=3.164 | | Etotal =58.145 grad(E)=0.341 E(BOND)=60.876 E(ANGL)=48.508 | | E(DIHE)=7.571 E(IMPR)=3.759 E(VDW )=67.417 E(ELEC)=89.266 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=4.934 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3848.082 E(kin)=8755.768 temperature=499.219 | | Etotal =-12603.850 grad(E)=36.044 E(BOND)=3383.448 E(ANGL)=2616.055 | | E(DIHE)=1832.257 E(IMPR)=183.813 E(VDW )=731.156 E(ELEC)=-21464.133 | | E(HARM)=0.000 E(CDIH)=20.647 E(NCS )=0.000 E(NOE )=92.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=521.428 E(kin)=69.326 temperature=3.953 | | Etotal =492.127 grad(E)=0.488 E(BOND)=76.409 E(ANGL)=80.323 | | E(DIHE)=20.953 E(IMPR)=12.586 E(VDW )=250.059 E(ELEC)=624.975 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=9.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3583.357 E(kin)=8809.785 temperature=502.298 | | Etotal =-12393.141 grad(E)=35.912 E(BOND)=3316.053 E(ANGL)=2588.568 | | E(DIHE)=1807.611 E(IMPR)=200.215 E(VDW )=674.508 E(ELEC)=-21077.991 | | E(HARM)=0.000 E(CDIH)=18.741 E(NCS )=0.000 E(NOE )=79.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3549.169 E(kin)=8779.452 temperature=500.569 | | Etotal =-12328.621 grad(E)=35.963 E(BOND)=3336.234 E(ANGL)=2608.565 | | E(DIHE)=1815.691 E(IMPR)=189.224 E(VDW )=653.979 E(ELEC)=-21042.745 | | E(HARM)=0.000 E(CDIH)=21.157 E(NCS )=0.000 E(NOE )=89.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.776 E(kin)=54.047 temperature=3.082 | | Etotal =59.280 grad(E)=0.351 E(BOND)=63.255 E(ANGL)=47.662 | | E(DIHE)=10.477 E(IMPR)=10.252 E(VDW )=38.009 E(ELEC)=58.976 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=7.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3837.406 E(kin)=8756.614 temperature=499.267 | | Etotal =-12594.020 grad(E)=36.041 E(BOND)=3381.762 E(ANGL)=2615.787 | | E(DIHE)=1831.665 E(IMPR)=184.006 E(VDW )=728.400 E(ELEC)=-21449.084 | | E(HARM)=0.000 E(CDIH)=20.665 E(NCS )=0.000 E(NOE )=92.777 | | 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 1400 steps ----------------------- | E(kin)+E(total)=515.044 E(kin)=68.979 temperature=3.933 | | Etotal =486.080 grad(E)=0.484 E(BOND)=76.482 E(ANGL)=79.400 | | E(DIHE)=20.898 E(IMPR)=12.550 E(VDW )=246.075 E(ELEC)=618.776 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=9.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3568.945 E(kin)=8826.439 temperature=503.248 | | Etotal =-12395.384 grad(E)=35.698 E(BOND)=3302.003 E(ANGL)=2511.932 | | E(DIHE)=1810.887 E(IMPR)=186.186 E(VDW )=659.466 E(ELEC)=-20985.888 | | E(HARM)=0.000 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=99.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3578.253 E(kin)=8768.336 temperature=499.935 | | Etotal =-12346.589 grad(E)=35.931 E(BOND)=3329.940 E(ANGL)=2585.768 | | E(DIHE)=1814.829 E(IMPR)=192.495 E(VDW )=645.158 E(ELEC)=-21023.173 | | E(HARM)=0.000 E(CDIH)=18.512 E(NCS )=0.000 E(NOE )=89.883 | | 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)=21.773 E(kin)=54.358 temperature=3.099 | | Etotal =55.190 grad(E)=0.232 E(BOND)=62.314 E(ANGL)=36.462 | | E(DIHE)=6.762 E(IMPR)=6.226 E(VDW )=35.362 E(ELEC)=48.175 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=8.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3828.470 E(kin)=8757.018 temperature=499.290 | | Etotal =-12585.488 grad(E)=36.037 E(BOND)=3379.975 E(ANGL)=2614.752 | | E(DIHE)=1831.085 E(IMPR)=184.299 E(VDW )=725.530 E(ELEC)=-21434.397 | | E(HARM)=0.000 E(CDIH)=20.591 E(NCS )=0.000 E(NOE )=92.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=508.307 E(kin)=68.560 temperature=3.909 | | Etotal =479.865 grad(E)=0.478 E(BOND)=76.623 E(ANGL)=78.504 | | E(DIHE)=20.801 E(IMPR)=12.483 E(VDW )=242.361 E(ELEC)=613.026 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=9.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3460.216 E(kin)=8757.824 temperature=499.336 | | Etotal =-12218.040 grad(E)=36.060 E(BOND)=3340.772 E(ANGL)=2583.670 | | E(DIHE)=1832.522 E(IMPR)=186.244 E(VDW )=617.549 E(ELEC)=-20888.276 | | E(HARM)=0.000 E(CDIH)=20.229 E(NCS )=0.000 E(NOE )=89.248 | | 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)=-3455.834 E(kin)=8754.646 temperature=499.155 | | Etotal =-12210.479 grad(E)=36.000 E(BOND)=3344.880 E(ANGL)=2607.955 | | E(DIHE)=1826.893 E(IMPR)=193.580 E(VDW )=635.371 E(ELEC)=-20933.281 | | E(HARM)=0.000 E(CDIH)=17.630 E(NCS )=0.000 E(NOE )=96.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.486 E(kin)=52.773 temperature=3.009 | | Etotal =52.547 grad(E)=0.135 E(BOND)=53.994 E(ANGL)=53.365 | | E(DIHE)=8.335 E(IMPR)=5.511 E(VDW )=32.467 E(ELEC)=45.860 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=13.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3816.049 E(kin)=8756.939 temperature=499.285 | | Etotal =-12572.988 grad(E)=36.036 E(BOND)=3378.805 E(ANGL)=2614.525 | | E(DIHE)=1830.945 E(IMPR)=184.608 E(VDW )=722.524 E(ELEC)=-21417.693 | | E(HARM)=0.000 E(CDIH)=20.492 E(NCS )=0.000 E(NOE )=92.805 | | 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 1500 steps ----------------------- | E(kin)+E(total)=504.307 E(kin)=68.095 temperature=3.882 | | Etotal =476.674 grad(E)=0.471 E(BOND)=76.238 E(ANGL)=77.806 | | E(DIHE)=20.522 E(IMPR)=12.426 E(VDW )=238.910 E(ELEC)=609.455 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=9.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3470.714 E(kin)=8773.909 temperature=500.253 | | Etotal =-12244.623 grad(E)=35.631 E(BOND)=3346.479 E(ANGL)=2571.382 | | E(DIHE)=1799.604 E(IMPR)=200.314 E(VDW )=650.513 E(ELEC)=-20933.153 | | E(HARM)=0.000 E(CDIH)=24.010 E(NCS )=0.000 E(NOE )=96.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3474.690 E(kin)=8769.988 temperature=500.029 | | Etotal =-12244.677 grad(E)=35.955 E(BOND)=3336.668 E(ANGL)=2584.498 | | E(DIHE)=1808.791 E(IMPR)=189.019 E(VDW )=670.456 E(ELEC)=-20947.203 | | E(HARM)=0.000 E(CDIH)=23.174 E(NCS )=0.000 E(NOE )=89.918 | | 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)=15.161 E(kin)=41.877 temperature=2.388 | | Etotal =43.124 grad(E)=0.226 E(BOND)=62.786 E(ANGL)=45.454 | | E(DIHE)=10.974 E(IMPR)=4.898 E(VDW )=19.143 E(ELEC)=37.722 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=6.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3805.037 E(kin)=8757.360 temperature=499.309 | | Etotal =-12562.397 grad(E)=36.034 E(BOND)=3377.446 E(ANGL)=2613.557 | | E(DIHE)=1830.230 E(IMPR)=184.751 E(VDW )=720.845 E(ELEC)=-21402.516 | | E(HARM)=0.000 E(CDIH)=20.579 E(NCS )=0.000 E(NOE )=92.712 | | 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 1550 steps ----------------------- | E(kin)+E(total)=499.767 E(kin)=67.448 temperature=3.846 | | Etotal =472.560 grad(E)=0.465 E(BOND)=76.206 E(ANGL)=77.158 | | E(DIHE)=20.658 E(IMPR)=12.281 E(VDW )=235.230 E(ELEC)=605.318 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=9.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3376.924 E(kin)=8794.225 temperature=501.411 | | Etotal =-12171.150 grad(E)=35.779 E(BOND)=3355.341 E(ANGL)=2593.087 | | E(DIHE)=1808.110 E(IMPR)=182.905 E(VDW )=548.936 E(ELEC)=-20797.641 | | E(HARM)=0.000 E(CDIH)=23.366 E(NCS )=0.000 E(NOE )=114.747 | | 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)=-3400.685 E(kin)=8758.533 temperature=499.376 | | Etotal =-12159.218 grad(E)=35.972 E(BOND)=3345.576 E(ANGL)=2600.198 | | E(DIHE)=1804.281 E(IMPR)=188.206 E(VDW )=579.688 E(ELEC)=-20792.420 | | E(HARM)=0.000 E(CDIH)=18.383 E(NCS )=0.000 E(NOE )=96.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.217 E(kin)=49.695 temperature=2.833 | | Etotal =64.163 grad(E)=0.283 E(BOND)=53.812 E(ANGL)=44.662 | | E(DIHE)=6.027 E(IMPR)=5.217 E(VDW )=32.443 E(ELEC)=68.671 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=12.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3792.401 E(kin)=8757.397 temperature=499.311 | | Etotal =-12549.798 grad(E)=36.032 E(BOND)=3376.450 E(ANGL)=2613.139 | | E(DIHE)=1829.419 E(IMPR)=184.858 E(VDW )=716.434 E(ELEC)=-21383.451 | | E(HARM)=0.000 E(CDIH)=20.510 E(NCS )=0.000 E(NOE )=92.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=496.972 E(kin)=66.964 temperature=3.818 | | Etotal =470.515 grad(E)=0.460 E(BOND)=75.810 E(ANGL)=76.387 | | E(DIHE)=20.855 E(IMPR)=12.137 E(VDW )=232.895 E(ELEC)=605.289 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=9.498 | | 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 734550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3455.821 E(kin)=8809.001 temperature=502.254 | | Etotal =-12264.822 grad(E)=36.068 E(BOND)=3407.296 E(ANGL)=2570.215 | | E(DIHE)=1804.088 E(IMPR)=167.866 E(VDW )=478.759 E(ELEC)=-20797.309 | | E(HARM)=0.000 E(CDIH)=18.177 E(NCS )=0.000 E(NOE )=86.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3424.033 E(kin)=8781.067 temperature=500.661 | | Etotal =-12205.101 grad(E)=35.950 E(BOND)=3338.838 E(ANGL)=2601.410 | | E(DIHE)=1809.071 E(IMPR)=194.454 E(VDW )=523.073 E(ELEC)=-20785.282 | | E(HARM)=0.000 E(CDIH)=17.573 E(NCS )=0.000 E(NOE )=95.763 | | 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)=30.692 E(kin)=52.759 temperature=3.008 | | Etotal =57.072 grad(E)=0.252 E(BOND)=63.595 E(ANGL)=38.695 | | E(DIHE)=10.087 E(IMPR)=11.365 E(VDW )=34.502 E(ELEC)=58.631 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=8.374 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3781.238 E(kin)=8758.114 temperature=499.352 | | Etotal =-12539.353 grad(E)=36.029 E(BOND)=3375.310 E(ANGL)=2612.784 | | E(DIHE)=1828.803 E(IMPR)=185.149 E(VDW )=710.574 E(ELEC)=-21365.324 | | E(HARM)=0.000 E(CDIH)=20.421 E(NCS )=0.000 E(NOE )=92.930 | | 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 1650 steps ----------------------- | E(kin)+E(total)=493.470 E(kin)=66.702 temperature=3.803 | | Etotal =467.189 grad(E)=0.456 E(BOND)=75.744 E(ANGL)=75.549 | | E(DIHE)=20.905 E(IMPR)=12.226 E(VDW )=231.800 E(ELEC)=604.889 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=9.479 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3363.282 E(kin)=8718.722 temperature=497.106 | | Etotal =-12082.003 grad(E)=36.181 E(BOND)=3422.469 E(ANGL)=2649.615 | | E(DIHE)=1831.628 E(IMPR)=171.721 E(VDW )=511.176 E(ELEC)=-20754.455 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=71.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3405.409 E(kin)=8755.521 temperature=499.204 | | Etotal =-12160.930 grad(E)=35.974 E(BOND)=3343.215 E(ANGL)=2592.862 | | E(DIHE)=1821.693 E(IMPR)=176.382 E(VDW )=531.443 E(ELEC)=-20733.603 | | E(HARM)=0.000 E(CDIH)=17.496 E(NCS )=0.000 E(NOE )=89.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.173 E(kin)=58.356 temperature=3.327 | | Etotal =85.535 grad(E)=0.172 E(BOND)=57.025 E(ANGL)=37.093 | | E(DIHE)=8.278 E(IMPR)=8.050 E(VDW )=37.895 E(ELEC)=54.999 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=8.570 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3770.185 E(kin)=8758.038 temperature=499.348 | | Etotal =-12528.222 grad(E)=36.028 E(BOND)=3374.366 E(ANGL)=2612.198 | | E(DIHE)=1828.594 E(IMPR)=184.891 E(VDW )=705.306 E(ELEC)=-21346.744 | | E(HARM)=0.000 E(CDIH)=20.335 E(NCS )=0.000 E(NOE )=92.832 | | 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 1700 steps ----------------------- | E(kin)+E(total)=490.436 E(kin)=66.473 temperature=3.790 | | Etotal =464.919 grad(E)=0.450 E(BOND)=75.455 E(ANGL)=74.777 | | E(DIHE)=20.679 E(IMPR)=12.214 E(VDW )=230.454 E(ELEC)=605.484 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=9.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3377.025 E(kin)=8774.167 temperature=500.268 | | Etotal =-12151.192 grad(E)=35.700 E(BOND)=3388.381 E(ANGL)=2563.119 | | E(DIHE)=1809.098 E(IMPR)=185.560 E(VDW )=656.993 E(ELEC)=-20852.265 | | E(HARM)=0.000 E(CDIH)=16.314 E(NCS )=0.000 E(NOE )=81.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3400.286 E(kin)=8771.033 temperature=500.089 | | Etotal =-12171.319 grad(E)=36.022 E(BOND)=3340.908 E(ANGL)=2584.655 | | E(DIHE)=1819.022 E(IMPR)=174.967 E(VDW )=576.418 E(ELEC)=-20770.271 | | E(HARM)=0.000 E(CDIH)=18.980 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.701 E(kin)=52.025 temperature=2.966 | | Etotal =56.941 grad(E)=0.196 E(BOND)=53.784 E(ANGL)=40.572 | | E(DIHE)=7.753 E(IMPR)=5.184 E(VDW )=46.775 E(ELEC)=52.979 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=10.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3759.616 E(kin)=8758.409 temperature=499.369 | | Etotal =-12518.025 grad(E)=36.027 E(BOND)=3373.411 E(ANGL)=2611.411 | | E(DIHE)=1828.320 E(IMPR)=184.608 E(VDW )=701.623 E(ELEC)=-21330.274 | | E(HARM)=0.000 E(CDIH)=20.296 E(NCS )=0.000 E(NOE )=92.579 | | 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 1750 steps ----------------------- | E(kin)+E(total)=487.325 E(kin)=66.139 temperature=3.771 | | Etotal =462.171 grad(E)=0.445 E(BOND)=75.130 E(ANGL)=74.161 | | E(DIHE)=20.486 E(IMPR)=12.182 E(VDW )=228.288 E(ELEC)=604.516 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=9.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3611.799 E(kin)=8904.756 temperature=507.713 | | Etotal =-12516.554 grad(E)=35.364 E(BOND)=3293.262 E(ANGL)=2457.685 | | E(DIHE)=1806.708 E(IMPR)=202.138 E(VDW )=614.687 E(ELEC)=-21011.617 | | E(HARM)=0.000 E(CDIH)=16.886 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3460.678 E(kin)=8801.912 temperature=501.850 | | Etotal =-12262.590 grad(E)=35.957 E(BOND)=3334.688 E(ANGL)=2589.565 | | E(DIHE)=1804.477 E(IMPR)=194.274 E(VDW )=632.355 E(ELEC)=-20924.203 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=89.127 | | 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 50 steps ----------------------- | E(kin)+E(total)=71.828 E(kin)=62.795 temperature=3.580 | | Etotal =105.544 grad(E)=0.367 E(BOND)=59.919 E(ANGL)=46.947 | | E(DIHE)=6.080 E(IMPR)=5.694 E(VDW )=27.577 E(ELEC)=55.296 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=8.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3751.312 E(kin)=8759.618 temperature=499.438 | | Etotal =-12510.930 grad(E)=36.025 E(BOND)=3372.335 E(ANGL)=2610.804 | | E(DIHE)=1827.658 E(IMPR)=184.876 E(VDW )=699.699 E(ELEC)=-21318.994 | | E(HARM)=0.000 E(CDIH)=20.208 E(NCS )=0.000 E(NOE )=92.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=483.162 E(kin)=66.435 temperature=3.788 | | Etotal =457.974 grad(E)=0.443 E(BOND)=75.019 E(ANGL)=73.629 | | E(DIHE)=20.600 E(IMPR)=12.154 E(VDW )=225.429 E(ELEC)=599.856 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=9.603 | | 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 740255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3648.100 E(kin)=8873.884 temperature=505.953 | | Etotal =-12521.984 grad(E)=35.386 E(BOND)=3264.200 E(ANGL)=2538.083 | | E(DIHE)=1797.673 E(IMPR)=186.621 E(VDW )=731.620 E(ELEC)=-21157.912 | | E(HARM)=0.000 E(CDIH)=21.320 E(NCS )=0.000 E(NOE )=96.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3641.133 E(kin)=8772.497 temperature=500.172 | | Etotal =-12413.630 grad(E)=35.823 E(BOND)=3315.581 E(ANGL)=2546.429 | | E(DIHE)=1802.033 E(IMPR)=187.602 E(VDW )=643.088 E(ELEC)=-21017.758 | | E(HARM)=0.000 E(CDIH)=19.511 E(NCS )=0.000 E(NOE )=89.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.085 E(kin)=58.275 temperature=3.323 | | Etotal =60.669 grad(E)=0.361 E(BOND)=51.390 E(ANGL)=55.294 | | E(DIHE)=5.470 E(IMPR)=5.796 E(VDW )=40.622 E(ELEC)=59.264 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=6.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3748.334 E(kin)=8759.966 temperature=499.458 | | Etotal =-12508.300 grad(E)=36.020 E(BOND)=3370.801 E(ANGL)=2609.064 | | E(DIHE)=1826.965 E(IMPR)=184.950 E(VDW )=698.169 E(ELEC)=-21310.852 | | E(HARM)=0.000 E(CDIH)=20.189 E(NCS )=0.000 E(NOE )=92.413 | | 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 1850 steps ----------------------- | E(kin)+E(total)=476.934 E(kin)=66.260 temperature=3.778 | | Etotal =452.128 grad(E)=0.442 E(BOND)=75.046 E(ANGL)=73.935 | | E(DIHE)=20.760 E(IMPR)=12.034 E(VDW )=222.652 E(ELEC)=593.787 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=9.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3676.081 E(kin)=8700.633 temperature=496.075 | | Etotal =-12376.714 grad(E)=36.128 E(BOND)=3313.127 E(ANGL)=2628.901 | | E(DIHE)=1797.320 E(IMPR)=171.910 E(VDW )=721.969 E(ELEC)=-21123.461 | | E(HARM)=0.000 E(CDIH)=12.909 E(NCS )=0.000 E(NOE )=100.612 | | 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)=-3629.583 E(kin)=8772.391 temperature=500.166 | | Etotal =-12401.974 grad(E)=35.798 E(BOND)=3320.877 E(ANGL)=2570.921 | | E(DIHE)=1805.132 E(IMPR)=183.900 E(VDW )=724.682 E(ELEC)=-21120.742 | | E(HARM)=0.000 E(CDIH)=17.706 E(NCS )=0.000 E(NOE )=95.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.153 E(kin)=62.873 temperature=3.585 | | Etotal =73.532 grad(E)=0.419 E(BOND)=55.707 E(ANGL)=57.758 | | E(DIHE)=7.109 E(IMPR)=5.612 E(VDW )=16.857 E(ELEC)=37.407 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=7.224 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3745.209 E(kin)=8760.293 temperature=499.477 | | Etotal =-12505.502 grad(E)=36.014 E(BOND)=3369.487 E(ANGL)=2608.060 | | E(DIHE)=1826.391 E(IMPR)=184.922 E(VDW )=698.867 E(ELEC)=-21305.849 | | E(HARM)=0.000 E(CDIH)=20.124 E(NCS )=0.000 E(NOE )=92.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=471.035 E(kin)=66.203 temperature=3.775 | | Etotal =446.623 grad(E)=0.443 E(BOND)=75.028 E(ANGL)=73.807 | | E(DIHE)=20.813 E(IMPR)=11.911 E(VDW )=219.760 E(ELEC)=586.743 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=9.505 | | 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 740877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3527.658 E(kin)=8658.079 temperature=493.649 | | Etotal =-12185.737 grad(E)=36.252 E(BOND)=3333.168 E(ANGL)=2722.347 | | E(DIHE)=1808.593 E(IMPR)=172.437 E(VDW )=703.797 E(ELEC)=-21035.718 | | E(HARM)=0.000 E(CDIH)=14.932 E(NCS )=0.000 E(NOE )=94.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3600.385 E(kin)=8750.151 temperature=498.898 | | Etotal =-12350.536 grad(E)=35.757 E(BOND)=3305.416 E(ANGL)=2593.536 | | E(DIHE)=1814.169 E(IMPR)=179.346 E(VDW )=714.447 E(ELEC)=-21072.121 | | E(HARM)=0.000 E(CDIH)=17.648 E(NCS )=0.000 E(NOE )=97.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.928 E(kin)=58.492 temperature=3.335 | | Etotal =74.903 grad(E)=0.356 E(BOND)=69.161 E(ANGL)=47.393 | | E(DIHE)=7.711 E(IMPR)=5.492 E(VDW )=13.590 E(ELEC)=37.810 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=9.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3741.496 E(kin)=8760.033 temperature=499.462 | | Etotal =-12501.529 grad(E)=36.008 E(BOND)=3367.844 E(ANGL)=2607.688 | | E(DIHE)=1826.077 E(IMPR)=184.779 E(VDW )=699.266 E(ELEC)=-21299.856 | | E(HARM)=0.000 E(CDIH)=20.061 E(NCS )=0.000 E(NOE )=92.612 | | 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 1950 steps ----------------------- | E(kin)+E(total)=465.578 E(kin)=66.036 temperature=3.765 | | Etotal =441.703 grad(E)=0.443 E(BOND)=75.565 E(ANGL)=73.285 | | E(DIHE)=20.672 E(IMPR)=11.823 E(VDW )=216.950 E(ELEC)=580.381 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=9.529 | | 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 741102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3452.774 E(kin)=8730.968 temperature=497.805 | | Etotal =-12183.742 grad(E)=35.905 E(BOND)=3241.515 E(ANGL)=2709.639 | | E(DIHE)=1853.047 E(IMPR)=193.939 E(VDW )=632.465 E(ELEC)=-20912.412 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=88.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3466.348 E(kin)=8762.578 temperature=499.607 | | Etotal =-12228.927 grad(E)=35.827 E(BOND)=3326.610 E(ANGL)=2598.230 | | E(DIHE)=1822.428 E(IMPR)=188.019 E(VDW )=638.888 E(ELEC)=-20911.415 | | E(HARM)=0.000 E(CDIH)=18.833 E(NCS )=0.000 E(NOE )=89.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.776 E(kin)=47.898 temperature=2.731 | | Etotal =49.970 grad(E)=0.350 E(BOND)=54.473 E(ANGL)=43.798 | | E(DIHE)=12.977 E(IMPR)=6.593 E(VDW )=35.184 E(ELEC)=38.291 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=5.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3734.617 E(kin)=8760.096 temperature=499.465 | | Etotal =-12494.713 grad(E)=36.003 E(BOND)=3366.813 E(ANGL)=2607.452 | | E(DIHE)=1825.986 E(IMPR)=184.860 E(VDW )=697.757 E(ELEC)=-21290.145 | | E(HARM)=0.000 E(CDIH)=20.030 E(NCS )=0.000 E(NOE )=92.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=461.734 E(kin)=65.645 temperature=3.743 | | Etotal =438.289 grad(E)=0.442 E(BOND)=75.385 E(ANGL)=72.709 | | E(DIHE)=20.523 E(IMPR)=11.732 E(VDW )=214.500 E(ELEC)=576.312 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=9.469 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5884 SELRPN: 0 atoms have been selected out of 5884 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : -0.03158 -0.02412 -0.00876 ang. mom. [amu A/ps] : 98978.99597 54411.53911 -29577.19270 kin. ener. [Kcal/mol] : 0.58214 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/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 14962 exclusions, 5043 interactions(1-4) and 9919 GB exclusions NBONDS: found 739908 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)=-552.681 E(kin)=8823.638 temperature=503.088 | | Etotal =-9376.319 grad(E)=45.630 E(BOND)=4673.837 E(ANGL)=2771.801 | | E(DIHE)=3088.412 E(IMPR)=271.515 E(VDW )=632.465 E(ELEC)=-20912.412 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=88.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2177.057 E(kin)=8822.029 temperature=502.996 | | Etotal =-10999.085 grad(E)=39.511 E(BOND)=3300.088 E(ANGL)=2593.858 | | E(DIHE)=2894.196 E(IMPR)=213.987 E(VDW )=577.046 E(ELEC)=-20698.888 | | E(HARM)=0.000 E(CDIH)=14.248 E(NCS )=0.000 E(NOE )=106.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1833.357 E(kin)=8957.196 temperature=510.703 | | Etotal =-10790.552 grad(E)=39.974 E(BOND)=3418.463 E(ANGL)=2587.635 | | E(DIHE)=2938.032 E(IMPR)=239.948 E(VDW )=648.108 E(ELEC)=-20745.306 | | E(HARM)=0.000 E(CDIH)=19.497 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 50 steps ----------------------- | E(kin)+E(total)=371.943 E(kin)=300.425 temperature=17.129 | | Etotal =229.920 grad(E)=1.192 E(BOND)=179.208 E(ANGL)=83.066 | | E(DIHE)=45.484 E(IMPR)=18.067 E(VDW )=38.908 E(ELEC)=60.375 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=9.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2148.299 E(kin)=8830.554 temperature=503.483 | | Etotal =-10978.853 grad(E)=39.243 E(BOND)=3303.756 E(ANGL)=2529.069 | | E(DIHE)=2879.175 E(IMPR)=230.837 E(VDW )=580.612 E(ELEC)=-20598.993 | | E(HARM)=0.000 E(CDIH)=15.265 E(NCS )=0.000 E(NOE )=81.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2191.395 E(kin)=8765.973 temperature=499.800 | | Etotal =-10957.368 grad(E)=39.520 E(BOND)=3348.576 E(ANGL)=2523.468 | | E(DIHE)=2896.145 E(IMPR)=223.309 E(VDW )=605.829 E(ELEC)=-20678.592 | | E(HARM)=0.000 E(CDIH)=22.475 E(NCS )=0.000 E(NOE )=101.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.237 E(kin)=101.983 temperature=5.815 | | Etotal =109.700 grad(E)=0.401 E(BOND)=80.785 E(ANGL)=40.036 | | E(DIHE)=10.566 E(IMPR)=8.365 E(VDW )=20.517 E(ELEC)=62.021 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=9.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2012.376 E(kin)=8861.584 temperature=505.252 | | Etotal =-10873.960 grad(E)=39.747 E(BOND)=3383.519 E(ANGL)=2555.552 | | E(DIHE)=2917.088 E(IMPR)=231.628 E(VDW )=626.968 E(ELEC)=-20711.949 | | E(HARM)=0.000 E(CDIH)=20.986 E(NCS )=0.000 E(NOE )=102.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=320.286 E(kin)=243.864 temperature=13.904 | | Etotal =198.508 grad(E)=0.918 E(BOND)=143.325 E(ANGL)=72.669 | | E(DIHE)=39.101 E(IMPR)=16.353 E(VDW )=37.607 E(ELEC)=69.704 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=9.404 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2163.858 E(kin)=8867.865 temperature=505.610 | | Etotal =-11031.723 grad(E)=39.237 E(BOND)=3244.772 E(ANGL)=2516.912 | | E(DIHE)=2897.684 E(IMPR)=215.122 E(VDW )=642.077 E(ELEC)=-20674.846 | | E(HARM)=0.000 E(CDIH)=18.214 E(NCS )=0.000 E(NOE )=108.343 | | 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)=-2169.026 E(kin)=8773.374 temperature=500.222 | | Etotal =-10942.400 grad(E)=39.491 E(BOND)=3339.331 E(ANGL)=2535.769 | | E(DIHE)=2878.045 E(IMPR)=217.560 E(VDW )=571.545 E(ELEC)=-20606.676 | | E(HARM)=0.000 E(CDIH)=20.133 E(NCS )=0.000 E(NOE )=101.892 | | 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)=18.104 E(kin)=91.747 temperature=5.231 | | Etotal =89.216 grad(E)=0.411 E(BOND)=85.648 E(ANGL)=40.458 | | E(DIHE)=12.985 E(IMPR)=6.390 E(VDW )=41.171 E(ELEC)=50.065 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=8.314 | | 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)=-2064.593 E(kin)=8832.181 temperature=503.575 | | Etotal =-10896.774 grad(E)=39.661 E(BOND)=3368.790 E(ANGL)=2548.958 | | E(DIHE)=2904.074 E(IMPR)=226.939 E(VDW )=608.494 E(ELEC)=-20676.858 | | E(HARM)=0.000 E(CDIH)=20.702 E(NCS )=0.000 E(NOE )=102.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=271.939 E(kin)=210.194 temperature=11.984 | | Etotal =173.102 grad(E)=0.795 E(BOND)=128.739 E(ANGL)=64.445 | | E(DIHE)=37.606 E(IMPR)=15.358 E(VDW )=46.802 E(ELEC)=80.854 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=9.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2155.484 E(kin)=8843.455 temperature=504.218 | | Etotal =-10998.939 grad(E)=39.025 E(BOND)=3278.366 E(ANGL)=2470.441 | | E(DIHE)=2869.335 E(IMPR)=220.936 E(VDW )=709.919 E(ELEC)=-20666.709 | | E(HARM)=0.000 E(CDIH)=25.970 E(NCS )=0.000 E(NOE )=92.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2158.909 E(kin)=8767.396 temperature=499.882 | | Etotal =-10926.304 grad(E)=39.386 E(BOND)=3329.563 E(ANGL)=2556.596 | | E(DIHE)=2887.636 E(IMPR)=223.182 E(VDW )=693.439 E(ELEC)=-20738.964 | | E(HARM)=0.000 E(CDIH)=22.607 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)=35.148 E(kin)=66.343 temperature=3.783 | | Etotal =70.294 grad(E)=0.275 E(BOND)=72.100 E(ANGL)=38.616 | | E(DIHE)=11.529 E(IMPR)=9.806 E(VDW )=29.427 E(ELEC)=39.407 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=5.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2088.172 E(kin)=8815.985 temperature=502.652 | | Etotal =-10904.156 grad(E)=39.593 E(BOND)=3358.983 E(ANGL)=2550.867 | | E(DIHE)=2899.964 E(IMPR)=225.999 E(VDW )=629.730 E(ELEC)=-20692.384 | | E(HARM)=0.000 E(CDIH)=21.178 E(NCS )=0.000 E(NOE )=101.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=239.667 E(kin)=187.145 temperature=10.670 | | Etotal =154.506 grad(E)=0.712 E(BOND)=118.399 E(ANGL)=59.149 | | E(DIHE)=33.831 E(IMPR)=14.268 E(VDW )=56.677 E(ELEC)=77.553 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=8.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.07077 -0.00230 -0.05370 ang. mom. [amu A/ps] :-321331.19318-168744.91865 149246.20164 kin. ener. [Kcal/mol] : 2.77633 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2595.426 E(kin)=8322.773 temperature=474.531 | | Etotal =-10918.199 grad(E)=38.366 E(BOND)=3208.091 E(ANGL)=2533.082 | | E(DIHE)=2869.335 E(IMPR)=309.310 E(VDW )=709.919 E(ELEC)=-20666.709 | | E(HARM)=0.000 E(CDIH)=25.970 E(NCS )=0.000 E(NOE )=92.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2935.136 E(kin)=8329.072 temperature=474.890 | | Etotal =-11264.208 grad(E)=36.403 E(BOND)=2850.242 E(ANGL)=2308.975 | | E(DIHE)=2872.861 E(IMPR)=258.007 E(VDW )=574.025 E(ELEC)=-20277.037 | | E(HARM)=0.000 E(CDIH)=26.586 E(NCS )=0.000 E(NOE )=122.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2916.577 E(kin)=8368.795 temperature=477.155 | | Etotal =-11285.372 grad(E)=36.480 E(BOND)=2932.700 E(ANGL)=2370.880 | | E(DIHE)=2880.790 E(IMPR)=260.076 E(VDW )=632.647 E(ELEC)=-20488.549 | | E(HARM)=0.000 E(CDIH)=20.964 E(NCS )=0.000 E(NOE )=105.119 | | 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)=82.142 E(kin)=116.247 temperature=6.628 | | Etotal =81.856 grad(E)=0.400 E(BOND)=67.375 E(ANGL)=40.630 | | E(DIHE)=10.521 E(IMPR)=11.560 E(VDW )=52.514 E(ELEC)=108.809 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=7.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2854.100 E(kin)=8296.139 temperature=473.012 | | Etotal =-11150.239 grad(E)=36.419 E(BOND)=2918.946 E(ANGL)=2335.579 | | E(DIHE)=2890.561 E(IMPR)=274.511 E(VDW )=485.530 E(ELEC)=-20175.554 | | E(HARM)=0.000 E(CDIH)=22.489 E(NCS )=0.000 E(NOE )=97.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2895.258 E(kin)=8320.005 temperature=474.373 | | Etotal =-11215.263 grad(E)=36.524 E(BOND)=2932.795 E(ANGL)=2357.964 | | E(DIHE)=2870.828 E(IMPR)=258.633 E(VDW )=608.610 E(ELEC)=-20363.647 | | E(HARM)=0.000 E(CDIH)=19.612 E(NCS )=0.000 E(NOE )=99.943 | | 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)=24.540 E(kin)=36.128 temperature=2.060 | | Etotal =43.374 grad(E)=0.147 E(BOND)=49.857 E(ANGL)=35.960 | | E(DIHE)=11.332 E(IMPR)=8.097 E(VDW )=47.813 E(ELEC)=68.126 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=6.306 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2905.918 E(kin)=8344.400 temperature=475.764 | | Etotal =-11250.317 grad(E)=36.502 E(BOND)=2932.747 E(ANGL)=2364.422 | | E(DIHE)=2875.809 E(IMPR)=259.355 E(VDW )=620.629 E(ELEC)=-20426.098 | | E(HARM)=0.000 E(CDIH)=20.288 E(NCS )=0.000 E(NOE )=102.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=61.550 E(kin)=89.467 temperature=5.101 | | Etotal =74.295 grad(E)=0.302 E(BOND)=59.267 E(ANGL)=38.905 | | E(DIHE)=12.015 E(IMPR)=10.006 E(VDW )=51.637 E(ELEC)=110.183 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=7.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2912.584 E(kin)=8300.859 temperature=473.281 | | Etotal =-11213.442 grad(E)=36.903 E(BOND)=2885.355 E(ANGL)=2409.452 | | E(DIHE)=2875.151 E(IMPR)=244.274 E(VDW )=463.077 E(ELEC)=-20213.757 | | E(HARM)=0.000 E(CDIH)=19.231 E(NCS )=0.000 E(NOE )=103.775 | | 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)=-2853.933 E(kin)=8340.537 temperature=475.544 | | Etotal =-11194.469 grad(E)=36.546 E(BOND)=2931.637 E(ANGL)=2348.864 | | E(DIHE)=2874.500 E(IMPR)=258.815 E(VDW )=514.450 E(ELEC)=-20241.975 | | E(HARM)=0.000 E(CDIH)=18.689 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)=30.782 E(kin)=42.858 temperature=2.444 | | Etotal =56.708 grad(E)=0.275 E(BOND)=43.253 E(ANGL)=38.429 | | E(DIHE)=11.999 E(IMPR)=7.149 E(VDW )=51.203 E(ELEC)=49.895 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=9.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2888.589 E(kin)=8343.112 temperature=475.691 | | Etotal =-11231.701 grad(E)=36.517 E(BOND)=2932.377 E(ANGL)=2359.236 | | E(DIHE)=2875.373 E(IMPR)=259.175 E(VDW )=585.236 E(ELEC)=-20364.724 | | E(HARM)=0.000 E(CDIH)=19.755 E(NCS )=0.000 E(NOE )=101.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=58.669 E(kin)=77.148 temperature=4.399 | | Etotal =73.789 grad(E)=0.294 E(BOND)=54.457 E(ANGL)=39.435 | | E(DIHE)=12.026 E(IMPR)=9.156 E(VDW )=71.811 E(ELEC)=128.285 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=8.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2869.065 E(kin)=8309.008 temperature=473.746 | | Etotal =-11178.074 grad(E)=36.595 E(BOND)=2890.334 E(ANGL)=2401.493 | | E(DIHE)=2914.997 E(IMPR)=277.195 E(VDW )=527.999 E(ELEC)=-20307.893 | | E(HARM)=0.000 E(CDIH)=23.370 E(NCS )=0.000 E(NOE )=94.432 | | 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)=-2912.709 E(kin)=8325.269 temperature=474.673 | | Etotal =-11237.979 grad(E)=36.420 E(BOND)=2913.173 E(ANGL)=2419.818 | | E(DIHE)=2884.294 E(IMPR)=258.988 E(VDW )=473.421 E(ELEC)=-20311.282 | | E(HARM)=0.000 E(CDIH)=20.340 E(NCS )=0.000 E(NOE )=103.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.265 E(kin)=48.042 temperature=2.739 | | Etotal =62.820 grad(E)=0.232 E(BOND)=58.183 E(ANGL)=45.285 | | E(DIHE)=23.182 E(IMPR)=12.273 E(VDW )=22.566 E(ELEC)=39.733 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=6.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2894.619 E(kin)=8338.651 temperature=475.436 | | Etotal =-11233.271 grad(E)=36.492 E(BOND)=2927.576 E(ANGL)=2374.381 | | E(DIHE)=2877.603 E(IMPR)=259.128 E(VDW )=557.282 E(ELEC)=-20351.363 | | E(HARM)=0.000 E(CDIH)=19.901 E(NCS )=0.000 E(NOE )=102.220 | | 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 200 steps ----------------------- | E(kin)+E(total)=55.641 E(kin)=71.418 temperature=4.072 | | Etotal =71.257 grad(E)=0.283 E(BOND)=56.033 E(ANGL)=48.654 | | E(DIHE)=16.054 E(IMPR)=10.027 E(VDW )=79.619 E(ELEC)=115.208 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=7.752 | | 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] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : -0.03206 0.01683 0.04789 ang. mom. [amu A/ps] : 44651.62166 37016.50706-256457.50889 kin. ener. [Kcal/mol] : 1.26706 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3142.261 E(kin)=7919.893 temperature=451.560 | | Etotal =-11062.153 grad(E)=36.126 E(BOND)=2831.697 E(ANGL)=2465.173 | | E(DIHE)=2914.997 E(IMPR)=388.073 E(VDW )=527.999 E(ELEC)=-20307.893 | | E(HARM)=0.000 E(CDIH)=23.370 E(NCS )=0.000 E(NOE )=94.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3683.689 E(kin)=7896.390 temperature=450.220 | | Etotal =-11580.079 grad(E)=34.643 E(BOND)=2605.871 E(ANGL)=2330.312 | | E(DIHE)=2869.147 E(IMPR)=301.467 E(VDW )=441.282 E(ELEC)=-20261.656 | | E(HARM)=0.000 E(CDIH)=26.079 E(NCS )=0.000 E(NOE )=107.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3528.162 E(kin)=7956.627 temperature=453.655 | | Etotal =-11484.789 grad(E)=34.645 E(BOND)=2692.743 E(ANGL)=2299.162 | | E(DIHE)=2883.288 E(IMPR)=316.313 E(VDW )=464.119 E(ELEC)=-20262.404 | | E(HARM)=0.000 E(CDIH)=20.794 E(NCS )=0.000 E(NOE )=101.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.305 E(kin)=70.024 temperature=3.993 | | Etotal =100.332 grad(E)=0.339 E(BOND)=51.276 E(ANGL)=40.446 | | E(DIHE)=13.050 E(IMPR)=20.554 E(VDW )=34.963 E(ELEC)=43.156 | | E(HARM)=0.000 E(CDIH)=5.127 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 | ------------------------------------------------------------------------------- NBONDS: found 727221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3675.508 E(kin)=7903.310 temperature=450.615 | | Etotal =-11578.818 grad(E)=34.435 E(BOND)=2618.295 E(ANGL)=2278.287 | | E(DIHE)=2887.051 E(IMPR)=287.734 E(VDW )=522.051 E(ELEC)=-20284.355 | | E(HARM)=0.000 E(CDIH)=15.260 E(NCS )=0.000 E(NOE )=96.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3718.118 E(kin)=7890.965 temperature=449.911 | | Etotal =-11609.083 grad(E)=34.438 E(BOND)=2663.849 E(ANGL)=2251.775 | | E(DIHE)=2889.297 E(IMPR)=290.807 E(VDW )=484.384 E(ELEC)=-20303.515 | | E(HARM)=0.000 E(CDIH)=17.619 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.475 E(kin)=49.261 temperature=2.809 | | Etotal =53.351 grad(E)=0.252 E(BOND)=49.971 E(ANGL)=47.036 | | E(DIHE)=11.373 E(IMPR)=8.886 E(VDW )=23.086 E(ELEC)=44.968 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=13.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3623.140 E(kin)=7923.796 temperature=451.783 | | Etotal =-11546.936 grad(E)=34.541 E(BOND)=2678.296 E(ANGL)=2275.469 | | E(DIHE)=2886.293 E(IMPR)=303.560 E(VDW )=474.252 E(ELEC)=-20282.959 | | E(HARM)=0.000 E(CDIH)=19.207 E(NCS )=0.000 E(NOE )=98.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.938 E(kin)=68.869 temperature=3.927 | | Etotal =101.581 grad(E)=0.316 E(BOND)=52.649 E(ANGL)=49.855 | | E(DIHE)=12.603 E(IMPR)=20.331 E(VDW )=31.311 E(ELEC)=48.630 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=10.052 | | 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 728892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3767.395 E(kin)=7942.748 temperature=452.863 | | Etotal =-11710.144 grad(E)=34.094 E(BOND)=2611.211 E(ANGL)=2194.009 | | E(DIHE)=2879.873 E(IMPR)=276.960 E(VDW )=509.893 E(ELEC)=-20273.087 | | E(HARM)=0.000 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=79.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3719.475 E(kin)=7903.923 temperature=450.650 | | Etotal =-11623.398 grad(E)=34.451 E(BOND)=2675.820 E(ANGL)=2237.778 | | E(DIHE)=2879.858 E(IMPR)=280.927 E(VDW )=556.767 E(ELEC)=-20370.032 | | E(HARM)=0.000 E(CDIH)=16.995 E(NCS )=0.000 E(NOE )=98.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.798 E(kin)=47.186 temperature=2.690 | | Etotal =67.869 grad(E)=0.284 E(BOND)=46.706 E(ANGL)=30.694 | | E(DIHE)=5.981 E(IMPR)=12.174 E(VDW )=35.211 E(ELEC)=50.109 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=12.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3655.251 E(kin)=7917.172 temperature=451.405 | | Etotal =-11572.423 grad(E)=34.511 E(BOND)=2677.471 E(ANGL)=2262.905 | | E(DIHE)=2884.148 E(IMPR)=296.016 E(VDW )=501.757 E(ELEC)=-20311.984 | | E(HARM)=0.000 E(CDIH)=18.469 E(NCS )=0.000 E(NOE )=98.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.531 E(kin)=63.181 temperature=3.602 | | Etotal =98.558 grad(E)=0.309 E(BOND)=50.759 E(ANGL)=47.820 | | E(DIHE)=11.270 E(IMPR)=20.948 E(VDW )=50.793 E(ELEC)=64.018 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=10.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3824.122 E(kin)=7897.118 temperature=450.262 | | Etotal =-11721.240 grad(E)=34.071 E(BOND)=2600.384 E(ANGL)=2208.967 | | E(DIHE)=2896.427 E(IMPR)=271.256 E(VDW )=547.894 E(ELEC)=-20350.269 | | E(HARM)=0.000 E(CDIH)=13.656 E(NCS )=0.000 E(NOE )=90.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3763.426 E(kin)=7898.570 temperature=450.345 | | Etotal =-11661.996 grad(E)=34.419 E(BOND)=2663.065 E(ANGL)=2237.501 | | E(DIHE)=2896.537 E(IMPR)=276.718 E(VDW )=519.763 E(ELEC)=-20369.429 | | E(HARM)=0.000 E(CDIH)=16.603 E(NCS )=0.000 E(NOE )=97.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.108 E(kin)=45.209 temperature=2.578 | | Etotal =65.619 grad(E)=0.183 E(BOND)=50.513 E(ANGL)=32.271 | | E(DIHE)=7.958 E(IMPR)=9.602 E(VDW )=23.537 E(ELEC)=54.271 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=10.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3682.295 E(kin)=7912.521 temperature=451.140 | | Etotal =-11594.817 grad(E)=34.488 E(BOND)=2673.869 E(ANGL)=2256.554 | | E(DIHE)=2887.245 E(IMPR)=291.191 E(VDW )=506.258 E(ELEC)=-20326.345 | | E(HARM)=0.000 E(CDIH)=18.003 E(NCS )=0.000 E(NOE )=98.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.794 E(kin)=59.747 temperature=3.407 | | Etotal =99.328 grad(E)=0.285 E(BOND)=51.080 E(ANGL)=45.787 | | E(DIHE)=11.827 E(IMPR)=20.542 E(VDW )=46.198 E(ELEC)=66.549 | | E(HARM)=0.000 E(CDIH)=5.095 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.01671 -0.03431 0.00597 ang. mom. [amu A/ps] : -13516.55622-189974.65703-177641.25581 kin. ener. [Kcal/mol] : 0.52463 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3974.926 E(kin)=7631.426 temperature=435.113 | | Etotal =-11606.352 grad(E)=33.731 E(BOND)=2550.990 E(ANGL)=2264.746 | | E(DIHE)=2896.427 E(IMPR)=379.759 E(VDW )=547.894 E(ELEC)=-20350.269 | | E(HARM)=0.000 E(CDIH)=13.656 E(NCS )=0.000 E(NOE )=90.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 731622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4583.559 E(kin)=7502.921 temperature=427.786 | | Etotal =-12086.480 grad(E)=32.829 E(BOND)=2474.344 E(ANGL)=2072.090 | | E(DIHE)=2877.759 E(IMPR)=297.398 E(VDW )=588.732 E(ELEC)=-20499.216 | | E(HARM)=0.000 E(CDIH)=16.053 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)=-4391.618 E(kin)=7526.031 temperature=429.104 | | Etotal =-11917.649 grad(E)=33.014 E(BOND)=2525.046 E(ANGL)=2108.222 | | E(DIHE)=2878.326 E(IMPR)=325.781 E(VDW )=554.143 E(ELEC)=-20421.323 | | E(HARM)=0.000 E(CDIH)=14.811 E(NCS )=0.000 E(NOE )=97.344 | | 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)=152.298 E(kin)=64.879 temperature=3.699 | | Etotal =109.121 grad(E)=0.199 E(BOND)=52.972 E(ANGL)=41.666 | | E(DIHE)=8.628 E(IMPR)=14.622 E(VDW )=24.470 E(ELEC)=68.704 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=7.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4690.320 E(kin)=7399.550 temperature=421.892 | | Etotal =-12089.870 grad(E)=32.717 E(BOND)=2495.275 E(ANGL)=2170.040 | | E(DIHE)=2875.418 E(IMPR)=325.737 E(VDW )=557.366 E(ELEC)=-20612.062 | | E(HARM)=0.000 E(CDIH)=14.014 E(NCS )=0.000 E(NOE )=84.343 | | 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)=-4683.495 E(kin)=7463.508 temperature=425.539 | | Etotal =-12147.003 grad(E)=32.727 E(BOND)=2495.911 E(ANGL)=2065.251 | | E(DIHE)=2871.261 E(IMPR)=317.396 E(VDW )=516.547 E(ELEC)=-20522.280 | | E(HARM)=0.000 E(CDIH)=17.131 E(NCS )=0.000 E(NOE )=91.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.059 E(kin)=41.659 temperature=2.375 | | Etotal =52.477 grad(E)=0.170 E(BOND)=42.195 E(ANGL)=40.154 | | E(DIHE)=6.220 E(IMPR)=12.542 E(VDW )=43.851 E(ELEC)=44.957 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4537.557 E(kin)=7494.770 temperature=427.322 | | Etotal =-12032.326 grad(E)=32.870 E(BOND)=2510.478 E(ANGL)=2086.737 | | E(DIHE)=2874.793 E(IMPR)=321.589 E(VDW )=535.345 E(ELEC)=-20471.801 | | E(HARM)=0.000 E(CDIH)=15.971 E(NCS )=0.000 E(NOE )=94.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.398 E(kin)=62.847 temperature=3.583 | | Etotal =143.113 grad(E)=0.234 E(BOND)=50.054 E(ANGL)=46.215 | | E(DIHE)=8.309 E(IMPR)=14.252 E(VDW )=40.177 E(ELEC)=76.934 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=7.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4633.864 E(kin)=7487.946 temperature=426.932 | | Etotal =-12121.811 grad(E)=32.848 E(BOND)=2534.424 E(ANGL)=2052.243 | | E(DIHE)=2861.444 E(IMPR)=300.299 E(VDW )=587.444 E(ELEC)=-20575.671 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=107.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4646.368 E(kin)=7450.456 temperature=424.795 | | Etotal =-12096.825 grad(E)=32.722 E(BOND)=2502.403 E(ANGL)=2095.289 | | E(DIHE)=2882.568 E(IMPR)=308.254 E(VDW )=603.799 E(ELEC)=-20605.949 | | E(HARM)=0.000 E(CDIH)=15.330 E(NCS )=0.000 E(NOE )=101.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.788 E(kin)=42.042 temperature=2.397 | | Etotal =43.506 grad(E)=0.229 E(BOND)=48.195 E(ANGL)=31.666 | | E(DIHE)=8.448 E(IMPR)=11.313 E(VDW )=26.734 E(ELEC)=41.562 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=9.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4573.827 E(kin)=7479.999 temperature=426.479 | | Etotal =-12053.826 grad(E)=32.821 E(BOND)=2507.786 E(ANGL)=2089.587 | | E(DIHE)=2877.385 E(IMPR)=317.144 E(VDW )=558.163 E(ELEC)=-20516.517 | | E(HARM)=0.000 E(CDIH)=15.757 E(NCS )=0.000 E(NOE )=96.869 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.468 E(kin)=60.487 temperature=3.449 | | Etotal =123.327 grad(E)=0.242 E(BOND)=49.589 E(ANGL)=42.123 | | E(DIHE)=9.124 E(IMPR)=14.751 E(VDW )=48.535 E(ELEC)=92.307 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=8.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4737.065 E(kin)=7502.584 temperature=427.767 | | Etotal =-12239.649 grad(E)=32.925 E(BOND)=2493.652 E(ANGL)=2086.101 | | E(DIHE)=2855.413 E(IMPR)=338.743 E(VDW )=506.053 E(ELEC)=-20640.162 | | E(HARM)=0.000 E(CDIH)=11.248 E(NCS )=0.000 E(NOE )=109.302 | | 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)=-4681.406 E(kin)=7468.363 temperature=425.816 | | Etotal =-12149.769 grad(E)=32.629 E(BOND)=2484.822 E(ANGL)=2086.456 | | E(DIHE)=2866.939 E(IMPR)=312.374 E(VDW )=550.404 E(ELEC)=-20567.312 | | E(HARM)=0.000 E(CDIH)=15.450 E(NCS )=0.000 E(NOE )=101.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.662 E(kin)=46.980 temperature=2.679 | | Etotal =52.912 grad(E)=0.271 E(BOND)=40.768 E(ANGL)=40.676 | | E(DIHE)=8.536 E(IMPR)=12.743 E(VDW )=19.867 E(ELEC)=47.383 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=4.817 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4600.722 E(kin)=7477.090 temperature=426.313 | | Etotal =-12077.812 grad(E)=32.773 E(BOND)=2502.045 E(ANGL)=2088.805 | | E(DIHE)=2874.773 E(IMPR)=315.951 E(VDW )=556.223 E(ELEC)=-20529.216 | | E(HARM)=0.000 E(CDIH)=15.680 E(NCS )=0.000 E(NOE )=97.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.016 E(kin)=57.630 temperature=3.286 | | Etotal =117.614 grad(E)=0.263 E(BOND)=48.566 E(ANGL)=41.788 | | E(DIHE)=10.055 E(IMPR)=14.424 E(VDW )=43.321 E(ELEC)=86.230 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=7.996 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : -0.01108 -0.02821 -0.00064 ang. mom. [amu A/ps] : 16097.14163 46140.41319 -71903.70467 kin. ener. [Kcal/mol] : 0.32315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5198.255 E(kin)=6888.463 temperature=392.752 | | Etotal =-12086.718 grad(E)=32.727 E(BOND)=2452.156 E(ANGL)=2145.031 | | E(DIHE)=2855.413 E(IMPR)=474.240 E(VDW )=506.053 E(ELEC)=-20640.162 | | E(HARM)=0.000 E(CDIH)=11.248 E(NCS )=0.000 E(NOE )=109.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5507.872 E(kin)=7034.994 temperature=401.107 | | Etotal =-12542.867 grad(E)=31.740 E(BOND)=2336.795 E(ANGL)=1945.158 | | E(DIHE)=2881.498 E(IMPR)=307.110 E(VDW )=582.115 E(ELEC)=-20722.835 | | E(HARM)=0.000 E(CDIH)=17.204 E(NCS )=0.000 E(NOE )=110.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5399.943 E(kin)=7055.293 temperature=402.264 | | Etotal =-12455.237 grad(E)=31.759 E(BOND)=2392.268 E(ANGL)=1952.185 | | E(DIHE)=2867.331 E(IMPR)=342.375 E(VDW )=534.447 E(ELEC)=-20652.211 | | E(HARM)=0.000 E(CDIH)=12.435 E(NCS )=0.000 E(NOE )=95.935 | | 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)=115.476 E(kin)=60.480 temperature=3.448 | | Etotal =112.233 grad(E)=0.415 E(BOND)=41.860 E(ANGL)=58.809 | | E(DIHE)=7.763 E(IMPR)=42.972 E(VDW )=47.777 E(ELEC)=58.899 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=7.554 | | 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 733467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5616.895 E(kin)=7093.609 temperature=404.449 | | Etotal =-12710.504 grad(E)=31.122 E(BOND)=2336.400 E(ANGL)=1861.369 | | E(DIHE)=2895.826 E(IMPR)=311.385 E(VDW )=697.878 E(ELEC)=-20927.879 | | E(HARM)=0.000 E(CDIH)=14.203 E(NCS )=0.000 E(NOE )=100.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5566.231 E(kin)=7029.535 temperature=400.796 | | Etotal =-12595.767 grad(E)=31.567 E(BOND)=2379.065 E(ANGL)=1911.292 | | E(DIHE)=2892.400 E(IMPR)=307.524 E(VDW )=637.586 E(ELEC)=-20837.583 | | E(HARM)=0.000 E(CDIH)=14.656 E(NCS )=0.000 E(NOE )=99.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.132 E(kin)=49.355 temperature=2.814 | | Etotal =55.668 grad(E)=0.386 E(BOND)=35.584 E(ANGL)=41.436 | | E(DIHE)=6.760 E(IMPR)=10.112 E(VDW )=62.815 E(ELEC)=91.473 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=9.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5483.087 E(kin)=7042.414 temperature=401.530 | | Etotal =-12525.502 grad(E)=31.663 E(BOND)=2385.667 E(ANGL)=1931.738 | | E(DIHE)=2879.865 E(IMPR)=324.949 E(VDW )=586.017 E(ELEC)=-20744.897 | | E(HARM)=0.000 E(CDIH)=13.545 E(NCS )=0.000 E(NOE )=97.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.677 E(kin)=56.681 temperature=3.232 | | Etotal =113.070 grad(E)=0.412 E(BOND)=39.406 E(ANGL)=54.825 | | E(DIHE)=14.495 E(IMPR)=35.750 E(VDW )=75.984 E(ELEC)=120.453 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=8.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5744.333 E(kin)=7073.234 temperature=403.287 | | Etotal =-12817.567 grad(E)=30.988 E(BOND)=2279.658 E(ANGL)=1907.322 | | E(DIHE)=2861.798 E(IMPR)=318.084 E(VDW )=722.354 E(ELEC)=-21029.406 | | E(HARM)=0.000 E(CDIH)=16.496 E(NCS )=0.000 E(NOE )=106.127 | | 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)=-5719.140 E(kin)=7030.000 temperature=400.822 | | Etotal =-12749.140 grad(E)=31.431 E(BOND)=2366.956 E(ANGL)=1916.019 | | E(DIHE)=2868.570 E(IMPR)=311.371 E(VDW )=704.039 E(ELEC)=-21024.518 | | E(HARM)=0.000 E(CDIH)=14.027 E(NCS )=0.000 E(NOE )=94.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.295 E(kin)=44.806 temperature=2.555 | | Etotal =54.451 grad(E)=0.296 E(BOND)=36.902 E(ANGL)=35.599 | | E(DIHE)=16.535 E(IMPR)=9.038 E(VDW )=23.586 E(ELEC)=38.460 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=3.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5561.771 E(kin)=7038.276 temperature=401.294 | | Etotal =-12600.048 grad(E)=31.586 E(BOND)=2379.430 E(ANGL)=1926.498 | | E(DIHE)=2876.100 E(IMPR)=320.423 E(VDW )=625.357 E(ELEC)=-20838.104 | | E(HARM)=0.000 E(CDIH)=13.706 E(NCS )=0.000 E(NOE )=96.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.428 E(kin)=53.341 temperature=3.041 | | Etotal =143.617 grad(E)=0.393 E(BOND)=39.584 E(ANGL)=49.812 | | E(DIHE)=16.111 E(IMPR)=30.335 E(VDW )=84.438 E(ELEC)=165.954 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=7.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5699.766 E(kin)=7027.071 temperature=400.655 | | Etotal =-12726.837 grad(E)=31.368 E(BOND)=2338.627 E(ANGL)=1859.147 | | E(DIHE)=2886.810 E(IMPR)=282.237 E(VDW )=697.857 E(ELEC)=-20900.635 | | E(HARM)=0.000 E(CDIH)=12.015 E(NCS )=0.000 E(NOE )=97.105 | | 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)=-5771.048 E(kin)=7010.395 temperature=399.704 | | Etotal =-12781.442 grad(E)=31.320 E(BOND)=2356.354 E(ANGL)=1909.115 | | E(DIHE)=2866.627 E(IMPR)=311.149 E(VDW )=707.888 E(ELEC)=-21051.634 | | E(HARM)=0.000 E(CDIH)=14.669 E(NCS )=0.000 E(NOE )=104.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.525 E(kin)=37.980 temperature=2.165 | | Etotal =50.379 grad(E)=0.224 E(BOND)=33.579 E(ANGL)=32.990 | | E(DIHE)=11.154 E(IMPR)=14.847 E(VDW )=10.880 E(ELEC)=70.943 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=9.462 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5614.091 E(kin)=7031.306 temperature=400.897 | | Etotal =-12645.396 grad(E)=31.519 E(BOND)=2373.661 E(ANGL)=1922.153 | | E(DIHE)=2873.732 E(IMPR)=318.105 E(VDW )=645.990 E(ELEC)=-20891.487 | | E(HARM)=0.000 E(CDIH)=13.947 E(NCS )=0.000 E(NOE )=98.504 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.580 E(kin)=51.384 temperature=2.930 | | Etotal =149.242 grad(E)=0.376 E(BOND)=39.458 E(ANGL)=46.794 | | E(DIHE)=15.576 E(IMPR)=27.594 E(VDW )=81.573 E(ELEC)=174.536 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=8.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.01646 0.06432 0.01161 ang. mom. [amu A/ps] : -20590.44872 -90722.35484 153151.83220 kin. ener. [Kcal/mol] : 1.59723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6097.151 E(kin)=6509.077 temperature=371.121 | | Etotal =-12606.228 grad(E)=31.190 E(BOND)=2297.225 E(ANGL)=1908.263 | | E(DIHE)=2886.810 E(IMPR)=395.132 E(VDW )=697.857 E(ELEC)=-20900.635 | | E(HARM)=0.000 E(CDIH)=12.015 E(NCS )=0.000 E(NOE )=97.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6532.549 E(kin)=6596.020 temperature=376.078 | | Etotal =-13128.568 grad(E)=30.484 E(BOND)=2210.972 E(ANGL)=1830.506 | | E(DIHE)=2863.426 E(IMPR)=316.354 E(VDW )=673.489 E(ELEC)=-21151.334 | | E(HARM)=0.000 E(CDIH)=18.545 E(NCS )=0.000 E(NOE )=109.473 | | 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)=-6346.936 E(kin)=6632.200 temperature=378.141 | | Etotal =-12979.136 grad(E)=30.525 E(BOND)=2290.734 E(ANGL)=1823.747 | | E(DIHE)=2867.438 E(IMPR)=316.621 E(VDW )=719.559 E(ELEC)=-21107.136 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=98.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.086 E(kin)=45.310 temperature=2.583 | | Etotal =140.770 grad(E)=0.332 E(BOND)=37.021 E(ANGL)=36.766 | | E(DIHE)=11.275 E(IMPR)=25.618 E(VDW )=26.648 E(ELEC)=109.637 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=6.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6623.448 E(kin)=6606.037 temperature=376.650 | | Etotal =-13229.485 grad(E)=30.117 E(BOND)=2229.478 E(ANGL)=1795.827 | | E(DIHE)=2873.226 E(IMPR)=356.282 E(VDW )=557.048 E(ELEC)=-21148.064 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=95.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6576.603 E(kin)=6588.006 temperature=375.622 | | Etotal =-13164.609 grad(E)=30.284 E(BOND)=2251.826 E(ANGL)=1777.417 | | E(DIHE)=2867.527 E(IMPR)=320.312 E(VDW )=626.845 E(ELEC)=-21121.028 | | E(HARM)=0.000 E(CDIH)=12.709 E(NCS )=0.000 E(NOE )=99.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.498 E(kin)=39.010 temperature=2.224 | | Etotal =42.825 grad(E)=0.281 E(BOND)=44.063 E(ANGL)=45.695 | | E(DIHE)=8.409 E(IMPR)=14.544 E(VDW )=33.015 E(ELEC)=37.493 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=7.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6461.770 E(kin)=6610.103 temperature=376.881 | | Etotal =-13071.873 grad(E)=30.404 E(BOND)=2271.280 E(ANGL)=1800.582 | | E(DIHE)=2867.483 E(IMPR)=318.466 E(VDW )=673.202 E(ELEC)=-21114.082 | | E(HARM)=0.000 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=98.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.269 E(kin)=47.704 temperature=2.720 | | Etotal =139.374 grad(E)=0.330 E(BOND)=45.105 E(ANGL)=47.502 | | E(DIHE)=9.946 E(IMPR)=20.912 E(VDW )=55.218 E(ELEC)=82.227 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=6.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6628.260 E(kin)=6621.834 temperature=377.550 | | Etotal =-13250.094 grad(E)=30.081 E(BOND)=2244.371 E(ANGL)=1778.183 | | E(DIHE)=2866.368 E(IMPR)=317.512 E(VDW )=765.753 E(ELEC)=-21347.529 | | E(HARM)=0.000 E(CDIH)=13.882 E(NCS )=0.000 E(NOE )=111.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6655.303 E(kin)=6577.771 temperature=375.038 | | Etotal =-13233.074 grad(E)=30.191 E(BOND)=2260.066 E(ANGL)=1787.310 | | E(DIHE)=2863.999 E(IMPR)=311.982 E(VDW )=666.193 E(ELEC)=-21231.409 | | E(HARM)=0.000 E(CDIH)=12.285 E(NCS )=0.000 E(NOE )=96.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.072 E(kin)=39.200 temperature=2.235 | | Etotal =43.312 grad(E)=0.214 E(BOND)=44.668 E(ANGL)=23.754 | | E(DIHE)=6.731 E(IMPR)=17.589 E(VDW )=64.428 E(ELEC)=55.739 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=9.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6526.281 E(kin)=6599.326 temperature=376.267 | | Etotal =-13125.606 grad(E)=30.333 E(BOND)=2267.542 E(ANGL)=1796.158 | | E(DIHE)=2866.321 E(IMPR)=316.305 E(VDW )=670.866 E(ELEC)=-21153.191 | | E(HARM)=0.000 E(CDIH)=12.276 E(NCS )=0.000 E(NOE )=98.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.469 E(kin)=47.556 temperature=2.711 | | Etotal =139.105 grad(E)=0.313 E(BOND)=45.270 E(ANGL)=41.612 | | E(DIHE)=9.152 E(IMPR)=20.100 E(VDW )=58.543 E(ELEC)=92.748 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=8.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6692.509 E(kin)=6562.515 temperature=374.168 | | Etotal =-13255.023 grad(E)=30.254 E(BOND)=2217.168 E(ANGL)=1757.644 | | E(DIHE)=2860.192 E(IMPR)=311.423 E(VDW )=715.321 E(ELEC)=-21239.909 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=106.733 | | 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)=-6701.114 E(kin)=6584.849 temperature=375.442 | | Etotal =-13285.963 grad(E)=30.098 E(BOND)=2259.118 E(ANGL)=1782.612 | | E(DIHE)=2859.349 E(IMPR)=302.536 E(VDW )=745.649 E(ELEC)=-21341.867 | | E(HARM)=0.000 E(CDIH)=12.865 E(NCS )=0.000 E(NOE )=93.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.982 E(kin)=42.290 temperature=2.411 | | Etotal =40.329 grad(E)=0.272 E(BOND)=45.575 E(ANGL)=32.985 | | E(DIHE)=5.428 E(IMPR)=10.901 E(VDW )=29.834 E(ELEC)=53.010 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=8.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6569.989 E(kin)=6595.707 temperature=376.061 | | Etotal =-13165.696 grad(E)=30.274 E(BOND)=2265.436 E(ANGL)=1792.771 | | E(DIHE)=2864.578 E(IMPR)=312.863 E(VDW )=689.561 E(ELEC)=-21200.360 | | E(HARM)=0.000 E(CDIH)=12.423 E(NCS )=0.000 E(NOE )=97.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.437 E(kin)=46.719 temperature=2.664 | | Etotal =140.501 grad(E)=0.320 E(BOND)=45.493 E(ANGL)=40.063 | | E(DIHE)=8.905 E(IMPR)=19.190 E(VDW )=61.980 E(ELEC)=117.596 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.01621 -0.01819 0.04360 ang. mom. [amu A/ps] :-136935.71137 261795.94360 -40237.25995 kin. ener. [Kcal/mol] : 0.87704 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6890.659 E(kin)=6229.423 temperature=355.177 | | Etotal =-13120.082 grad(E)=30.188 E(BOND)=2179.394 E(ANGL)=1805.791 | | E(DIHE)=2860.192 E(IMPR)=435.993 E(VDW )=715.321 E(ELEC)=-21239.909 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=106.733 | | 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 740229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7521.632 E(kin)=6123.413 temperature=349.132 | | Etotal =-13645.045 grad(E)=29.384 E(BOND)=2098.907 E(ANGL)=1711.041 | | E(DIHE)=2872.078 E(IMPR)=291.952 E(VDW )=710.289 E(ELEC)=-21434.071 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=97.563 | | 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)=-7308.179 E(kin)=6213.869 temperature=354.290 | | Etotal =-13522.048 grad(E)=29.477 E(BOND)=2176.537 E(ANGL)=1722.890 | | E(DIHE)=2858.390 E(IMPR)=324.443 E(VDW )=683.510 E(ELEC)=-21392.419 | | E(HARM)=0.000 E(CDIH)=12.427 E(NCS )=0.000 E(NOE )=92.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.612 E(kin)=54.368 temperature=3.100 | | Etotal =148.471 grad(E)=0.272 E(BOND)=46.486 E(ANGL)=39.455 | | E(DIHE)=7.042 E(IMPR)=27.606 E(VDW )=28.216 E(ELEC)=85.457 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=7.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7598.674 E(kin)=6155.989 temperature=350.990 | | Etotal =-13754.663 grad(E)=29.241 E(BOND)=2103.570 E(ANGL)=1681.980 | | E(DIHE)=2863.083 E(IMPR)=309.763 E(VDW )=660.179 E(ELEC)=-21482.210 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=95.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7545.996 E(kin)=6148.389 temperature=350.556 | | Etotal =-13694.386 grad(E)=29.232 E(BOND)=2154.455 E(ANGL)=1670.820 | | E(DIHE)=2867.255 E(IMPR)=307.788 E(VDW )=694.029 E(ELEC)=-21491.322 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=92.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.460 E(kin)=27.596 temperature=1.573 | | Etotal =38.353 grad(E)=0.167 E(BOND)=37.882 E(ANGL)=23.088 | | E(DIHE)=6.867 E(IMPR)=11.843 E(VDW )=27.746 E(ELEC)=34.022 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7427.088 E(kin)=6181.129 temperature=352.423 | | Etotal =-13608.217 grad(E)=29.355 E(BOND)=2165.496 E(ANGL)=1696.855 | | E(DIHE)=2862.822 E(IMPR)=316.115 E(VDW )=688.770 E(ELEC)=-21441.871 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=92.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.385 E(kin)=54.135 temperature=3.087 | | Etotal =138.501 grad(E)=0.257 E(BOND)=43.817 E(ANGL)=41.505 | | E(DIHE)=8.247 E(IMPR)=22.815 E(VDW )=28.472 E(ELEC)=81.704 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=7.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7608.284 E(kin)=6111.606 temperature=348.459 | | Etotal =-13719.890 grad(E)=29.412 E(BOND)=2108.950 E(ANGL)=1717.086 | | E(DIHE)=2836.143 E(IMPR)=291.149 E(VDW )=714.439 E(ELEC)=-21495.454 | | E(HARM)=0.000 E(CDIH)=14.564 E(NCS )=0.000 E(NOE )=93.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7626.326 E(kin)=6139.909 temperature=350.073 | | Etotal =-13766.235 grad(E)=29.141 E(BOND)=2145.849 E(ANGL)=1682.771 | | E(DIHE)=2844.272 E(IMPR)=298.159 E(VDW )=719.418 E(ELEC)=-21568.267 | | E(HARM)=0.000 E(CDIH)=12.068 E(NCS )=0.000 E(NOE )=99.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.835 E(kin)=30.193 temperature=1.721 | | Etotal =31.152 grad(E)=0.206 E(BOND)=36.290 E(ANGL)=23.766 | | E(DIHE)=7.631 E(IMPR)=13.472 E(VDW )=22.087 E(ELEC)=43.429 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=10.090 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7493.500 E(kin)=6167.389 temperature=351.640 | | Etotal =-13660.890 grad(E)=29.284 E(BOND)=2158.947 E(ANGL)=1692.161 | | E(DIHE)=2856.639 E(IMPR)=310.130 E(VDW )=698.986 E(ELEC)=-21484.003 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=94.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.152 E(kin)=51.334 temperature=2.927 | | Etotal =136.604 grad(E)=0.261 E(BOND)=42.482 E(ANGL)=37.160 | | E(DIHE)=11.884 E(IMPR)=21.890 E(VDW )=30.196 E(ELEC)=92.894 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=9.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7573.870 E(kin)=6163.772 temperature=351.433 | | Etotal =-13737.642 grad(E)=28.907 E(BOND)=2089.014 E(ANGL)=1668.505 | | E(DIHE)=2845.249 E(IMPR)=304.252 E(VDW )=738.052 E(ELEC)=-21498.961 | | E(HARM)=0.000 E(CDIH)=14.887 E(NCS )=0.000 E(NOE )=101.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7613.375 E(kin)=6133.987 temperature=349.735 | | Etotal =-13747.362 grad(E)=29.156 E(BOND)=2145.767 E(ANGL)=1687.411 | | E(DIHE)=2855.273 E(IMPR)=300.206 E(VDW )=725.116 E(ELEC)=-21562.752 | | E(HARM)=0.000 E(CDIH)=12.515 E(NCS )=0.000 E(NOE )=89.100 | | 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)=21.943 E(kin)=47.373 temperature=2.701 | | Etotal =53.787 grad(E)=0.375 E(BOND)=34.827 E(ANGL)=30.860 | | E(DIHE)=7.679 E(IMPR)=10.942 E(VDW )=27.100 E(ELEC)=32.855 | | E(HARM)=0.000 E(CDIH)=3.369 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 200 steps ----------------------------- | E(kin)+E(total)=-7523.469 E(kin)=6159.039 temperature=351.164 | | Etotal =-13682.508 grad(E)=29.252 E(BOND)=2155.652 E(ANGL)=1690.973 | | E(DIHE)=2856.298 E(IMPR)=307.649 E(VDW )=705.518 E(ELEC)=-21503.690 | | E(HARM)=0.000 E(CDIH)=11.692 E(NCS )=0.000 E(NOE )=93.401 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.879 E(kin)=52.408 temperature=2.988 | | Etotal =126.967 grad(E)=0.299 E(BOND)=41.101 E(ANGL)=35.748 | | E(DIHE)=11.000 E(IMPR)=20.193 E(VDW )=31.551 E(ELEC)=88.908 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=9.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00932 0.03874 -0.01272 ang. mom. [amu A/ps] : 225384.96429-121075.10295 235387.90818 kin. ener. [Kcal/mol] : 0.61511 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7860.083 E(kin)=5740.308 temperature=327.289 | | Etotal =-13600.391 grad(E)=28.943 E(BOND)=2056.661 E(ANGL)=1716.409 | | E(DIHE)=2845.249 E(IMPR)=425.952 E(VDW )=738.052 E(ELEC)=-21498.961 | | E(HARM)=0.000 E(CDIH)=14.887 E(NCS )=0.000 E(NOE )=101.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8437.622 E(kin)=5736.750 temperature=327.086 | | Etotal =-14174.372 grad(E)=28.125 E(BOND)=2074.282 E(ANGL)=1529.853 | | E(DIHE)=2867.845 E(IMPR)=292.891 E(VDW )=734.397 E(ELEC)=-21780.230 | | E(HARM)=0.000 E(CDIH)=8.963 E(NCS )=0.000 E(NOE )=97.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8275.557 E(kin)=5770.648 temperature=329.019 | | Etotal =-14046.206 grad(E)=28.355 E(BOND)=2057.904 E(ANGL)=1595.601 | | E(DIHE)=2868.959 E(IMPR)=318.789 E(VDW )=697.343 E(ELEC)=-21689.815 | | E(HARM)=0.000 E(CDIH)=10.495 E(NCS )=0.000 E(NOE )=94.518 | | 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)=186.588 E(kin)=72.114 temperature=4.112 | | Etotal =141.956 grad(E)=0.292 E(BOND)=38.818 E(ANGL)=45.108 | | E(DIHE)=6.851 E(IMPR)=22.459 E(VDW )=16.741 E(ELEC)=63.052 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=6.048 | | 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 741464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8549.215 E(kin)=5776.477 temperature=329.351 | | Etotal =-14325.691 grad(E)=27.711 E(BOND)=2025.242 E(ANGL)=1483.167 | | E(DIHE)=2876.981 E(IMPR)=302.865 E(VDW )=907.020 E(ELEC)=-22022.934 | | E(HARM)=0.000 E(CDIH)=15.651 E(NCS )=0.000 E(NOE )=86.318 | | 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)=-8551.484 E(kin)=5714.334 temperature=325.808 | | Etotal =-14265.817 grad(E)=27.985 E(BOND)=2040.717 E(ANGL)=1531.821 | | E(DIHE)=2863.496 E(IMPR)=295.673 E(VDW )=826.894 E(ELEC)=-21928.671 | | E(HARM)=0.000 E(CDIH)=10.612 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)=34.044 E(kin)=42.097 temperature=2.400 | | Etotal =33.113 grad(E)=0.185 E(BOND)=36.636 E(ANGL)=21.704 | | E(DIHE)=5.095 E(IMPR)=12.682 E(VDW )=74.622 E(ELEC)=75.801 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=6.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8413.520 E(kin)=5742.491 temperature=327.414 | | Etotal =-14156.011 grad(E)=28.170 E(BOND)=2049.311 E(ANGL)=1563.711 | | E(DIHE)=2866.227 E(IMPR)=307.231 E(VDW )=762.118 E(ELEC)=-21809.243 | | E(HARM)=0.000 E(CDIH)=10.554 E(NCS )=0.000 E(NOE )=94.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.408 E(kin)=65.415 temperature=3.730 | | Etotal =150.603 grad(E)=0.306 E(BOND)=38.709 E(ANGL)=47.643 | | E(DIHE)=6.627 E(IMPR)=21.592 E(VDW )=84.381 E(ELEC)=138.289 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=6.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8685.890 E(kin)=5697.500 temperature=324.848 | | Etotal =-14383.391 grad(E)=27.762 E(BOND)=1988.730 E(ANGL)=1519.313 | | E(DIHE)=2870.159 E(IMPR)=271.194 E(VDW )=806.169 E(ELEC)=-21954.699 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=103.882 | | 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)=-8670.080 E(kin)=5715.580 temperature=325.879 | | Etotal =-14385.660 grad(E)=27.857 E(BOND)=2022.611 E(ANGL)=1508.204 | | E(DIHE)=2863.328 E(IMPR)=289.662 E(VDW )=880.128 E(ELEC)=-22056.534 | | E(HARM)=0.000 E(CDIH)=11.259 E(NCS )=0.000 E(NOE )=95.681 | | 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)=51.764 E(kin)=45.069 temperature=2.570 | | Etotal =52.742 grad(E)=0.242 E(BOND)=34.794 E(ANGL)=21.964 | | E(DIHE)=6.126 E(IMPR)=11.242 E(VDW )=35.781 E(ELEC)=56.731 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=11.798 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8499.040 E(kin)=5733.521 temperature=326.902 | | Etotal =-14232.561 grad(E)=28.066 E(BOND)=2040.411 E(ANGL)=1545.209 | | E(DIHE)=2865.261 E(IMPR)=301.375 E(VDW )=801.455 E(ELEC)=-21891.673 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=94.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.502 E(kin)=60.752 temperature=3.464 | | Etotal =166.636 grad(E)=0.322 E(BOND)=39.508 E(ANGL)=48.567 | | E(DIHE)=6.607 E(IMPR)=20.531 E(VDW )=90.930 E(ELEC)=165.564 | | E(HARM)=0.000 E(CDIH)=2.617 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 744913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8704.835 E(kin)=5689.660 temperature=324.401 | | Etotal =-14394.495 grad(E)=27.856 E(BOND)=2059.509 E(ANGL)=1506.858 | | E(DIHE)=2866.843 E(IMPR)=297.940 E(VDW )=899.632 E(ELEC)=-22131.133 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=95.963 | | 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)=-8659.697 E(kin)=5702.854 temperature=325.154 | | Etotal =-14362.551 grad(E)=27.860 E(BOND)=2020.631 E(ANGL)=1537.261 | | E(DIHE)=2862.662 E(IMPR)=290.700 E(VDW )=819.952 E(ELEC)=-21995.884 | | E(HARM)=0.000 E(CDIH)=11.449 E(NCS )=0.000 E(NOE )=90.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.298 E(kin)=34.332 temperature=1.957 | | Etotal =39.372 grad(E)=0.144 E(BOND)=29.332 E(ANGL)=24.134 | | E(DIHE)=8.120 E(IMPR)=12.625 E(VDW )=42.799 E(ELEC)=63.943 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=7.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8539.205 E(kin)=5725.854 temperature=326.465 | | Etotal =-14265.059 grad(E)=28.014 E(BOND)=2035.466 E(ANGL)=1543.222 | | E(DIHE)=2864.611 E(IMPR)=298.706 E(VDW )=806.079 E(ELEC)=-21917.726 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=93.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.332 E(kin)=56.913 temperature=3.245 | | Etotal =156.146 grad(E)=0.302 E(BOND)=38.198 E(ANGL)=43.892 | | E(DIHE)=7.105 E(IMPR)=19.426 E(VDW )=81.996 E(ELEC)=153.678 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=8.504 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.02255 -0.05781 0.03568 ang. mom. [amu A/ps] : -8460.89834-274529.82925-114105.11542 kin. ener. [Kcal/mol] : 1.80146 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9008.961 E(kin)=5257.528 temperature=299.763 | | Etotal =-14266.489 grad(E)=27.970 E(BOND)=2028.936 E(ANGL)=1548.827 | | E(DIHE)=2866.843 E(IMPR)=414.549 E(VDW )=899.632 E(ELEC)=-22131.133 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=95.963 | | 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 746056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9561.153 E(kin)=5394.636 temperature=307.580 | | Etotal =-14955.789 grad(E)=26.456 E(BOND)=1813.591 E(ANGL)=1442.959 | | E(DIHE)=2857.086 E(IMPR)=289.759 E(VDW )=832.972 E(ELEC)=-22290.524 | | E(HARM)=0.000 E(CDIH)=6.650 E(NCS )=0.000 E(NOE )=91.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9360.631 E(kin)=5331.572 temperature=303.985 | | Etotal =-14692.203 grad(E)=27.084 E(BOND)=1952.595 E(ANGL)=1453.244 | | E(DIHE)=2862.888 E(IMPR)=299.624 E(VDW )=805.897 E(ELEC)=-22171.659 | | E(HARM)=0.000 E(CDIH)=11.137 E(NCS )=0.000 E(NOE )=94.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.900 E(kin)=63.594 temperature=3.626 | | Etotal =152.209 grad(E)=0.297 E(BOND)=61.327 E(ANGL)=35.399 | | E(DIHE)=7.567 E(IMPR)=24.652 E(VDW )=41.579 E(ELEC)=70.537 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=6.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9707.014 E(kin)=5247.337 temperature=299.182 | | Etotal =-14954.351 grad(E)=26.613 E(BOND)=1889.695 E(ANGL)=1434.334 | | E(DIHE)=2850.141 E(IMPR)=284.603 E(VDW )=839.561 E(ELEC)=-22369.487 | | E(HARM)=0.000 E(CDIH)=16.930 E(NCS )=0.000 E(NOE )=99.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9657.839 E(kin)=5276.613 temperature=300.851 | | Etotal =-14934.452 grad(E)=26.714 E(BOND)=1911.680 E(ANGL)=1422.492 | | E(DIHE)=2858.340 E(IMPR)=274.147 E(VDW )=902.772 E(ELEC)=-22407.641 | | E(HARM)=0.000 E(CDIH)=9.828 E(NCS )=0.000 E(NOE )=93.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.654 E(kin)=42.155 temperature=2.404 | | Etotal =46.388 grad(E)=0.200 E(BOND)=55.799 E(ANGL)=24.479 | | E(DIHE)=6.278 E(IMPR)=9.234 E(VDW )=52.291 E(ELEC)=67.125 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=8.482 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9509.235 E(kin)=5304.092 temperature=302.418 | | Etotal =-14813.327 grad(E)=26.899 E(BOND)=1932.138 E(ANGL)=1437.868 | | E(DIHE)=2860.614 E(IMPR)=286.886 E(VDW )=854.335 E(ELEC)=-22289.650 | | E(HARM)=0.000 E(CDIH)=10.482 E(NCS )=0.000 E(NOE )=94.001 | | 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 100 steps ----------------------- | E(kin)+E(total)=193.899 E(kin)=60.546 temperature=3.452 | | Etotal =165.320 grad(E)=0.313 E(BOND)=62.095 E(ANGL)=34.096 | | E(DIHE)=7.315 E(IMPR)=22.556 E(VDW )=67.659 E(ELEC)=136.611 | | E(HARM)=0.000 E(CDIH)=2.927 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 746673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9710.424 E(kin)=5228.017 temperature=298.080 | | Etotal =-14938.440 grad(E)=26.701 E(BOND)=1890.832 E(ANGL)=1400.555 | | E(DIHE)=2863.405 E(IMPR)=292.978 E(VDW )=883.802 E(ELEC)=-22368.789 | | E(HARM)=0.000 E(CDIH)=7.427 E(NCS )=0.000 E(NOE )=91.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9699.964 E(kin)=5261.872 temperature=300.011 | | Etotal =-14961.837 grad(E)=26.554 E(BOND)=1906.118 E(ANGL)=1430.503 | | E(DIHE)=2862.803 E(IMPR)=273.773 E(VDW )=841.042 E(ELEC)=-22380.332 | | E(HARM)=0.000 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=94.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.372 E(kin)=38.191 temperature=2.177 | | Etotal =36.516 grad(E)=0.175 E(BOND)=52.990 E(ANGL)=20.563 | | E(DIHE)=5.561 E(IMPR)=10.390 E(VDW )=18.716 E(ELEC)=43.382 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=8.289 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9572.812 E(kin)=5290.019 temperature=301.616 | | Etotal =-14862.831 grad(E)=26.784 E(BOND)=1923.464 E(ANGL)=1435.413 | | E(DIHE)=2861.343 E(IMPR)=282.515 E(VDW )=849.904 E(ELEC)=-22319.877 | | E(HARM)=0.000 E(CDIH)=10.252 E(NCS )=0.000 E(NOE )=94.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.165 E(kin)=57.673 temperature=3.288 | | Etotal =153.513 grad(E)=0.319 E(BOND)=60.472 E(ANGL)=30.464 | | E(DIHE)=6.859 E(IMPR)=20.332 E(VDW )=56.638 E(ELEC)=122.051 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=7.735 | | 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 749081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9716.185 E(kin)=5278.692 temperature=300.970 | | Etotal =-14994.876 grad(E)=26.596 E(BOND)=1858.081 E(ANGL)=1427.455 | | E(DIHE)=2867.427 E(IMPR)=279.203 E(VDW )=960.074 E(ELEC)=-22481.146 | | E(HARM)=0.000 E(CDIH)=8.608 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9685.311 E(kin)=5264.142 temperature=300.140 | | Etotal =-14949.453 grad(E)=26.535 E(BOND)=1903.999 E(ANGL)=1425.210 | | E(DIHE)=2860.073 E(IMPR)=286.157 E(VDW )=904.038 E(ELEC)=-22433.266 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=94.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.561 E(kin)=30.479 temperature=1.738 | | Etotal =32.853 grad(E)=0.160 E(BOND)=56.712 E(ANGL)=16.208 | | E(DIHE)=6.130 E(IMPR)=9.926 E(VDW )=34.661 E(ELEC)=64.044 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=5.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9600.936 E(kin)=5283.550 temperature=301.247 | | Etotal =-14884.486 grad(E)=26.722 E(BOND)=1918.598 E(ANGL)=1432.862 | | E(DIHE)=2861.026 E(IMPR)=283.425 E(VDW )=863.438 E(ELEC)=-22348.225 | | E(HARM)=0.000 E(CDIH)=10.198 E(NCS )=0.000 E(NOE )=94.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.229 E(kin)=53.408 temperature=3.045 | | Etotal =139.109 grad(E)=0.308 E(BOND)=60.148 E(ANGL)=27.950 | | E(DIHE)=6.707 E(IMPR)=18.362 E(VDW )=57.059 E(ELEC)=120.865 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=7.202 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : -0.01611 -0.05946 -0.03294 ang. mom. [amu A/ps] : -52604.94349 -99232.22031-327801.59601 kin. ener. [Kcal/mol] : 1.71591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9990.886 E(kin)=4896.011 temperature=279.151 | | Etotal =-14886.897 grad(E)=26.856 E(BOND)=1830.588 E(ANGL)=1473.099 | | E(DIHE)=2867.427 E(IMPR)=369.031 E(VDW )=960.074 E(ELEC)=-22481.146 | | E(HARM)=0.000 E(CDIH)=8.608 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 | ------------------------------------------------------------------------------- NBONDS: found 751102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10612.234 E(kin)=4846.336 temperature=276.318 | | Etotal =-15458.569 grad(E)=25.693 E(BOND)=1742.549 E(ANGL)=1349.204 | | E(DIHE)=2851.110 E(IMPR)=258.601 E(VDW )=906.691 E(ELEC)=-22674.482 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=96.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10343.498 E(kin)=4897.873 temperature=279.257 | | Etotal =-15241.371 grad(E)=25.901 E(BOND)=1836.586 E(ANGL)=1354.360 | | E(DIHE)=2860.291 E(IMPR)=293.893 E(VDW )=926.261 E(ELEC)=-22615.710 | | E(HARM)=0.000 E(CDIH)=8.878 E(NCS )=0.000 E(NOE )=94.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.312 E(kin)=39.506 temperature=2.252 | | Etotal =162.000 grad(E)=0.320 E(BOND)=55.503 E(ANGL)=37.886 | | E(DIHE)=6.468 E(IMPR)=23.382 E(VDW )=26.679 E(ELEC)=78.360 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=5.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10725.714 E(kin)=4833.836 temperature=275.606 | | Etotal =-15559.550 grad(E)=25.506 E(BOND)=1767.275 E(ANGL)=1340.697 | | E(DIHE)=2848.253 E(IMPR)=252.980 E(VDW )=946.561 E(ELEC)=-22820.940 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=93.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10686.616 E(kin)=4836.486 temperature=275.757 | | Etotal =-15523.103 grad(E)=25.485 E(BOND)=1801.609 E(ANGL)=1324.144 | | E(DIHE)=2858.867 E(IMPR)=260.192 E(VDW )=949.863 E(ELEC)=-22821.296 | | E(HARM)=0.000 E(CDIH)=8.791 E(NCS )=0.000 E(NOE )=94.727 | | 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)=35.932 E(kin)=29.410 temperature=1.677 | | Etotal =39.497 grad(E)=0.133 E(BOND)=43.592 E(ANGL)=26.406 | | E(DIHE)=5.641 E(IMPR)=9.496 E(VDW )=25.704 E(ELEC)=56.580 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=4.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10515.057 E(kin)=4867.179 temperature=277.507 | | Etotal =-15382.237 grad(E)=25.693 E(BOND)=1819.097 E(ANGL)=1339.252 | | E(DIHE)=2859.579 E(IMPR)=277.043 E(VDW )=938.062 E(ELEC)=-22718.503 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=94.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=213.591 E(kin)=46.421 temperature=2.647 | | Etotal =183.699 grad(E)=0.321 E(BOND)=52.880 E(ANGL)=35.980 | | E(DIHE)=6.110 E(IMPR)=24.543 E(VDW )=28.731 E(ELEC)=123.439 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=5.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10727.156 E(kin)=4886.878 temperature=278.630 | | Etotal =-15614.034 grad(E)=25.160 E(BOND)=1705.423 E(ANGL)=1303.223 | | E(DIHE)=2866.995 E(IMPR)=253.136 E(VDW )=908.355 E(ELEC)=-22757.503 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=98.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10747.222 E(kin)=4824.406 temperature=275.068 | | Etotal =-15571.628 grad(E)=25.420 E(BOND)=1792.997 E(ANGL)=1297.655 | | E(DIHE)=2862.749 E(IMPR)=261.190 E(VDW )=985.906 E(ELEC)=-22876.227 | | E(HARM)=0.000 E(CDIH)=9.219 E(NCS )=0.000 E(NOE )=94.883 | | 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)=18.153 E(kin)=28.733 temperature=1.638 | | Etotal =31.577 grad(E)=0.171 E(BOND)=52.869 E(ANGL)=21.412 | | E(DIHE)=8.705 E(IMPR)=14.705 E(VDW )=35.583 E(ELEC)=55.081 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=3.724 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10592.446 E(kin)=4852.922 temperature=276.694 | | Etotal =-15445.367 grad(E)=25.602 E(BOND)=1810.397 E(ANGL)=1325.387 | | E(DIHE)=2860.636 E(IMPR)=271.758 E(VDW )=954.010 E(ELEC)=-22771.078 | | E(HARM)=0.000 E(CDIH)=8.963 E(NCS )=0.000 E(NOE )=94.560 | | 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 150 steps ----------------------- | E(kin)+E(total)=206.159 E(kin)=46.026 temperature=2.624 | | Etotal =175.500 grad(E)=0.309 E(BOND)=54.289 E(ANGL)=37.422 | | E(DIHE)=7.238 E(IMPR)=23.011 E(VDW )=38.484 E(ELEC)=129.219 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=4.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10780.792 E(kin)=4812.637 temperature=274.397 | | Etotal =-15593.429 grad(E)=25.524 E(BOND)=1765.039 E(ANGL)=1315.468 | | E(DIHE)=2853.265 E(IMPR)=263.887 E(VDW )=918.939 E(ELEC)=-22804.859 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=87.815 | | 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)=-10761.651 E(kin)=4828.932 temperature=275.326 | | Etotal =-15590.583 grad(E)=25.434 E(BOND)=1789.545 E(ANGL)=1297.281 | | E(DIHE)=2856.819 E(IMPR)=273.605 E(VDW )=870.961 E(ELEC)=-22784.349 | | E(HARM)=0.000 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=94.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.830 E(kin)=20.754 temperature=1.183 | | Etotal =22.774 grad(E)=0.152 E(BOND)=43.311 E(ANGL)=17.082 | | E(DIHE)=5.147 E(IMPR)=11.052 E(VDW )=22.832 E(ELEC)=38.188 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=6.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10634.747 E(kin)=4846.924 temperature=276.352 | | Etotal =-15481.671 grad(E)=25.560 E(BOND)=1805.184 E(ANGL)=1318.360 | | E(DIHE)=2859.682 E(IMPR)=272.220 E(VDW )=933.248 E(ELEC)=-22774.395 | | E(HARM)=0.000 E(CDIH)=9.371 E(NCS )=0.000 E(NOE )=94.659 | | 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 200 steps ----------------------- | E(kin)+E(total)=193.095 E(kin)=42.478 temperature=2.422 | | Etotal =164.875 grad(E)=0.287 E(BOND)=52.544 E(ANGL)=35.656 | | E(DIHE)=6.974 E(IMPR)=20.696 E(VDW )=50.342 E(ELEC)=113.670 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=5.177 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00577 -0.01512 0.02815 ang. mom. [amu A/ps] : 69049.78453 42545.68009 75011.11289 kin. ener. [Kcal/mol] : 0.37061 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11133.362 E(kin)=4359.877 temperature=248.583 | | Etotal =-15493.239 grad(E)=25.942 E(BOND)=1739.791 E(ANGL)=1357.399 | | E(DIHE)=2853.265 E(IMPR)=347.393 E(VDW )=918.939 E(ELEC)=-22804.859 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=87.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11650.664 E(kin)=4427.174 temperature=252.420 | | Etotal =-16077.838 grad(E)=24.599 E(BOND)=1650.792 E(ANGL)=1186.563 | | E(DIHE)=2857.189 E(IMPR)=278.253 E(VDW )=983.898 E(ELEC)=-23147.715 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=100.374 | | 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)=-11427.815 E(kin)=4448.692 temperature=253.646 | | Etotal =-15876.507 grad(E)=24.930 E(BOND)=1713.174 E(ANGL)=1247.161 | | E(DIHE)=2856.408 E(IMPR)=270.926 E(VDW )=909.565 E(ELEC)=-22979.145 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=96.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.484 E(kin)=33.975 temperature=1.937 | | Etotal =146.339 grad(E)=0.321 E(BOND)=42.590 E(ANGL)=37.401 | | E(DIHE)=5.081 E(IMPR)=20.468 E(VDW )=37.152 E(ELEC)=125.060 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=4.930 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11779.431 E(kin)=4389.147 temperature=250.251 | | Etotal =-16168.578 grad(E)=24.417 E(BOND)=1628.662 E(ANGL)=1261.102 | | E(DIHE)=2832.201 E(IMPR)=259.685 E(VDW )=962.994 E(ELEC)=-23212.034 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=88.402 | | 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)=-11724.185 E(kin)=4399.518 temperature=250.843 | | Etotal =-16123.703 grad(E)=24.503 E(BOND)=1685.076 E(ANGL)=1217.562 | | E(DIHE)=2843.254 E(IMPR)=263.224 E(VDW )=1031.925 E(ELEC)=-23263.515 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=90.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.897 E(kin)=23.796 temperature=1.357 | | Etotal =41.262 grad(E)=0.151 E(BOND)=32.732 E(ANGL)=25.352 | | E(DIHE)=7.395 E(IMPR)=11.923 E(VDW )=42.573 E(ELEC)=39.113 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=3.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11576.000 E(kin)=4424.105 temperature=252.245 | | Etotal =-16000.105 grad(E)=24.717 E(BOND)=1699.125 E(ANGL)=1232.362 | | E(DIHE)=2849.831 E(IMPR)=267.075 E(VDW )=970.745 E(ELEC)=-23121.330 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=93.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.134 E(kin)=38.273 temperature=2.182 | | Etotal =163.815 grad(E)=0.329 E(BOND)=40.497 E(ANGL)=35.211 | | E(DIHE)=9.138 E(IMPR)=17.186 E(VDW )=73.071 E(ELEC)=169.710 | | E(HARM)=0.000 E(CDIH)=2.454 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 | ------------------------------------------------------------------------------- NBONDS: found 758069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11824.120 E(kin)=4416.623 temperature=251.818 | | Etotal =-16240.743 grad(E)=24.386 E(BOND)=1620.171 E(ANGL)=1240.733 | | E(DIHE)=2845.569 E(IMPR)=266.597 E(VDW )=1041.508 E(ELEC)=-23361.647 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=99.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11811.335 E(kin)=4391.009 temperature=250.358 | | Etotal =-16202.343 grad(E)=24.379 E(BOND)=1674.691 E(ANGL)=1218.757 | | E(DIHE)=2845.723 E(IMPR)=256.730 E(VDW )=1020.246 E(ELEC)=-23318.986 | | E(HARM)=0.000 E(CDIH)=9.219 E(NCS )=0.000 E(NOE )=91.275 | | 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)=16.859 E(kin)=25.953 temperature=1.480 | | Etotal =27.242 grad(E)=0.157 E(BOND)=29.387 E(ANGL)=25.312 | | E(DIHE)=7.881 E(IMPR)=9.307 E(VDW )=41.733 E(ELEC)=49.366 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=7.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11654.445 E(kin)=4413.073 temperature=251.616 | | Etotal =-16067.518 grad(E)=24.604 E(BOND)=1690.980 E(ANGL)=1227.827 | | E(DIHE)=2848.462 E(IMPR)=263.627 E(VDW )=987.246 E(ELEC)=-23187.215 | | E(HARM)=0.000 E(CDIH)=8.739 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 150 steps ----------------------- | E(kin)+E(total)=189.732 E(kin)=38.006 temperature=2.167 | | Etotal =165.004 grad(E)=0.325 E(BOND)=38.909 E(ANGL)=32.882 | | E(DIHE)=8.951 E(IMPR)=15.798 E(VDW )=68.444 E(ELEC)=169.396 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=6.459 | | 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 761606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11919.855 E(kin)=4415.956 temperature=251.780 | | Etotal =-16335.811 grad(E)=24.232 E(BOND)=1644.573 E(ANGL)=1246.837 | | E(DIHE)=2843.219 E(IMPR)=251.649 E(VDW )=1091.805 E(ELEC)=-23512.004 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=89.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11867.952 E(kin)=4396.855 temperature=250.691 | | Etotal =-16264.807 grad(E)=24.299 E(BOND)=1674.039 E(ANGL)=1218.552 | | E(DIHE)=2847.344 E(IMPR)=258.657 E(VDW )=1060.843 E(ELEC)=-23426.599 | | E(HARM)=0.000 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=93.956 | | 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)=27.717 E(kin)=28.032 temperature=1.598 | | Etotal =40.752 grad(E)=0.160 E(BOND)=38.151 E(ANGL)=17.588 | | E(DIHE)=6.852 E(IMPR)=8.948 E(VDW )=35.212 E(ELEC)=67.898 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=5.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11707.822 E(kin)=4409.019 temperature=251.384 | | Etotal =-16116.840 grad(E)=24.528 E(BOND)=1686.745 E(ANGL)=1225.508 | | E(DIHE)=2848.182 E(IMPR)=262.384 E(VDW )=1005.645 E(ELEC)=-23247.061 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=93.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.045 E(kin)=36.457 temperature=2.079 | | Etotal =167.729 grad(E)=0.321 E(BOND)=39.409 E(ANGL)=30.073 | | E(DIHE)=8.489 E(IMPR)=14.554 E(VDW )=69.563 E(ELEC)=182.807 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=6.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : -0.02175 0.01257 -0.00309 ang. mom. [amu A/ps] : 120036.82676 229877.79660 -37555.73763 kin. ener. [Kcal/mol] : 0.22521 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12258.313 E(kin)=3980.433 temperature=226.948 | | Etotal =-16238.747 grad(E)=24.750 E(BOND)=1620.274 E(ANGL)=1286.948 | | E(DIHE)=2843.219 E(IMPR)=332.901 E(VDW )=1091.805 E(ELEC)=-23512.004 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=89.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12752.946 E(kin)=3960.504 temperature=225.812 | | Etotal =-16713.450 grad(E)=23.545 E(BOND)=1574.040 E(ANGL)=1143.106 | | E(DIHE)=2859.654 E(IMPR)=229.500 E(VDW )=1126.732 E(ELEC)=-23751.115 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=99.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12562.999 E(kin)=4005.846 temperature=228.397 | | Etotal =-16568.845 grad(E)=23.935 E(BOND)=1602.179 E(ANGL)=1158.063 | | E(DIHE)=2849.205 E(IMPR)=255.856 E(VDW )=1071.996 E(ELEC)=-23609.537 | | E(HARM)=0.000 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=95.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.076 E(kin)=31.650 temperature=1.805 | | Etotal =125.543 grad(E)=0.248 E(BOND)=38.075 E(ANGL)=45.234 | | E(DIHE)=7.297 E(IMPR)=15.466 E(VDW )=32.249 E(ELEC)=82.636 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=4.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12829.760 E(kin)=3948.010 temperature=225.100 | | Etotal =-16777.770 grad(E)=23.477 E(BOND)=1580.309 E(ANGL)=1140.729 | | E(DIHE)=2844.200 E(IMPR)=251.579 E(VDW )=1185.069 E(ELEC)=-23883.993 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=98.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12803.622 E(kin)=3955.356 temperature=225.518 | | Etotal =-16758.978 grad(E)=23.585 E(BOND)=1589.256 E(ANGL)=1129.844 | | E(DIHE)=2853.376 E(IMPR)=242.910 E(VDW )=1171.312 E(ELEC)=-23846.202 | | E(HARM)=0.000 E(CDIH)=8.944 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 50 steps ----------------------- | E(kin)+E(total)=25.314 E(kin)=22.157 temperature=1.263 | | Etotal =29.173 grad(E)=0.185 E(BOND)=32.915 E(ANGL)=20.386 | | E(DIHE)=5.454 E(IMPR)=8.420 E(VDW )=15.922 E(ELEC)=31.384 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=5.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12683.311 E(kin)=3980.601 temperature=226.958 | | Etotal =-16663.912 grad(E)=23.760 E(BOND)=1595.718 E(ANGL)=1143.954 | | E(DIHE)=2851.291 E(IMPR)=249.383 E(VDW )=1121.654 E(ELEC)=-23727.869 | | E(HARM)=0.000 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=93.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.957 E(kin)=37.197 temperature=2.121 | | Etotal =131.695 grad(E)=0.280 E(BOND)=36.170 E(ANGL)=37.815 | | E(DIHE)=6.771 E(IMPR)=14.034 E(VDW )=55.791 E(ELEC)=133.826 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=5.192 | | 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 767726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12867.359 E(kin)=3952.351 temperature=225.347 | | Etotal =-16819.710 grad(E)=23.487 E(BOND)=1589.430 E(ANGL)=1092.505 | | E(DIHE)=2856.295 E(IMPR)=236.666 E(VDW )=1183.517 E(ELEC)=-23877.178 | | E(HARM)=0.000 E(CDIH)=11.260 E(NCS )=0.000 E(NOE )=87.795 | | 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)=-12887.871 E(kin)=3951.392 temperature=225.292 | | Etotal =-16839.263 grad(E)=23.424 E(BOND)=1574.541 E(ANGL)=1116.082 | | E(DIHE)=2849.851 E(IMPR)=240.575 E(VDW )=1169.820 E(ELEC)=-23890.106 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=93.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.318 E(kin)=24.719 temperature=1.409 | | Etotal =25.657 grad(E)=0.106 E(BOND)=30.897 E(ANGL)=19.466 | | E(DIHE)=6.495 E(IMPR)=9.786 E(VDW )=26.602 E(ELEC)=23.849 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=4.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12751.498 E(kin)=3970.864 temperature=226.403 | | Etotal =-16722.362 grad(E)=23.648 E(BOND)=1588.659 E(ANGL)=1134.663 | | E(DIHE)=2850.811 E(IMPR)=246.447 E(VDW )=1137.709 E(ELEC)=-23781.948 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=93.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.607 E(kin)=36.272 temperature=2.068 | | Etotal =136.436 grad(E)=0.285 E(BOND)=35.917 E(ANGL)=35.387 | | E(DIHE)=6.715 E(IMPR)=13.434 E(VDW )=53.165 E(ELEC)=134.083 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=4.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12928.123 E(kin)=3940.689 temperature=224.682 | | Etotal =-16868.811 grad(E)=23.308 E(BOND)=1567.197 E(ANGL)=1119.314 | | E(DIHE)=2851.090 E(IMPR)=243.395 E(VDW )=1156.949 E(ELEC)=-23903.463 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=90.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12883.196 E(kin)=3953.140 temperature=225.392 | | Etotal =-16836.336 grad(E)=23.417 E(BOND)=1571.538 E(ANGL)=1122.208 | | E(DIHE)=2854.570 E(IMPR)=239.768 E(VDW )=1165.728 E(ELEC)=-23891.374 | | E(HARM)=0.000 E(CDIH)=8.014 E(NCS )=0.000 E(NOE )=93.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.278 E(kin)=20.041 temperature=1.143 | | Etotal =31.741 grad(E)=0.123 E(BOND)=30.159 E(ANGL)=17.869 | | E(DIHE)=5.681 E(IMPR)=8.902 E(VDW )=23.517 E(ELEC)=28.111 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=4.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12784.422 E(kin)=3966.433 temperature=226.150 | | Etotal =-16750.855 grad(E)=23.591 E(BOND)=1584.379 E(ANGL)=1131.549 | | E(DIHE)=2851.751 E(IMPR)=244.777 E(VDW )=1144.714 E(ELEC)=-23809.305 | | E(HARM)=0.000 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=93.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.139 E(kin)=33.854 temperature=1.930 | | Etotal =129.029 grad(E)=0.273 E(BOND)=35.354 E(ANGL)=32.374 | | E(DIHE)=6.673 E(IMPR)=12.788 E(VDW )=49.044 E(ELEC)=126.200 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=4.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.03614 -0.00684 0.00214 ang. mom. [amu A/ps] : -20086.32122 31.13186 -14655.34493 kin. ener. [Kcal/mol] : 0.47717 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13437.151 E(kin)=3398.283 temperature=193.756 | | Etotal =-16835.434 grad(E)=23.423 E(BOND)=1544.817 E(ANGL)=1157.035 | | E(DIHE)=2851.090 E(IMPR)=261.431 E(VDW )=1156.949 E(ELEC)=-23903.463 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=90.155 | | 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 771092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13805.644 E(kin)=3503.384 temperature=199.749 | | Etotal =-17309.028 grad(E)=22.531 E(BOND)=1527.431 E(ANGL)=989.787 | | E(DIHE)=2859.839 E(IMPR)=229.026 E(VDW )=1159.554 E(ELEC)=-24181.408 | | E(HARM)=0.000 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=94.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13637.393 E(kin)=3554.604 temperature=202.669 | | Etotal =-17191.997 grad(E)=22.642 E(BOND)=1509.463 E(ANGL)=1047.601 | | E(DIHE)=2856.019 E(IMPR)=228.371 E(VDW )=1127.764 E(ELEC)=-24067.828 | | E(HARM)=0.000 E(CDIH)=9.078 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.886 E(kin)=36.570 temperature=2.085 | | Etotal =127.283 grad(E)=0.248 E(BOND)=25.853 E(ANGL)=35.402 | | E(DIHE)=4.810 E(IMPR)=9.027 E(VDW )=19.977 E(ELEC)=90.039 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13942.638 E(kin)=3507.889 temperature=200.006 | | Etotal =-17450.527 grad(E)=22.083 E(BOND)=1535.784 E(ANGL)=999.051 | | E(DIHE)=2838.096 E(IMPR)=211.115 E(VDW )=1266.325 E(ELEC)=-24402.134 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=94.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13876.057 E(kin)=3524.506 temperature=200.953 | | Etotal =-17400.563 grad(E)=22.268 E(BOND)=1495.173 E(ANGL)=1012.040 | | E(DIHE)=2843.282 E(IMPR)=221.980 E(VDW )=1198.522 E(ELEC)=-24270.537 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=90.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.208 E(kin)=16.231 temperature=0.925 | | Etotal =45.420 grad(E)=0.152 E(BOND)=23.095 E(ANGL)=21.628 | | E(DIHE)=7.874 E(IMPR)=8.746 E(VDW )=32.035 E(ELEC)=60.350 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=4.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13756.725 E(kin)=3539.555 temperature=201.811 | | Etotal =-17296.280 grad(E)=22.455 E(BOND)=1502.318 E(ANGL)=1029.820 | | E(DIHE)=2849.650 E(IMPR)=225.175 E(VDW )=1163.143 E(ELEC)=-24169.182 | | E(HARM)=0.000 E(CDIH)=8.648 E(NCS )=0.000 E(NOE )=94.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.499 E(kin)=32.045 temperature=1.827 | | Etotal =141.446 grad(E)=0.278 E(BOND)=25.533 E(ANGL)=34.303 | | E(DIHE)=9.117 E(IMPR)=9.445 E(VDW )=44.321 E(ELEC)=127.072 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=5.683 | | 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 770613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13943.227 E(kin)=3516.821 temperature=200.515 | | Etotal =-17460.047 grad(E)=22.275 E(BOND)=1523.325 E(ANGL)=999.033 | | E(DIHE)=2848.611 E(IMPR)=202.911 E(VDW )=1232.731 E(ELEC)=-24360.789 | | E(HARM)=0.000 E(CDIH)=9.181 E(NCS )=0.000 E(NOE )=84.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13944.866 E(kin)=3508.333 temperature=200.031 | | Etotal =-17453.199 grad(E)=22.170 E(BOND)=1495.791 E(ANGL)=1010.461 | | E(DIHE)=2847.042 E(IMPR)=214.431 E(VDW )=1302.141 E(ELEC)=-24419.013 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=87.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.813 E(kin)=16.987 temperature=0.969 | | Etotal =17.694 grad(E)=0.155 E(BOND)=25.127 E(ANGL)=13.750 | | E(DIHE)=4.015 E(IMPR)=8.723 E(VDW )=22.662 E(ELEC)=35.813 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=4.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13819.439 E(kin)=3529.148 temperature=201.218 | | Etotal =-17348.586 grad(E)=22.360 E(BOND)=1500.142 E(ANGL)=1023.367 | | E(DIHE)=2848.781 E(IMPR)=221.594 E(VDW )=1209.476 E(ELEC)=-24252.459 | | E(HARM)=0.000 E(CDIH)=8.453 E(NCS )=0.000 E(NOE )=92.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.924 E(kin)=31.581 temperature=1.801 | | Etotal =137.529 grad(E)=0.279 E(BOND)=25.584 E(ANGL)=30.508 | | E(DIHE)=7.893 E(IMPR)=10.511 E(VDW )=75.988 E(ELEC)=158.312 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=5.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13959.826 E(kin)=3516.871 temperature=200.518 | | Etotal =-17476.697 grad(E)=22.080 E(BOND)=1477.725 E(ANGL)=1030.996 | | E(DIHE)=2848.495 E(IMPR)=207.382 E(VDW )=1206.247 E(ELEC)=-24346.279 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=94.733 | | 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)=-13950.301 E(kin)=3509.651 temperature=200.106 | | Etotal =-17459.952 grad(E)=22.167 E(BOND)=1493.721 E(ANGL)=1008.831 | | E(DIHE)=2854.243 E(IMPR)=217.338 E(VDW )=1201.700 E(ELEC)=-24335.611 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=92.857 | | 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)=9.350 E(kin)=17.017 temperature=0.970 | | Etotal =18.812 grad(E)=0.149 E(BOND)=26.216 E(ANGL)=12.589 | | E(DIHE)=4.648 E(IMPR)=10.668 E(VDW )=20.882 E(ELEC)=39.725 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=6.138 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13852.154 E(kin)=3524.273 temperature=200.940 | | Etotal =-17376.428 grad(E)=22.312 E(BOND)=1498.537 E(ANGL)=1019.733 | | E(DIHE)=2850.146 E(IMPR)=220.530 E(VDW )=1207.532 E(ELEC)=-24273.247 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=92.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.719 E(kin)=29.861 temperature=1.703 | | Etotal =128.839 grad(E)=0.266 E(BOND)=25.893 E(ANGL)=27.880 | | E(DIHE)=7.597 E(IMPR)=10.710 E(VDW )=66.716 E(ELEC)=143.136 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=6.030 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.03538 -0.02805 -0.04476 ang. mom. [amu A/ps] :-116958.65593 68796.50424 143334.96461 kin. ener. [Kcal/mol] : 1.42106 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14439.036 E(kin)=3013.522 temperature=171.819 | | Etotal =-17452.557 grad(E)=22.157 E(BOND)=1457.309 E(ANGL)=1065.936 | | E(DIHE)=2848.495 E(IMPR)=216.997 E(VDW )=1206.247 E(ELEC)=-24346.279 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=94.733 | | 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 772635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14823.131 E(kin)=3125.889 temperature=178.226 | | Etotal =-17949.019 grad(E)=21.116 E(BOND)=1401.850 E(ANGL)=904.826 | | E(DIHE)=2846.907 E(IMPR)=188.330 E(VDW )=1266.021 E(ELEC)=-24653.916 | | E(HARM)=0.000 E(CDIH)=5.528 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14655.253 E(kin)=3118.669 temperature=177.814 | | Etotal =-17773.921 grad(E)=21.325 E(BOND)=1416.828 E(ANGL)=949.761 | | E(DIHE)=2851.150 E(IMPR)=211.075 E(VDW )=1201.720 E(ELEC)=-24502.417 | | E(HARM)=0.000 E(CDIH)=8.637 E(NCS )=0.000 E(NOE )=89.323 | | 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)=125.895 E(kin)=26.996 temperature=1.539 | | Etotal =117.709 grad(E)=0.269 E(BOND)=29.937 E(ANGL)=29.538 | | E(DIHE)=6.246 E(IMPR)=11.407 E(VDW )=22.202 E(ELEC)=82.523 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=4.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14954.912 E(kin)=3066.729 temperature=174.853 | | Etotal =-18021.642 grad(E)=20.794 E(BOND)=1402.507 E(ANGL)=897.564 | | E(DIHE)=2839.614 E(IMPR)=193.582 E(VDW )=1357.242 E(ELEC)=-24819.328 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=99.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14904.850 E(kin)=3083.579 temperature=175.813 | | Etotal =-17988.429 grad(E)=20.929 E(BOND)=1402.347 E(ANGL)=916.251 | | E(DIHE)=2838.625 E(IMPR)=195.849 E(VDW )=1353.010 E(ELEC)=-24795.365 | | E(HARM)=0.000 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=93.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.061 E(kin)=17.844 temperature=1.017 | | Etotal =30.611 grad(E)=0.189 E(BOND)=22.533 E(ANGL)=17.385 | | E(DIHE)=4.590 E(IMPR)=6.398 E(VDW )=27.796 E(ELEC)=49.828 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=7.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14780.051 E(kin)=3101.124 temperature=176.814 | | Etotal =-17881.175 grad(E)=21.127 E(BOND)=1409.587 E(ANGL)=933.006 | | E(DIHE)=2844.888 E(IMPR)=203.462 E(VDW )=1277.365 E(ELEC)=-24648.891 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=91.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.861 E(kin)=28.834 temperature=1.644 | | Etotal =137.476 grad(E)=0.305 E(BOND)=27.466 E(ANGL)=29.464 | | E(DIHE)=8.323 E(IMPR)=11.979 E(VDW )=79.718 E(ELEC)=161.559 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=6.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14980.898 E(kin)=3081.472 temperature=175.693 | | Etotal =-18062.370 grad(E)=20.831 E(BOND)=1384.367 E(ANGL)=909.835 | | E(DIHE)=2840.707 E(IMPR)=193.128 E(VDW )=1354.024 E(ELEC)=-24850.566 | | E(HARM)=0.000 E(CDIH)=8.833 E(NCS )=0.000 E(NOE )=97.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14963.133 E(kin)=3072.921 temperature=175.206 | | Etotal =-18036.053 grad(E)=20.842 E(BOND)=1392.292 E(ANGL)=906.874 | | E(DIHE)=2835.436 E(IMPR)=198.034 E(VDW )=1347.717 E(ELEC)=-24816.430 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=93.216 | | 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)=18.736 E(kin)=17.887 temperature=1.020 | | Etotal =25.544 grad(E)=0.137 E(BOND)=21.073 E(ANGL)=22.781 | | E(DIHE)=3.823 E(IMPR)=6.743 E(VDW )=18.094 E(ELEC)=25.920 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=5.232 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14841.078 E(kin)=3091.723 temperature=176.278 | | Etotal =-17932.801 grad(E)=21.032 E(BOND)=1403.822 E(ANGL)=924.295 | | E(DIHE)=2841.737 E(IMPR)=201.652 E(VDW )=1300.816 E(ELEC)=-24704.737 | | E(HARM)=0.000 E(CDIH)=7.671 E(NCS )=0.000 E(NOE )=91.943 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.472 E(kin)=28.943 temperature=1.650 | | Etotal =134.713 grad(E)=0.294 E(BOND)=26.785 E(ANGL)=30.058 | | E(DIHE)=8.420 E(IMPR)=10.833 E(VDW )=73.794 E(ELEC)=154.475 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15006.365 E(kin)=3050.259 temperature=173.913 | | Etotal =-18056.624 grad(E)=21.057 E(BOND)=1409.676 E(ANGL)=919.720 | | E(DIHE)=2848.110 E(IMPR)=216.532 E(VDW )=1315.310 E(ELEC)=-24866.165 | | E(HARM)=0.000 E(CDIH)=8.091 E(NCS )=0.000 E(NOE )=92.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14982.445 E(kin)=3072.270 temperature=175.168 | | Etotal =-18054.715 grad(E)=20.846 E(BOND)=1383.893 E(ANGL)=904.121 | | E(DIHE)=2840.491 E(IMPR)=203.146 E(VDW )=1322.654 E(ELEC)=-24809.144 | | E(HARM)=0.000 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=91.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.809 E(kin)=14.733 temperature=0.840 | | Etotal =19.674 grad(E)=0.141 E(BOND)=15.961 E(ANGL)=16.157 | | E(DIHE)=5.090 E(IMPR)=10.177 E(VDW )=10.661 E(ELEC)=26.797 | | E(HARM)=0.000 E(CDIH)=1.505 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14876.420 E(kin)=3086.860 temperature=176.000 | | Etotal =-17963.280 grad(E)=20.986 E(BOND)=1398.840 E(ANGL)=919.252 | | E(DIHE)=2841.425 E(IMPR)=202.026 E(VDW )=1306.275 E(ELEC)=-24730.839 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=91.950 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.429 E(kin)=27.450 temperature=1.565 | | Etotal =128.430 grad(E)=0.276 E(BOND)=26.004 E(ANGL)=28.621 | | E(DIHE)=7.742 E(IMPR)=10.693 E(VDW )=64.823 E(ELEC)=141.846 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=5.686 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00128 -0.04505 0.02297 ang. mom. [amu A/ps] : 96346.92983 65117.38295 -61835.33888 kin. ener. [Kcal/mol] : 0.89941 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15409.088 E(kin)=2616.920 temperature=149.206 | | Etotal =-18026.008 grad(E)=21.194 E(BOND)=1399.430 E(ANGL)=951.700 | | E(DIHE)=2848.110 E(IMPR)=225.415 E(VDW )=1315.310 E(ELEC)=-24866.165 | | E(HARM)=0.000 E(CDIH)=8.091 E(NCS )=0.000 E(NOE )=92.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15882.226 E(kin)=2645.146 temperature=150.816 | | Etotal =-18527.372 grad(E)=19.764 E(BOND)=1303.127 E(ANGL)=832.720 | | E(DIHE)=2829.688 E(IMPR)=180.842 E(VDW )=1341.945 E(ELEC)=-25113.455 | | E(HARM)=0.000 E(CDIH)=9.012 E(NCS )=0.000 E(NOE )=88.749 | | 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)=-15700.930 E(kin)=2688.662 temperature=153.297 | | Etotal =-18389.592 grad(E)=19.919 E(BOND)=1313.695 E(ANGL)=855.403 | | E(DIHE)=2833.668 E(IMPR)=184.454 E(VDW )=1287.220 E(ELEC)=-24961.245 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=90.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.842 E(kin)=32.551 temperature=1.856 | | Etotal =121.500 grad(E)=0.318 E(BOND)=24.367 E(ANGL)=33.515 | | E(DIHE)=6.305 E(IMPR)=8.002 E(VDW )=15.943 E(ELEC)=77.028 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=2.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15950.779 E(kin)=2665.035 temperature=151.950 | | Etotal =-18615.813 grad(E)=19.370 E(BOND)=1316.265 E(ANGL)=782.457 | | E(DIHE)=2833.063 E(IMPR)=181.684 E(VDW )=1516.473 E(ELEC)=-25351.750 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=99.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15931.731 E(kin)=2639.555 temperature=150.497 | | Etotal =-18571.286 grad(E)=19.502 E(BOND)=1307.151 E(ANGL)=809.285 | | E(DIHE)=2834.352 E(IMPR)=180.610 E(VDW )=1461.562 E(ELEC)=-25262.934 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=91.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.291 E(kin)=19.412 temperature=1.107 | | Etotal =21.761 grad(E)=0.146 E(BOND)=19.666 E(ANGL)=14.082 | | E(DIHE)=4.602 E(IMPR)=6.023 E(VDW )=50.255 E(ELEC)=72.268 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=5.566 | | 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)=-15816.330 E(kin)=2664.109 temperature=151.897 | | Etotal =-18480.439 grad(E)=19.710 E(BOND)=1310.423 E(ANGL)=832.344 | | E(DIHE)=2834.010 E(IMPR)=182.532 E(VDW )=1374.391 E(ELEC)=-25112.090 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=90.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.369 E(kin)=36.347 temperature=2.072 | | Etotal =125.980 grad(E)=0.323 E(BOND)=22.382 E(ANGL)=34.532 | | E(DIHE)=5.530 E(IMPR)=7.339 E(VDW )=94.809 E(ELEC)=168.321 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=4.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16019.919 E(kin)=2664.375 temperature=151.912 | | Etotal =-18684.295 grad(E)=19.269 E(BOND)=1276.469 E(ANGL)=785.086 | | E(DIHE)=2838.716 E(IMPR)=179.345 E(VDW )=1480.273 E(ELEC)=-25340.102 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=89.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16008.834 E(kin)=2639.146 temperature=150.473 | | Etotal =-18647.980 grad(E)=19.366 E(BOND)=1301.500 E(ANGL)=809.007 | | E(DIHE)=2837.630 E(IMPR)=174.753 E(VDW )=1497.528 E(ELEC)=-25364.341 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=88.621 | | 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)=17.628 E(kin)=17.606 temperature=1.004 | | Etotal =16.270 grad(E)=0.126 E(BOND)=14.172 E(ANGL)=14.269 | | E(DIHE)=3.333 E(IMPR)=5.710 E(VDW )=11.979 E(ELEC)=15.411 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=5.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15880.498 E(kin)=2655.788 temperature=151.422 | | Etotal =-18536.286 grad(E)=19.595 E(BOND)=1307.449 E(ANGL)=824.565 | | E(DIHE)=2835.217 E(IMPR)=179.939 E(VDW )=1415.437 E(ELEC)=-25196.174 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=90.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.644 E(kin)=33.504 temperature=1.910 | | Etotal =130.026 grad(E)=0.318 E(BOND)=20.460 E(ANGL)=31.367 | | E(DIHE)=5.197 E(IMPR)=7.760 E(VDW )=97.004 E(ELEC)=181.954 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=4.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16038.463 E(kin)=2614.470 temperature=149.067 | | Etotal =-18652.933 grad(E)=19.416 E(BOND)=1303.304 E(ANGL)=812.673 | | E(DIHE)=2831.903 E(IMPR)=184.795 E(VDW )=1424.174 E(ELEC)=-25310.912 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=95.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16028.904 E(kin)=2632.148 temperature=150.074 | | Etotal =-18661.052 grad(E)=19.331 E(BOND)=1298.199 E(ANGL)=814.040 | | E(DIHE)=2836.752 E(IMPR)=177.211 E(VDW )=1459.498 E(ELEC)=-25345.405 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=91.471 | | 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)=4.238 E(kin)=14.505 temperature=0.827 | | Etotal =14.203 grad(E)=0.092 E(BOND)=15.802 E(ANGL)=8.984 | | E(DIHE)=3.851 E(IMPR)=5.198 E(VDW )=23.900 E(ELEC)=24.452 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=6.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15917.600 E(kin)=2649.878 temperature=151.085 | | Etotal =-18567.478 grad(E)=19.529 E(BOND)=1305.136 E(ANGL)=821.933 | | E(DIHE)=2835.600 E(IMPR)=179.257 E(VDW )=1426.452 E(ELEC)=-25233.481 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=90.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.342 E(kin)=31.611 temperature=1.802 | | Etotal =125.097 grad(E)=0.302 E(BOND)=19.810 E(ANGL)=27.908 | | E(DIHE)=4.940 E(IMPR)=7.302 E(VDW )=86.972 E(ELEC)=170.750 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=5.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00530 0.00066 -0.01519 ang. mom. [amu A/ps] : 91572.50029 127515.48407 -78369.01035 kin. ener. [Kcal/mol] : 0.09120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16399.801 E(kin)=2218.845 temperature=126.510 | | Etotal =-18618.647 grad(E)=19.608 E(BOND)=1303.304 E(ANGL)=841.532 | | E(DIHE)=2831.903 E(IMPR)=190.222 E(VDW )=1424.174 E(ELEC)=-25310.912 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=95.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16894.716 E(kin)=2221.029 temperature=126.634 | | Etotal =-19115.745 grad(E)=17.968 E(BOND)=1213.168 E(ANGL)=724.137 | | E(DIHE)=2829.848 E(IMPR)=163.012 E(VDW )=1469.688 E(ELEC)=-25606.639 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=85.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16722.735 E(kin)=2252.255 temperature=128.414 | | Etotal =-18974.990 grad(E)=18.388 E(BOND)=1227.257 E(ANGL)=749.500 | | E(DIHE)=2837.953 E(IMPR)=171.934 E(VDW )=1432.727 E(ELEC)=-25491.843 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=91.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.386 E(kin)=36.552 temperature=2.084 | | Etotal =122.504 grad(E)=0.334 E(BOND)=19.673 E(ANGL)=25.237 | | E(DIHE)=5.168 E(IMPR)=6.599 E(VDW )=26.893 E(ELEC)=99.858 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=4.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16976.978 E(kin)=2204.920 temperature=125.716 | | Etotal =-19181.898 grad(E)=17.887 E(BOND)=1207.682 E(ANGL)=709.139 | | E(DIHE)=2829.736 E(IMPR)=166.477 E(VDW )=1610.680 E(ELEC)=-25803.768 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=92.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16945.133 E(kin)=2202.246 temperature=125.563 | | Etotal =-19147.378 grad(E)=17.960 E(BOND)=1208.994 E(ANGL)=725.293 | | E(DIHE)=2826.092 E(IMPR)=165.400 E(VDW )=1523.073 E(ELEC)=-25693.906 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=90.319 | | 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)=22.057 E(kin)=12.406 temperature=0.707 | | Etotal =22.632 grad(E)=0.167 E(BOND)=10.209 E(ANGL)=11.250 | | E(DIHE)=4.287 E(IMPR)=4.334 E(VDW )=50.308 E(ELEC)=69.726 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=2.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16833.934 E(kin)=2227.250 temperature=126.989 | | Etotal =-19061.184 grad(E)=18.174 E(BOND)=1218.126 E(ANGL)=737.397 | | E(DIHE)=2832.022 E(IMPR)=168.667 E(VDW )=1477.900 E(ELEC)=-25592.874 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=91.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.625 E(kin)=37.016 temperature=2.111 | | Etotal =123.244 grad(E)=0.340 E(BOND)=18.138 E(ANGL)=22.983 | | E(DIHE)=7.597 E(IMPR)=6.468 E(VDW )=60.561 E(ELEC)=132.756 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17000.127 E(kin)=2222.441 temperature=126.715 | | Etotal =-19222.568 grad(E)=17.723 E(BOND)=1201.082 E(ANGL)=714.289 | | E(DIHE)=2824.832 E(IMPR)=158.361 E(VDW )=1581.545 E(ELEC)=-25800.876 | | E(HARM)=0.000 E(CDIH)=8.934 E(NCS )=0.000 E(NOE )=89.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16992.580 E(kin)=2195.349 temperature=125.170 | | Etotal =-19187.929 grad(E)=17.875 E(BOND)=1206.112 E(ANGL)=709.266 | | E(DIHE)=2834.274 E(IMPR)=161.149 E(VDW )=1608.192 E(ELEC)=-25803.304 | | E(HARM)=0.000 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=88.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.581 E(kin)=12.840 temperature=0.732 | | Etotal =13.849 grad(E)=0.138 E(BOND)=12.925 E(ANGL)=11.111 | | E(DIHE)=5.904 E(IMPR)=5.422 E(VDW )=17.845 E(ELEC)=24.049 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=3.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16886.816 E(kin)=2216.616 temperature=126.383 | | Etotal =-19103.432 grad(E)=18.074 E(BOND)=1214.121 E(ANGL)=728.020 | | E(DIHE)=2832.773 E(IMPR)=166.161 E(VDW )=1521.331 E(ELEC)=-25663.018 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=90.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.491 E(kin)=34.563 temperature=1.971 | | Etotal =117.302 grad(E)=0.321 E(BOND)=17.524 E(ANGL)=23.857 | | E(DIHE)=7.157 E(IMPR)=7.089 E(VDW )=79.522 E(ELEC)=147.588 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16982.889 E(kin)=2183.809 temperature=124.512 | | Etotal =-19166.698 grad(E)=17.983 E(BOND)=1207.934 E(ANGL)=707.777 | | E(DIHE)=2838.458 E(IMPR)=178.786 E(VDW )=1523.422 E(ELEC)=-25725.850 | | E(HARM)=0.000 E(CDIH)=9.869 E(NCS )=0.000 E(NOE )=92.905 | | 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)=-17003.467 E(kin)=2189.660 temperature=124.846 | | Etotal =-19193.127 grad(E)=17.846 E(BOND)=1199.684 E(ANGL)=717.472 | | E(DIHE)=2832.222 E(IMPR)=159.900 E(VDW )=1539.141 E(ELEC)=-25738.434 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=89.622 | | 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)=10.690 E(kin)=12.046 temperature=0.687 | | Etotal =16.996 grad(E)=0.097 E(BOND)=14.799 E(ANGL)=11.195 | | E(DIHE)=5.969 E(IMPR)=6.386 E(VDW )=28.471 E(ELEC)=37.217 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16915.979 E(kin)=2209.877 temperature=125.998 | | Etotal =-19125.856 grad(E)=18.017 E(BOND)=1210.512 E(ANGL)=725.383 | | E(DIHE)=2832.635 E(IMPR)=164.596 E(VDW )=1525.784 E(ELEC)=-25681.872 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=90.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.460 E(kin)=32.687 temperature=1.864 | | Etotal =109.090 grad(E)=0.299 E(BOND)=18.004 E(ANGL)=21.887 | | E(DIHE)=6.884 E(IMPR)=7.432 E(VDW )=70.745 E(ELEC)=133.227 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=3.912 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.01421 0.00801 -0.00424 ang. mom. [amu A/ps] : 78500.97701 94064.11589 -17343.04196 kin. ener. [Kcal/mol] : 0.09986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17389.817 E(kin)=1755.006 temperature=100.063 | | Etotal =-19144.823 grad(E)=18.078 E(BOND)=1207.934 E(ANGL)=729.652 | | E(DIHE)=2838.458 E(IMPR)=178.786 E(VDW )=1523.422 E(ELEC)=-25725.850 | | E(HARM)=0.000 E(CDIH)=9.869 E(NCS )=0.000 E(NOE )=92.905 | | 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 788859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17876.199 E(kin)=1778.709 temperature=101.415 | | Etotal =-19654.907 grad(E)=15.982 E(BOND)=1099.221 E(ANGL)=629.400 | | E(DIHE)=2827.396 E(IMPR)=140.960 E(VDW )=1568.778 E(ELEC)=-26016.661 | | E(HARM)=0.000 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=89.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17701.072 E(kin)=1812.844 temperature=103.361 | | Etotal =-19513.916 grad(E)=16.502 E(BOND)=1119.075 E(ANGL)=645.362 | | E(DIHE)=2831.651 E(IMPR)=149.085 E(VDW )=1513.787 E(ELEC)=-25870.095 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=90.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.268 E(kin)=35.238 temperature=2.009 | | Etotal =119.687 grad(E)=0.389 E(BOND)=19.036 E(ANGL)=23.845 | | E(DIHE)=4.381 E(IMPR)=5.794 E(VDW )=22.487 E(ELEC)=88.539 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17947.366 E(kin)=1771.328 temperature=100.994 | | Etotal =-19718.694 grad(E)=15.740 E(BOND)=1101.596 E(ANGL)=595.148 | | E(DIHE)=2821.660 E(IMPR)=145.818 E(VDW )=1638.041 E(ELEC)=-26111.755 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=86.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17915.659 E(kin)=1762.354 temperature=100.482 | | Etotal =-19678.014 grad(E)=16.042 E(BOND)=1101.050 E(ANGL)=615.206 | | E(DIHE)=2824.868 E(IMPR)=143.183 E(VDW )=1611.763 E(ELEC)=-26068.988 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=89.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.289 E(kin)=13.245 temperature=0.755 | | Etotal =22.588 grad(E)=0.218 E(BOND)=16.233 E(ANGL)=11.702 | | E(DIHE)=2.741 E(IMPR)=4.905 E(VDW )=22.267 E(ELEC)=33.563 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=2.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17808.366 E(kin)=1787.599 temperature=101.922 | | Etotal =-19595.965 grad(E)=16.272 E(BOND)=1110.062 E(ANGL)=630.284 | | E(DIHE)=2828.260 E(IMPR)=146.134 E(VDW )=1562.775 E(ELEC)=-25969.542 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=89.779 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.140 E(kin)=36.686 temperature=2.092 | | Etotal =118.952 grad(E)=0.390 E(BOND)=19.854 E(ANGL)=24.085 | | E(DIHE)=4.985 E(IMPR)=6.125 E(VDW )=53.857 E(ELEC)=119.885 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=3.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17952.240 E(kin)=1765.023 temperature=100.634 | | Etotal =-19717.262 grad(E)=15.813 E(BOND)=1097.765 E(ANGL)=591.407 | | E(DIHE)=2826.737 E(IMPR)=141.951 E(VDW )=1621.136 E(ELEC)=-26089.043 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=86.823 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17942.056 E(kin)=1754.484 temperature=100.034 | | Etotal =-19696.540 grad(E)=15.987 E(BOND)=1102.612 E(ANGL)=612.015 | | E(DIHE)=2822.257 E(IMPR)=144.742 E(VDW )=1637.940 E(ELEC)=-26110.595 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=88.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.123 E(kin)=10.658 temperature=0.608 | | Etotal =12.948 grad(E)=0.145 E(BOND)=12.718 E(ANGL)=10.442 | | E(DIHE)=3.429 E(IMPR)=5.124 E(VDW )=9.540 E(ELEC)=15.584 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=2.065 | | 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)=-17852.929 E(kin)=1776.561 temperature=101.292 | | Etotal =-19629.490 grad(E)=16.177 E(BOND)=1107.579 E(ANGL)=624.194 | | E(DIHE)=2826.259 E(IMPR)=145.670 E(VDW )=1587.830 E(ELEC)=-26016.560 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=89.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.901 E(kin)=34.334 temperature=1.958 | | Etotal =108.337 grad(E)=0.356 E(BOND)=18.139 E(ANGL)=22.299 | | E(DIHE)=5.338 E(IMPR)=5.848 E(VDW )=56.741 E(ELEC)=118.676 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=2.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17930.309 E(kin)=1747.333 temperature=99.626 | | Etotal =-19677.642 grad(E)=16.170 E(BOND)=1096.986 E(ANGL)=625.782 | | E(DIHE)=2826.270 E(IMPR)=146.641 E(VDW )=1586.977 E(ELEC)=-26053.958 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=86.348 | | 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)=-17939.816 E(kin)=1751.199 temperature=99.846 | | Etotal =-19691.016 grad(E)=15.988 E(BOND)=1100.116 E(ANGL)=620.631 | | E(DIHE)=2828.903 E(IMPR)=142.278 E(VDW )=1580.831 E(ELEC)=-26058.121 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=88.880 | | 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)=4.849 E(kin)=10.024 temperature=0.572 | | Etotal =9.549 grad(E)=0.091 E(BOND)=12.053 E(ANGL)=9.728 | | E(DIHE)=3.596 E(IMPR)=4.833 E(VDW )=18.057 E(ELEC)=22.771 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=1.546 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17874.651 E(kin)=1770.220 temperature=100.931 | | Etotal =-19644.871 grad(E)=16.130 E(BOND)=1105.713 E(ANGL)=623.303 | | E(DIHE)=2826.920 E(IMPR)=144.822 E(VDW )=1586.080 E(ELEC)=-26026.950 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=89.194 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.235 E(kin)=32.091 temperature=1.830 | | Etotal =97.648 grad(E)=0.322 E(BOND)=17.133 E(ANGL)=19.975 | | E(DIHE)=5.091 E(IMPR)=5.800 E(VDW )=50.053 E(ELEC)=104.959 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=2.648 | | 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] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : -0.00653 -0.00507 0.00898 ang. mom. [amu A/ps] : 14251.75763 42161.33727 34634.11494 kin. ener. [Kcal/mol] : 0.05242 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18367.429 E(kin)=1310.214 temperature=74.703 | | Etotal =-19677.642 grad(E)=16.170 E(BOND)=1096.986 E(ANGL)=625.782 | | E(DIHE)=2826.270 E(IMPR)=146.641 E(VDW )=1586.977 E(ELEC)=-26053.958 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=86.348 | | 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 791272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18829.477 E(kin)=1355.777 temperature=77.301 | | Etotal =-20185.254 grad(E)=13.923 E(BOND)=976.380 E(ANGL)=501.709 | | E(DIHE)=2821.856 E(IMPR)=121.656 E(VDW )=1618.233 E(ELEC)=-26312.745 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=83.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18659.722 E(kin)=1372.130 temperature=78.233 | | Etotal =-20031.852 grad(E)=14.474 E(BOND)=1015.176 E(ANGL)=541.872 | | E(DIHE)=2821.438 E(IMPR)=128.922 E(VDW )=1549.574 E(ELEC)=-26183.617 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=89.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.375 E(kin)=31.781 temperature=1.812 | | Etotal =117.263 grad(E)=0.420 E(BOND)=22.901 E(ANGL)=23.640 | | E(DIHE)=3.739 E(IMPR)=6.535 E(VDW )=29.521 E(ELEC)=80.740 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=2.464 | | 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 791737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18901.816 E(kin)=1313.824 temperature=74.909 | | Etotal =-20215.640 grad(E)=13.781 E(BOND)=993.892 E(ANGL)=497.365 | | E(DIHE)=2824.659 E(IMPR)=119.858 E(VDW )=1703.854 E(ELEC)=-26448.414 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=89.489 | | 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)=-18878.026 E(kin)=1323.006 temperature=75.432 | | Etotal =-20201.032 grad(E)=13.928 E(BOND)=997.507 E(ANGL)=516.065 | | E(DIHE)=2819.441 E(IMPR)=121.812 E(VDW )=1668.186 E(ELEC)=-26415.915 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=86.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.705 E(kin)=12.804 temperature=0.730 | | Etotal =17.260 grad(E)=0.151 E(BOND)=13.296 E(ANGL)=10.250 | | E(DIHE)=3.946 E(IMPR)=2.845 E(VDW )=24.267 E(ELEC)=40.655 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=2.864 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18768.874 E(kin)=1347.568 temperature=76.833 | | Etotal =-20116.442 grad(E)=14.201 E(BOND)=1006.342 E(ANGL)=528.968 | | E(DIHE)=2820.440 E(IMPR)=125.367 E(VDW )=1608.880 E(ELEC)=-26299.766 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=88.189 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.540 E(kin)=34.500 temperature=1.967 | | Etotal =119.079 grad(E)=0.417 E(BOND)=20.704 E(ANGL)=22.326 | | E(DIHE)=3.972 E(IMPR)=6.167 E(VDW )=65.172 E(ELEC)=132.576 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=3.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18882.526 E(kin)=1316.238 temperature=75.047 | | Etotal =-20198.765 grad(E)=13.824 E(BOND)=984.568 E(ANGL)=515.047 | | E(DIHE)=2821.811 E(IMPR)=119.080 E(VDW )=1634.056 E(ELEC)=-26372.490 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=94.016 | | 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)=-18891.399 E(kin)=1313.369 temperature=74.883 | | Etotal =-20204.768 grad(E)=13.894 E(BOND)=992.743 E(ANGL)=518.478 | | E(DIHE)=2818.627 E(IMPR)=121.741 E(VDW )=1678.166 E(ELEC)=-26426.426 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=86.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.647 E(kin)=10.244 temperature=0.584 | | Etotal =11.171 grad(E)=0.129 E(BOND)=11.890 E(ANGL)=10.980 | | E(DIHE)=2.971 E(IMPR)=5.116 E(VDW )=21.448 E(ELEC)=30.190 | | E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=3.318 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18809.715 E(kin)=1336.168 temperature=76.183 | | Etotal =-20145.884 grad(E)=14.098 E(BOND)=1001.809 E(ANGL)=525.472 | | E(DIHE)=2819.835 E(IMPR)=124.158 E(VDW )=1631.975 E(ELEC)=-26341.986 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=87.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.373 E(kin)=32.991 temperature=1.881 | | Etotal =105.964 grad(E)=0.378 E(BOND)=19.339 E(ANGL)=19.924 | | E(DIHE)=3.767 E(IMPR)=6.083 E(VDW )=63.653 E(ELEC)=124.846 | | E(HARM)=0.000 E(CDIH)=0.923 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 793686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18861.811 E(kin)=1299.050 temperature=74.067 | | Etotal =-20160.861 grad(E)=14.115 E(BOND)=1003.970 E(ANGL)=542.892 | | E(DIHE)=2817.421 E(IMPR)=123.977 E(VDW )=1646.190 E(ELEC)=-26394.818 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=92.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18870.306 E(kin)=1312.637 temperature=74.841 | | Etotal =-20182.942 grad(E)=13.960 E(BOND)=996.385 E(ANGL)=519.797 | | E(DIHE)=2821.437 E(IMPR)=122.745 E(VDW )=1623.429 E(ELEC)=-26361.252 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=88.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.322 E(kin)=10.130 temperature=0.578 | | Etotal =9.865 grad(E)=0.101 E(BOND)=11.784 E(ANGL)=8.521 | | E(DIHE)=3.156 E(IMPR)=2.820 E(VDW )=16.387 E(ELEC)=17.531 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=3.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18824.863 E(kin)=1330.285 temperature=75.848 | | Etotal =-20155.148 grad(E)=14.064 E(BOND)=1000.453 E(ANGL)=524.053 | | E(DIHE)=2820.236 E(IMPR)=123.805 E(VDW )=1629.839 E(ELEC)=-26346.802 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=87.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.311 E(kin)=30.753 temperature=1.753 | | Etotal =93.291 grad(E)=0.336 E(BOND)=17.909 E(ANGL)=17.942 | | E(DIHE)=3.690 E(IMPR)=5.488 E(VDW )=55.854 E(ELEC)=108.795 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=3.391 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00629 0.00857 0.00055 ang. mom. [amu A/ps] : 26297.00914 -66226.19936 77477.93898 kin. ener. [Kcal/mol] : 0.03982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19280.758 E(kin)=880.103 temperature=50.180 | | Etotal =-20160.861 grad(E)=14.115 E(BOND)=1003.970 E(ANGL)=542.892 | | E(DIHE)=2817.421 E(IMPR)=123.977 E(VDW )=1646.190 E(ELEC)=-26394.818 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=92.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19755.580 E(kin)=910.197 temperature=51.896 | | Etotal =-20665.777 grad(E)=11.463 E(BOND)=889.486 E(ANGL)=424.167 | | E(DIHE)=2809.286 E(IMPR)=102.455 E(VDW )=1660.520 E(ELEC)=-26645.811 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=89.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19588.704 E(kin)=934.932 temperature=53.306 | | Etotal =-20523.637 grad(E)=11.935 E(BOND)=907.425 E(ANGL)=447.938 | | E(DIHE)=2815.949 E(IMPR)=102.867 E(VDW )=1640.571 E(ELEC)=-26530.024 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=86.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.661 E(kin)=34.985 temperature=1.995 | | Etotal =113.427 grad(E)=0.518 E(BOND)=18.699 E(ANGL)=25.050 | | E(DIHE)=3.841 E(IMPR)=5.746 E(VDW )=18.994 E(ELEC)=81.414 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19823.752 E(kin)=880.592 temperature=50.208 | | Etotal =-20704.344 grad(E)=11.136 E(BOND)=888.258 E(ANGL)=396.943 | | E(DIHE)=2809.660 E(IMPR)=97.173 E(VDW )=1758.092 E(ELEC)=-26752.193 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=93.184 | | 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)=-19802.009 E(kin)=884.350 temperature=50.422 | | Etotal =-20686.359 grad(E)=11.282 E(BOND)=886.264 E(ANGL)=419.733 | | E(DIHE)=2807.943 E(IMPR)=97.013 E(VDW )=1730.563 E(ELEC)=-26719.341 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=86.346 | | 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)=15.662 E(kin)=11.467 temperature=0.654 | | Etotal =14.850 grad(E)=0.183 E(BOND)=11.288 E(ANGL)=11.192 | | E(DIHE)=2.831 E(IMPR)=3.555 E(VDW )=29.742 E(ELEC)=41.368 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=3.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19695.357 E(kin)=909.641 temperature=51.864 | | Etotal =-20604.998 grad(E)=11.608 E(BOND)=896.844 E(ANGL)=433.835 | | E(DIHE)=2811.946 E(IMPR)=99.940 E(VDW )=1685.567 E(ELEC)=-26624.683 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=86.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.736 E(kin)=36.296 temperature=2.069 | | Etotal =114.729 grad(E)=0.508 E(BOND)=18.721 E(ANGL)=23.985 | | E(DIHE)=5.235 E(IMPR)=5.603 E(VDW )=51.452 E(ELEC)=114.586 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=3.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19831.747 E(kin)=891.490 temperature=50.829 | | Etotal =-20723.237 grad(E)=11.068 E(BOND)=863.152 E(ANGL)=414.436 | | E(DIHE)=2815.879 E(IMPR)=93.216 E(VDW )=1704.244 E(ELEC)=-26699.649 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=81.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19833.773 E(kin)=878.220 temperature=50.073 | | Etotal =-20711.993 grad(E)=11.177 E(BOND)=885.322 E(ANGL)=417.749 | | E(DIHE)=2813.782 E(IMPR)=93.450 E(VDW )=1744.958 E(ELEC)=-26757.296 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=85.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.527 E(kin)=8.701 temperature=0.496 | | Etotal =8.437 grad(E)=0.103 E(BOND)=9.009 E(ANGL)=6.980 | | E(DIHE)=3.799 E(IMPR)=2.072 E(VDW )=17.245 E(ELEC)=21.924 | | E(HARM)=0.000 E(CDIH)=0.676 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19741.496 E(kin)=899.167 temperature=51.267 | | Etotal =-20640.663 grad(E)=11.465 E(BOND)=893.003 E(ANGL)=428.473 | | E(DIHE)=2812.558 E(IMPR)=97.777 E(VDW )=1705.364 E(ELEC)=-26668.887 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=86.046 | | 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)=136.450 E(kin)=33.509 temperature=1.911 | | Etotal =106.503 grad(E)=0.465 E(BOND)=17.035 E(ANGL)=21.384 | | E(DIHE)=4.882 E(IMPR)=5.632 E(VDW )=51.457 E(ELEC)=113.232 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=3.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19802.945 E(kin)=859.877 temperature=49.027 | | Etotal =-20662.822 grad(E)=11.310 E(BOND)=893.358 E(ANGL)=428.991 | | E(DIHE)=2816.365 E(IMPR)=103.759 E(VDW )=1646.583 E(ELEC)=-26644.723 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=86.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19814.166 E(kin)=872.838 temperature=49.766 | | Etotal =-20687.004 grad(E)=11.225 E(BOND)=882.894 E(ANGL)=420.853 | | E(DIHE)=2815.766 E(IMPR)=97.396 E(VDW )=1646.529 E(ELEC)=-26641.212 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=85.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.237 E(kin)=6.356 temperature=0.362 | | Etotal =10.488 grad(E)=0.076 E(BOND)=9.334 E(ANGL)=7.682 | | E(DIHE)=1.605 E(IMPR)=4.785 E(VDW )=20.910 E(ELEC)=29.233 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=2.762 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19759.663 E(kin)=892.585 temperature=50.892 | | Etotal =-20652.248 grad(E)=11.405 E(BOND)=890.476 E(ANGL)=426.568 | | E(DIHE)=2813.360 E(IMPR)=97.682 E(VDW )=1690.655 E(ELEC)=-26661.968 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=85.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.394 E(kin)=31.341 temperature=1.787 | | Etotal =94.537 grad(E)=0.418 E(BOND)=16.081 E(ANGL)=19.199 | | E(DIHE)=4.522 E(IMPR)=5.435 E(VDW )=52.385 E(ELEC)=99.867 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 SELRPN: 979 atoms have been selected out of 5884 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 SELRPN: 5884 atoms have been selected out of 5884 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 SELRPN: 10 atoms have been selected out of 5884 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 SELRPN: 7 atoms have been selected out of 5884 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 SELRPN: 12 atoms have been selected out of 5884 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 SELRPN: 5 atoms have been selected out of 5884 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 119 atoms have been selected out of 5884 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 SELRPN: 124 atoms have been selected out of 5884 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5884 atoms have been selected out of 5884 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17652 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00336 0.01488 -0.01487 ang. mom. [amu A/ps] : 1743.10443 -33979.63366 54210.99257 kin. ener. [Kcal/mol] : 0.15963 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20222.525 E(kin)=440.297 temperature=25.104 | | Etotal =-20662.822 grad(E)=11.310 E(BOND)=893.358 E(ANGL)=428.991 | | E(DIHE)=2816.365 E(IMPR)=103.759 E(VDW )=1646.583 E(ELEC)=-26644.723 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=86.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20708.407 E(kin)=461.883 temperature=26.335 | | Etotal =-21170.290 grad(E)=7.830 E(BOND)=781.193 E(ANGL)=327.327 | | E(DIHE)=2811.691 E(IMPR)=72.538 E(VDW )=1733.128 E(ELEC)=-26982.493 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=81.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20529.304 E(kin)=497.781 temperature=28.381 | | Etotal =-21027.085 grad(E)=8.600 E(BOND)=796.696 E(ANGL)=348.648 | | E(DIHE)=2814.170 E(IMPR)=79.328 E(VDW )=1643.533 E(ELEC)=-26797.281 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=83.436 | | 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)=148.290 E(kin)=31.620 temperature=1.803 | | Etotal =122.664 grad(E)=0.712 E(BOND)=18.117 E(ANGL)=21.296 | | E(DIHE)=1.735 E(IMPR)=6.045 E(VDW )=35.916 E(ELEC)=107.885 | | E(HARM)=0.000 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=1.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20768.276 E(kin)=440.230 temperature=25.100 | | Etotal =-21208.507 grad(E)=7.559 E(BOND)=787.102 E(ANGL)=310.773 | | E(DIHE)=2804.685 E(IMPR)=73.580 E(VDW )=1849.490 E(ELEC)=-27122.534 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=84.302 | | 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)=-20744.548 E(kin)=445.175 temperature=25.382 | | Etotal =-21189.723 grad(E)=7.726 E(BOND)=781.397 E(ANGL)=322.659 | | E(DIHE)=2808.779 E(IMPR)=73.641 E(VDW )=1816.016 E(ELEC)=-27081.003 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=84.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.853 E(kin)=8.464 temperature=0.483 | | Etotal =15.074 grad(E)=0.213 E(BOND)=8.564 E(ANGL)=6.973 | | E(DIHE)=3.027 E(IMPR)=1.534 E(VDW )=29.872 E(ELEC)=38.048 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=1.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20636.926 E(kin)=471.478 temperature=26.882 | | Etotal =-21108.404 grad(E)=8.163 E(BOND)=789.046 E(ANGL)=335.653 | | E(DIHE)=2811.475 E(IMPR)=76.485 E(VDW )=1729.775 E(ELEC)=-26939.142 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=84.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.624 E(kin)=35.037 temperature=1.998 | | Etotal =119.372 grad(E)=0.684 E(BOND)=16.103 E(ANGL)=20.492 | | E(DIHE)=3.654 E(IMPR)=5.247 E(VDW )=92.351 E(ELEC)=163.303 | | E(HARM)=0.000 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=1.651 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20757.928 E(kin)=445.426 temperature=25.396 | | Etotal =-21203.354 grad(E)=7.576 E(BOND)=779.627 E(ANGL)=318.139 | | E(DIHE)=2806.100 E(IMPR)=76.614 E(VDW )=1775.171 E(ELEC)=-27048.444 | | E(HARM)=0.000 E(CDIH)=3.965 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20765.984 E(kin)=437.352 temperature=24.936 | | Etotal =-21203.336 grad(E)=7.636 E(BOND)=778.344 E(ANGL)=321.312 | | E(DIHE)=2804.782 E(IMPR)=73.971 E(VDW )=1811.589 E(ELEC)=-27081.544 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=83.862 | | 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)=5.228 E(kin)=6.167 temperature=0.352 | | Etotal =8.208 grad(E)=0.140 E(BOND)=7.873 E(ANGL)=4.625 | | E(DIHE)=1.199 E(IMPR)=2.808 E(VDW )=26.158 E(ELEC)=34.632 | | E(HARM)=0.000 E(CDIH)=0.358 E(NCS )=0.000 E(NOE )=1.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20679.946 E(kin)=460.103 temperature=26.233 | | Etotal =-21140.048 grad(E)=7.987 E(BOND)=785.479 E(ANGL)=330.873 | | E(DIHE)=2809.244 E(IMPR)=75.647 E(VDW )=1757.046 E(ELEC)=-26986.610 | | E(HARM)=0.000 E(CDIH)=4.263 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.243 E(kin)=33.013 temperature=1.882 | | Etotal =107.354 grad(E)=0.616 E(BOND)=14.798 E(ANGL)=18.242 | | E(DIHE)=4.397 E(IMPR)=4.731 E(VDW )=86.031 E(ELEC)=150.614 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=1.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20726.831 E(kin)=426.219 temperature=24.301 | | Etotal =-21153.050 grad(E)=8.178 E(BOND)=795.217 E(ANGL)=337.704 | | E(DIHE)=2810.252 E(IMPR)=80.382 E(VDW )=1784.552 E(ELEC)=-27054.896 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=87.388 | | 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)=-20743.962 E(kin)=434.568 temperature=24.777 | | Etotal =-21178.530 grad(E)=7.729 E(BOND)=781.241 E(ANGL)=325.472 | | E(DIHE)=2808.767 E(IMPR)=74.985 E(VDW )=1770.328 E(ELEC)=-27028.371 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=84.513 | | 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)=9.480 E(kin)=4.934 temperature=0.281 | | Etotal =11.093 grad(E)=0.174 E(BOND)=6.034 E(ANGL)=5.631 | | E(DIHE)=1.518 E(IMPR)=2.219 E(VDW )=5.811 E(ELEC)=12.060 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=2.093 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20695.950 E(kin)=453.719 temperature=25.869 | | Etotal =-21149.669 grad(E)=7.923 E(BOND)=784.419 E(ANGL)=329.523 | | E(DIHE)=2809.124 E(IMPR)=75.481 E(VDW )=1760.367 E(ELEC)=-26997.050 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=84.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.137 E(kin)=30.753 temperature=1.753 | | Etotal =94.615 grad(E)=0.552 E(BOND)=13.293 E(ANGL)=16.217 | | E(DIHE)=3.889 E(IMPR)=4.255 E(VDW )=74.783 E(ELEC)=131.821 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=1.695 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -27.85708 28.84919 -3.29755 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17652 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21153.050 grad(E)=8.178 E(BOND)=795.217 E(ANGL)=337.704 | | E(DIHE)=2810.252 E(IMPR)=80.382 E(VDW )=1784.552 E(ELEC)=-27054.896 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=87.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21161.108 grad(E)=7.939 E(BOND)=791.219 E(ANGL)=334.275 | | E(DIHE)=2810.217 E(IMPR)=79.710 E(VDW )=1784.437 E(ELEC)=-27054.622 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=87.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21222.809 grad(E)=5.915 E(BOND)=759.506 E(ANGL)=308.494 | | E(DIHE)=2809.931 E(IMPR)=74.983 E(VDW )=1783.481 E(ELEC)=-27052.154 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=87.063 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.151 grad(E)=4.374 E(BOND)=712.428 E(ANGL)=284.469 | | E(DIHE)=2809.475 E(IMPR)=74.008 E(VDW )=1781.598 E(ELEC)=-27045.573 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=86.318 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21317.174 grad(E)=6.240 E(BOND)=689.197 E(ANGL)=275.281 | | E(DIHE)=2809.414 E(IMPR)=83.626 E(VDW )=1778.917 E(ELEC)=-27044.325 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=85.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21321.168 grad(E)=4.398 E(BOND)=693.512 E(ANGL)=277.208 | | E(DIHE)=2809.412 E(IMPR)=72.860 E(VDW )=1779.601 E(ELEC)=-27044.662 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=85.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21356.035 grad(E)=2.320 E(BOND)=681.476 E(ANGL)=267.454 | | E(DIHE)=2809.816 E(IMPR)=64.109 E(VDW )=1776.616 E(ELEC)=-27045.870 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=85.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21357.506 grad(E)=2.684 E(BOND)=681.592 E(ANGL)=266.383 | | E(DIHE)=2809.942 E(IMPR)=64.566 E(VDW )=1775.935 E(ELEC)=-27046.177 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=85.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21370.785 grad(E)=2.726 E(BOND)=678.991 E(ANGL)=262.564 | | E(DIHE)=2809.869 E(IMPR)=63.076 E(VDW )=1773.822 E(ELEC)=-27048.829 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=84.655 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21370.789 grad(E)=2.675 E(BOND)=678.999 E(ANGL)=262.607 | | E(DIHE)=2809.869 E(IMPR)=62.923 E(VDW )=1773.860 E(ELEC)=-27048.779 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=84.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21384.239 grad(E)=2.858 E(BOND)=676.502 E(ANGL)=258.719 | | E(DIHE)=2809.651 E(IMPR)=63.518 E(VDW )=1770.823 E(ELEC)=-27052.690 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=84.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21384.244 grad(E)=2.913 E(BOND)=676.509 E(ANGL)=258.675 | | E(DIHE)=2809.648 E(IMPR)=63.694 E(VDW )=1770.766 E(ELEC)=-27052.766 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=84.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21400.674 grad(E)=2.042 E(BOND)=675.664 E(ANGL)=255.276 | | E(DIHE)=2809.812 E(IMPR)=59.940 E(VDW )=1767.091 E(ELEC)=-27057.390 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=84.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21401.518 grad(E)=2.489 E(BOND)=676.391 E(ANGL)=254.922 | | E(DIHE)=2809.878 E(IMPR)=60.999 E(VDW )=1766.125 E(ELEC)=-27058.695 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=83.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21413.424 grad(E)=2.606 E(BOND)=675.809 E(ANGL)=251.724 | | E(DIHE)=2810.347 E(IMPR)=61.148 E(VDW )=1762.502 E(ELEC)=-27063.770 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=83.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21413.461 grad(E)=2.465 E(BOND)=675.703 E(ANGL)=251.808 | | E(DIHE)=2810.320 E(IMPR)=60.717 E(VDW )=1762.680 E(ELEC)=-27063.505 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=83.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21428.471 grad(E)=1.866 E(BOND)=676.012 E(ANGL)=249.351 | | E(DIHE)=2810.291 E(IMPR)=58.031 E(VDW )=1759.355 E(ELEC)=-27070.231 | | E(HARM)=0.000 E(CDIH)=4.881 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21429.764 grad(E)=2.410 E(BOND)=677.492 E(ANGL)=249.195 | | E(DIHE)=2810.308 E(IMPR)=59.182 E(VDW )=1758.199 E(ELEC)=-27072.852 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=83.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21448.700 grad(E)=1.959 E(BOND)=677.942 E(ANGL)=249.020 | | E(DIHE)=2810.115 E(IMPR)=57.971 E(VDW )=1754.137 E(ELEC)=-27086.131 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=83.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21449.624 grad(E)=2.406 E(BOND)=679.393 E(ANGL)=250.031 | | E(DIHE)=2810.082 E(IMPR)=59.243 E(VDW )=1753.226 E(ELEC)=-27089.766 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=83.745 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21453.815 grad(E)=5.136 E(BOND)=684.711 E(ANGL)=250.612 | | E(DIHE)=2809.368 E(IMPR)=70.084 E(VDW )=1749.886 E(ELEC)=-27106.555 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=83.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21460.690 grad(E)=2.672 E(BOND)=680.479 E(ANGL)=249.528 | | E(DIHE)=2809.658 E(IMPR)=59.624 E(VDW )=1751.097 E(ELEC)=-27099.169 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=83.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21470.340 grad(E)=2.016 E(BOND)=683.424 E(ANGL)=248.000 | | E(DIHE)=2809.267 E(IMPR)=58.813 E(VDW )=1749.565 E(ELEC)=-27107.555 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=83.486 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21470.500 grad(E)=1.762 E(BOND)=682.766 E(ANGL)=248.022 | | E(DIHE)=2809.308 E(IMPR)=58.174 E(VDW )=1749.702 E(ELEC)=-27106.607 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=83.502 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21476.555 grad(E)=1.256 E(BOND)=682.040 E(ANGL)=246.574 | | E(DIHE)=2809.339 E(IMPR)=56.985 E(VDW )=1749.201 E(ELEC)=-27108.698 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=83.340 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21477.847 grad(E)=1.747 E(BOND)=682.328 E(ANGL)=245.993 | | E(DIHE)=2809.375 E(IMPR)=57.821 E(VDW )=1748.914 E(ELEC)=-27110.203 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=83.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21483.795 grad(E)=2.487 E(BOND)=680.505 E(ANGL)=244.967 | | E(DIHE)=2809.224 E(IMPR)=59.447 E(VDW )=1748.310 E(ELEC)=-27113.531 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=82.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21483.987 grad(E)=2.096 E(BOND)=680.588 E(ANGL)=245.007 | | E(DIHE)=2809.243 E(IMPR)=58.455 E(VDW )=1748.377 E(ELEC)=-27113.031 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=82.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21492.207 grad(E)=1.333 E(BOND)=678.842 E(ANGL)=245.004 | | E(DIHE)=2808.884 E(IMPR)=56.928 E(VDW )=1748.000 E(ELEC)=-27116.635 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=82.416 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21493.273 grad(E)=1.705 E(BOND)=678.752 E(ANGL)=245.564 | | E(DIHE)=2808.718 E(IMPR)=57.763 E(VDW )=1747.920 E(ELEC)=-27118.476 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=82.210 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.612 grad(E)=1.098 E(BOND)=676.926 E(ANGL)=245.539 | | E(DIHE)=2808.384 E(IMPR)=56.830 E(VDW )=1747.647 E(ELEC)=-27123.112 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=81.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21502.823 grad(E)=1.419 E(BOND)=677.197 E(ANGL)=246.184 | | E(DIHE)=2808.224 E(IMPR)=57.577 E(VDW )=1747.631 E(ELEC)=-27125.668 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=81.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21507.196 grad(E)=2.314 E(BOND)=676.325 E(ANGL)=244.805 | | E(DIHE)=2808.206 E(IMPR)=58.928 E(VDW )=1747.426 E(ELEC)=-27128.990 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=81.850 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21507.762 grad(E)=1.692 E(BOND)=676.140 E(ANGL)=244.905 | | E(DIHE)=2808.204 E(IMPR)=57.625 E(VDW )=1747.442 E(ELEC)=-27128.153 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=81.834 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21511.442 grad(E)=1.912 E(BOND)=675.775 E(ANGL)=243.891 | | E(DIHE)=2808.087 E(IMPR)=57.952 E(VDW )=1747.418 E(ELEC)=-27130.791 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=81.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21511.698 grad(E)=1.484 E(BOND)=675.695 E(ANGL)=243.988 | | E(DIHE)=2808.108 E(IMPR)=57.173 E(VDW )=1747.406 E(ELEC)=-27130.258 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=81.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.515 grad(E)=1.107 E(BOND)=675.180 E(ANGL)=243.340 | | E(DIHE)=2807.826 E(IMPR)=56.473 E(VDW )=1747.381 E(ELEC)=-27133.008 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=82.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.090 grad(E)=1.651 E(BOND)=675.766 E(ANGL)=243.312 | | E(DIHE)=2807.451 E(IMPR)=57.344 E(VDW )=1747.501 E(ELEC)=-27136.937 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=82.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21522.439 grad(E)=2.649 E(BOND)=678.586 E(ANGL)=244.700 | | E(DIHE)=2806.936 E(IMPR)=59.768 E(VDW )=1747.884 E(ELEC)=-27147.160 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=82.642 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21523.868 grad(E)=1.610 E(BOND)=677.181 E(ANGL)=243.936 | | E(DIHE)=2807.106 E(IMPR)=57.081 E(VDW )=1747.684 E(ELEC)=-27143.561 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=82.501 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21529.232 grad(E)=1.262 E(BOND)=678.850 E(ANGL)=244.247 | | E(DIHE)=2806.814 E(IMPR)=56.821 E(VDW )=1748.066 E(ELEC)=-27151.019 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=82.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21529.417 grad(E)=1.501 E(BOND)=679.483 E(ANGL)=244.479 | | E(DIHE)=2806.756 E(IMPR)=57.300 E(VDW )=1748.182 E(ELEC)=-27152.677 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=82.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21534.216 grad(E)=1.491 E(BOND)=680.666 E(ANGL)=243.357 | | E(DIHE)=2806.549 E(IMPR)=57.466 E(VDW )=1749.153 E(ELEC)=-27158.725 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=83.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21534.216 grad(E)=1.481 E(BOND)=680.651 E(ANGL)=243.360 | | E(DIHE)=2806.550 E(IMPR)=57.444 E(VDW )=1749.145 E(ELEC)=-27158.684 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=83.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.406 grad(E)=1.544 E(BOND)=681.076 E(ANGL)=241.421 | | E(DIHE)=2806.648 E(IMPR)=57.616 E(VDW )=1750.381 E(ELEC)=-27163.097 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=83.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21538.449 grad(E)=1.398 E(BOND)=680.944 E(ANGL)=241.540 | | E(DIHE)=2806.637 E(IMPR)=57.345 E(VDW )=1750.258 E(ELEC)=-27162.698 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=83.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21542.636 grad(E)=1.203 E(BOND)=681.166 E(ANGL)=240.373 | | E(DIHE)=2806.518 E(IMPR)=56.816 E(VDW )=1751.317 E(ELEC)=-27166.475 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=83.417 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21542.686 grad(E)=1.338 E(BOND)=681.304 E(ANGL)=240.298 | | E(DIHE)=2806.505 E(IMPR)=57.012 E(VDW )=1751.459 E(ELEC)=-27166.931 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=83.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21544.885 grad(E)=1.997 E(BOND)=681.834 E(ANGL)=240.245 | | E(DIHE)=2806.189 E(IMPR)=58.297 E(VDW )=1752.748 E(ELEC)=-27171.887 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=83.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21545.399 grad(E)=1.330 E(BOND)=681.481 E(ANGL)=240.156 | | E(DIHE)=2806.281 E(IMPR)=57.060 E(VDW )=1752.335 E(ELEC)=-27170.389 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=83.454 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21549.014 grad(E)=0.892 E(BOND)=681.588 E(ANGL)=240.540 | | E(DIHE)=2806.145 E(IMPR)=56.074 E(VDW )=1753.396 E(ELEC)=-27174.425 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=83.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21549.541 grad(E)=1.172 E(BOND)=682.082 E(ANGL)=241.040 | | E(DIHE)=2806.079 E(IMPR)=56.208 E(VDW )=1754.029 E(ELEC)=-27176.656 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=83.487 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21553.719 grad(E)=1.039 E(BOND)=680.597 E(ANGL)=240.736 | | E(DIHE)=2806.030 E(IMPR)=55.699 E(VDW )=1755.621 E(ELEC)=-27180.012 | | E(HARM)=0.000 E(CDIH)=4.081 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21554.119 grad(E)=1.389 E(BOND)=680.352 E(ANGL)=240.860 | | E(DIHE)=2806.020 E(IMPR)=56.124 E(VDW )=1756.336 E(ELEC)=-27181.413 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=83.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21556.062 grad(E)=2.049 E(BOND)=678.650 E(ANGL)=240.069 | | E(DIHE)=2805.711 E(IMPR)=57.628 E(VDW )=1758.872 E(ELEC)=-27184.618 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=83.624 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21557.024 grad(E)=1.195 E(BOND)=678.974 E(ANGL)=240.145 | | E(DIHE)=2805.816 E(IMPR)=55.974 E(VDW )=1757.907 E(ELEC)=-27183.452 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=83.594 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21559.781 grad(E)=0.787 E(BOND)=677.944 E(ANGL)=239.411 | | E(DIHE)=2805.636 E(IMPR)=55.642 E(VDW )=1759.110 E(ELEC)=-27185.219 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=83.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21560.032 grad(E)=0.992 E(BOND)=677.744 E(ANGL)=239.256 | | E(DIHE)=2805.570 E(IMPR)=55.975 E(VDW )=1759.620 E(ELEC)=-27185.936 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=83.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21562.700 grad(E)=0.788 E(BOND)=677.380 E(ANGL)=239.099 | | E(DIHE)=2805.454 E(IMPR)=55.809 E(VDW )=1760.905 E(ELEC)=-27189.196 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=83.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21562.934 grad(E)=1.028 E(BOND)=677.475 E(ANGL)=239.195 | | E(DIHE)=2805.414 E(IMPR)=56.133 E(VDW )=1761.436 E(ELEC)=-27190.487 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=83.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21564.093 grad(E)=2.040 E(BOND)=677.977 E(ANGL)=239.567 | | E(DIHE)=2805.192 E(IMPR)=58.086 E(VDW )=1763.401 E(ELEC)=-27196.234 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=83.844 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21564.747 grad(E)=1.215 E(BOND)=677.627 E(ANGL)=239.328 | | E(DIHE)=2805.271 E(IMPR)=56.555 E(VDW )=1762.645 E(ELEC)=-27194.079 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=83.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-21567.325 grad(E)=0.766 E(BOND)=678.038 E(ANGL)=239.459 | | E(DIHE)=2805.186 E(IMPR)=56.055 E(VDW )=1763.830 E(ELEC)=-27197.781 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=83.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21567.886 grad(E)=0.979 E(BOND)=678.754 E(ANGL)=239.801 | | E(DIHE)=2805.135 E(IMPR)=56.279 E(VDW )=1764.736 E(ELEC)=-27200.483 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=83.900 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21570.476 grad(E)=0.850 E(BOND)=678.755 E(ANGL)=239.175 | | E(DIHE)=2805.233 E(IMPR)=55.980 E(VDW )=1765.887 E(ELEC)=-27203.346 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=83.887 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21570.673 grad(E)=1.102 E(BOND)=678.964 E(ANGL)=239.085 | | E(DIHE)=2805.273 E(IMPR)=56.229 E(VDW )=1766.324 E(ELEC)=-27204.380 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=83.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21572.279 grad(E)=1.360 E(BOND)=679.940 E(ANGL)=238.509 | | E(DIHE)=2805.157 E(IMPR)=56.681 E(VDW )=1768.020 E(ELEC)=-27208.371 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=83.809 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21572.629 grad(E)=0.898 E(BOND)=679.480 E(ANGL)=238.580 | | E(DIHE)=2805.187 E(IMPR)=56.019 E(VDW )=1767.498 E(ELEC)=-27207.187 | | E(HARM)=0.000 E(CDIH)=3.963 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.562 grad(E)=0.699 E(BOND)=679.867 E(ANGL)=238.264 | | E(DIHE)=2805.124 E(IMPR)=56.006 E(VDW )=1768.404 E(ELEC)=-27209.966 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=83.782 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21575.184 grad(E)=1.065 E(BOND)=680.636 E(ANGL)=238.197 | | E(DIHE)=2805.071 E(IMPR)=56.549 E(VDW )=1769.325 E(ELEC)=-27212.666 | | E(HARM)=0.000 E(CDIH)=3.966 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21576.517 grad(E)=1.544 E(BOND)=681.961 E(ANGL)=238.564 | | E(DIHE)=2805.236 E(IMPR)=57.238 E(VDW )=1771.299 E(ELEC)=-27218.418 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=83.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21576.912 grad(E)=0.987 E(BOND)=681.409 E(ANGL)=238.361 | | E(DIHE)=2805.179 E(IMPR)=56.424 E(VDW )=1770.642 E(ELEC)=-27216.560 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=83.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21578.971 grad(E)=0.682 E(BOND)=681.307 E(ANGL)=238.443 | | E(DIHE)=2805.241 E(IMPR)=56.112 E(VDW )=1771.832 E(ELEC)=-27219.443 | | E(HARM)=0.000 E(CDIH)=3.927 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21579.339 grad(E)=0.922 E(BOND)=681.519 E(ANGL)=238.666 | | E(DIHE)=2805.288 E(IMPR)=56.357 E(VDW )=1772.620 E(ELEC)=-27221.274 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=83.570 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21580.982 grad(E)=1.331 E(BOND)=680.536 E(ANGL)=238.522 | | E(DIHE)=2804.962 E(IMPR)=56.782 E(VDW )=1774.590 E(ELEC)=-27223.719 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=83.432 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21581.069 grad(E)=1.073 E(BOND)=680.648 E(ANGL)=238.502 | | E(DIHE)=2805.019 E(IMPR)=56.446 E(VDW )=1774.219 E(ELEC)=-27223.272 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=83.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21582.895 grad(E)=0.830 E(BOND)=679.574 E(ANGL)=238.384 | | E(DIHE)=2804.693 E(IMPR)=56.239 E(VDW )=1775.942 E(ELEC)=-27224.976 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=83.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21582.901 grad(E)=0.876 E(BOND)=679.532 E(ANGL)=238.390 | | E(DIHE)=2804.675 E(IMPR)=56.289 E(VDW )=1776.045 E(ELEC)=-27225.075 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=83.323 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21584.637 grad(E)=0.575 E(BOND)=678.845 E(ANGL)=238.406 | | E(DIHE)=2804.540 E(IMPR)=55.935 E(VDW )=1777.331 E(ELEC)=-27226.837 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=83.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21585.013 grad(E)=0.761 E(BOND)=678.619 E(ANGL)=238.576 | | E(DIHE)=2804.449 E(IMPR)=56.083 E(VDW )=1778.296 E(ELEC)=-27228.116 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=83.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21586.871 grad(E)=0.710 E(BOND)=678.520 E(ANGL)=238.735 | | E(DIHE)=2804.264 E(IMPR)=56.252 E(VDW )=1780.145 E(ELEC)=-27231.816 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=83.073 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21586.923 grad(E)=0.837 E(BOND)=678.592 E(ANGL)=238.832 | | E(DIHE)=2804.229 E(IMPR)=56.428 E(VDW )=1780.521 E(ELEC)=-27232.548 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=83.055 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21587.679 grad(E)=1.473 E(BOND)=678.807 E(ANGL)=239.078 | | E(DIHE)=2804.123 E(IMPR)=57.196 E(VDW )=1782.822 E(ELEC)=-27236.781 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=83.000 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21588.114 grad(E)=0.863 E(BOND)=678.606 E(ANGL)=238.913 | | E(DIHE)=2804.158 E(IMPR)=56.403 E(VDW )=1781.942 E(ELEC)=-27235.189 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=83.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21589.626 grad(E)=0.625 E(BOND)=678.382 E(ANGL)=238.553 | | E(DIHE)=2804.095 E(IMPR)=56.210 E(VDW )=1783.392 E(ELEC)=-27237.342 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=83.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21589.745 grad(E)=0.794 E(BOND)=678.413 E(ANGL)=238.490 | | E(DIHE)=2804.075 E(IMPR)=56.375 E(VDW )=1783.940 E(ELEC)=-27238.137 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=83.010 | | 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 =-21591.297 grad(E)=0.822 E(BOND)=678.232 E(ANGL)=237.927 | | E(DIHE)=2803.995 E(IMPR)=56.357 E(VDW )=1785.802 E(ELEC)=-27240.723 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=83.057 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21591.322 grad(E)=0.933 E(BOND)=678.249 E(ANGL)=237.875 | | E(DIHE)=2803.985 E(IMPR)=56.471 E(VDW )=1786.075 E(ELEC)=-27241.094 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=83.064 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.613 grad(E)=0.984 E(BOND)=678.902 E(ANGL)=237.619 | | E(DIHE)=2804.031 E(IMPR)=56.451 E(VDW )=1788.303 E(ELEC)=-27245.098 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=83.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21592.657 grad(E)=0.820 E(BOND)=678.759 E(ANGL)=237.628 | | E(DIHE)=2804.023 E(IMPR)=56.295 E(VDW )=1787.955 E(ELEC)=-27244.483 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=83.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21593.961 grad(E)=0.615 E(BOND)=679.575 E(ANGL)=237.569 | | E(DIHE)=2804.074 E(IMPR)=56.066 E(VDW )=1789.356 E(ELEC)=-27247.827 | | E(HARM)=0.000 E(CDIH)=4.005 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21594.055 grad(E)=0.779 E(BOND)=679.943 E(ANGL)=237.602 | | E(DIHE)=2804.094 E(IMPR)=56.193 E(VDW )=1789.854 E(ELEC)=-27248.991 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=83.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21595.335 grad(E)=0.798 E(BOND)=680.922 E(ANGL)=237.432 | | E(DIHE)=2804.106 E(IMPR)=56.244 E(VDW )=1791.409 E(ELEC)=-27252.755 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=83.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21595.335 grad(E)=0.812 E(BOND)=680.944 E(ANGL)=237.432 | | E(DIHE)=2804.106 E(IMPR)=56.258 E(VDW )=1791.436 E(ELEC)=-27252.820 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=83.312 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21596.844 grad(E)=0.611 E(BOND)=681.243 E(ANGL)=236.944 | | E(DIHE)=2804.179 E(IMPR)=55.991 E(VDW )=1792.987 E(ELEC)=-27255.516 | | E(HARM)=0.000 E(CDIH)=3.973 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21596.893 grad(E)=0.721 E(BOND)=681.380 E(ANGL)=236.881 | | E(DIHE)=2804.196 E(IMPR)=56.079 E(VDW )=1793.330 E(ELEC)=-27256.096 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=83.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21598.385 grad(E)=0.676 E(BOND)=680.630 E(ANGL)=236.221 | | E(DIHE)=2804.106 E(IMPR)=56.015 E(VDW )=1794.969 E(ELEC)=-27257.618 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=83.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21598.455 grad(E)=0.836 E(BOND)=680.525 E(ANGL)=236.101 | | E(DIHE)=2804.083 E(IMPR)=56.158 E(VDW )=1795.421 E(ELEC)=-27258.025 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=83.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21599.196 grad(E)=1.281 E(BOND)=680.436 E(ANGL)=236.038 | | E(DIHE)=2803.988 E(IMPR)=56.589 E(VDW )=1797.596 E(ELEC)=-27261.142 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=83.352 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21599.479 grad(E)=0.790 E(BOND)=680.388 E(ANGL)=236.009 | | E(DIHE)=2804.019 E(IMPR)=56.050 E(VDW )=1796.836 E(ELEC)=-27260.071 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=83.358 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21600.809 grad(E)=0.529 E(BOND)=680.574 E(ANGL)=236.249 | | E(DIHE)=2804.007 E(IMPR)=55.667 E(VDW )=1798.087 E(ELEC)=-27262.699 | | E(HARM)=0.000 E(CDIH)=3.996 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21601.138 grad(E)=0.712 E(BOND)=680.953 E(ANGL)=236.593 | | E(DIHE)=2804.002 E(IMPR)=55.673 E(VDW )=1799.118 E(ELEC)=-27264.804 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=83.272 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21601.707 grad(E)=1.306 E(BOND)=681.106 E(ANGL)=237.062 | | E(DIHE)=2803.888 E(IMPR)=56.321 E(VDW )=1800.992 E(ELEC)=-27268.335 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=83.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21601.991 grad(E)=0.786 E(BOND)=680.976 E(ANGL)=236.845 | | E(DIHE)=2803.928 E(IMPR)=55.728 E(VDW )=1800.298 E(ELEC)=-27267.046 | | E(HARM)=0.000 E(CDIH)=4.060 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.099 grad(E)=0.490 E(BOND)=680.726 E(ANGL)=236.965 | | E(DIHE)=2803.855 E(IMPR)=55.540 E(VDW )=1801.507 E(ELEC)=-27268.913 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=83.186 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21603.208 grad(E)=0.612 E(BOND)=680.727 E(ANGL)=237.081 | | E(DIHE)=2803.826 E(IMPR)=55.631 E(VDW )=1802.031 E(ELEC)=-27269.706 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=83.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.300 grad(E)=0.463 E(BOND)=680.097 E(ANGL)=236.897 | | E(DIHE)=2803.886 E(IMPR)=55.436 E(VDW )=1803.106 E(ELEC)=-27270.924 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=83.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21604.622 grad(E)=0.687 E(BOND)=679.741 E(ANGL)=236.866 | | E(DIHE)=2803.947 E(IMPR)=55.538 E(VDW )=1804.104 E(ELEC)=-27272.028 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=83.228 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21605.504 grad(E)=1.078 E(BOND)=679.920 E(ANGL)=236.825 | | E(DIHE)=2803.915 E(IMPR)=55.776 E(VDW )=1806.563 E(ELEC)=-27275.782 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=83.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21605.650 grad(E)=0.760 E(BOND)=679.796 E(ANGL)=236.789 | | E(DIHE)=2803.922 E(IMPR)=55.460 E(VDW )=1805.883 E(ELEC)=-27274.758 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=83.283 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21606.708 grad(E)=0.688 E(BOND)=680.478 E(ANGL)=236.929 | | E(DIHE)=2803.740 E(IMPR)=55.477 E(VDW )=1807.791 E(ELEC)=-27278.383 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=83.300 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21606.709 grad(E)=0.709 E(BOND)=680.506 E(ANGL)=236.937 | | E(DIHE)=2803.735 E(IMPR)=55.497 E(VDW )=1807.851 E(ELEC)=-27278.495 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=83.301 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.829 grad(E)=0.607 E(BOND)=681.225 E(ANGL)=237.168 | | E(DIHE)=2803.552 E(IMPR)=55.358 E(VDW )=1809.578 E(ELEC)=-27281.880 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=83.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21607.884 grad(E)=0.749 E(BOND)=681.482 E(ANGL)=237.269 | | E(DIHE)=2803.503 E(IMPR)=55.462 E(VDW )=1810.057 E(ELEC)=-27282.805 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=83.232 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.742 grad(E)=0.916 E(BOND)=682.154 E(ANGL)=237.457 | | E(DIHE)=2803.364 E(IMPR)=55.467 E(VDW )=1812.312 E(ELEC)=-27286.496 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=83.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21608.809 grad(E)=0.705 E(BOND)=681.969 E(ANGL)=237.389 | | E(DIHE)=2803.393 E(IMPR)=55.296 E(VDW )=1811.829 E(ELEC)=-27285.715 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=83.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.841 grad(E)=0.553 E(BOND)=681.995 E(ANGL)=237.262 | | E(DIHE)=2803.260 E(IMPR)=55.106 E(VDW )=1813.488 E(ELEC)=-27287.880 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=83.045 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21609.912 grad(E)=0.701 E(BOND)=682.077 E(ANGL)=237.266 | | E(DIHE)=2803.216 E(IMPR)=55.186 E(VDW )=1814.059 E(ELEC)=-27288.615 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=83.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21610.632 grad(E)=0.946 E(BOND)=682.311 E(ANGL)=237.283 | | E(DIHE)=2803.086 E(IMPR)=55.524 E(VDW )=1816.321 E(ELEC)=-27291.908 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=82.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21610.728 grad(E)=0.682 E(BOND)=682.204 E(ANGL)=237.251 | | E(DIHE)=2803.118 E(IMPR)=55.243 E(VDW )=1815.740 E(ELEC)=-27291.071 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=82.921 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.778 grad(E)=0.457 E(BOND)=682.568 E(ANGL)=237.469 | | E(DIHE)=2803.180 E(IMPR)=54.980 E(VDW )=1817.316 E(ELEC)=-27293.980 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=82.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21611.945 grad(E)=0.603 E(BOND)=682.927 E(ANGL)=237.690 | | E(DIHE)=2803.220 E(IMPR)=55.012 E(VDW )=1818.255 E(ELEC)=-27295.687 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=82.815 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21613.125 grad(E)=0.529 E(BOND)=683.059 E(ANGL)=237.809 | | E(DIHE)=2803.219 E(IMPR)=54.942 E(VDW )=1820.116 E(ELEC)=-27298.833 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=82.772 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21613.196 grad(E)=0.667 E(BOND)=683.182 E(ANGL)=237.902 | | E(DIHE)=2803.221 E(IMPR)=55.062 E(VDW )=1820.702 E(ELEC)=-27299.808 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=82.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21614.063 grad(E)=0.975 E(BOND)=682.574 E(ANGL)=237.637 | | E(DIHE)=2803.351 E(IMPR)=55.451 E(VDW )=1823.056 E(ELEC)=-27302.733 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=82.798 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21614.153 grad(E)=0.730 E(BOND)=682.653 E(ANGL)=237.660 | | E(DIHE)=2803.319 E(IMPR)=55.181 E(VDW )=1822.497 E(ELEC)=-27302.049 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=82.788 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.877 grad(E)=0.766 E(BOND)=681.917 E(ANGL)=237.313 | | E(DIHE)=2803.442 E(IMPR)=55.372 E(VDW )=1824.299 E(ELEC)=-27303.926 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=82.878 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21614.923 grad(E)=0.600 E(BOND)=682.028 E(ANGL)=237.359 | | E(DIHE)=2803.417 E(IMPR)=55.208 E(VDW )=1823.944 E(ELEC)=-27303.561 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=82.860 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.692 grad(E)=0.437 E(BOND)=681.672 E(ANGL)=237.081 | | E(DIHE)=2803.393 E(IMPR)=55.199 E(VDW )=1824.946 E(ELEC)=-27304.757 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=82.943 | | 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.926 grad(E)=0.631 E(BOND)=681.489 E(ANGL)=236.915 | | E(DIHE)=2803.374 E(IMPR)=55.404 E(VDW )=1825.894 E(ELEC)=-27305.869 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=83.023 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21616.401 grad(E)=1.085 E(BOND)=681.626 E(ANGL)=236.787 | | E(DIHE)=2803.242 E(IMPR)=56.074 E(VDW )=1827.852 E(ELEC)=-27308.985 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=83.182 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21616.584 grad(E)=0.676 E(BOND)=681.528 E(ANGL)=236.797 | | E(DIHE)=2803.286 E(IMPR)=55.591 E(VDW )=1827.171 E(ELEC)=-27307.913 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=83.127 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.489 grad(E)=0.430 E(BOND)=681.886 E(ANGL)=236.870 | | E(DIHE)=2803.238 E(IMPR)=55.404 E(VDW )=1828.414 E(ELEC)=-27310.344 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=83.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21617.640 grad(E)=0.553 E(BOND)=682.238 E(ANGL)=236.996 | | E(DIHE)=2803.211 E(IMPR)=55.446 E(VDW )=1829.178 E(ELEC)=-27311.814 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=83.287 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21618.520 grad(E)=0.530 E(BOND)=682.483 E(ANGL)=236.750 | | E(DIHE)=2803.217 E(IMPR)=55.288 E(VDW )=1830.408 E(ELEC)=-27313.868 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=83.365 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21618.575 grad(E)=0.678 E(BOND)=682.624 E(ANGL)=236.710 | | E(DIHE)=2803.221 E(IMPR)=55.351 E(VDW )=1830.808 E(ELEC)=-27314.527 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=83.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.368 grad(E)=0.663 E(BOND)=682.895 E(ANGL)=236.404 | | E(DIHE)=2803.137 E(IMPR)=55.234 E(VDW )=1832.470 E(ELEC)=-27316.810 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=83.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21619.387 grad(E)=0.568 E(BOND)=682.833 E(ANGL)=236.427 | | E(DIHE)=2803.148 E(IMPR)=55.175 E(VDW )=1832.247 E(ELEC)=-27316.509 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=83.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21620.176 grad(E)=0.451 E(BOND)=682.828 E(ANGL)=236.298 | | E(DIHE)=2803.148 E(IMPR)=55.046 E(VDW )=1833.344 E(ELEC)=-27318.058 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=83.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21620.318 grad(E)=0.644 E(BOND)=682.941 E(ANGL)=236.285 | | E(DIHE)=2803.152 E(IMPR)=55.121 E(VDW )=1834.054 E(ELEC)=-27319.046 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=83.358 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21620.587 grad(E)=1.091 E(BOND)=683.470 E(ANGL)=236.360 | | E(DIHE)=2803.159 E(IMPR)=55.599 E(VDW )=1835.896 E(ELEC)=-27322.115 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=83.267 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21620.862 grad(E)=0.579 E(BOND)=683.195 E(ANGL)=236.294 | | E(DIHE)=2803.155 E(IMPR)=55.114 E(VDW )=1835.126 E(ELEC)=-27320.842 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=83.304 | | 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= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-21621.521 grad(E)=0.395 E(BOND)=683.382 E(ANGL)=236.296 | | E(DIHE)=2803.110 E(IMPR)=55.170 E(VDW )=1835.957 E(ELEC)=-27322.480 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=83.260 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21621.740 grad(E)=0.539 E(BOND)=683.703 E(ANGL)=236.379 | | E(DIHE)=2803.068 E(IMPR)=55.427 E(VDW )=1836.796 E(ELEC)=-27324.111 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=83.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21622.510 grad(E)=0.603 E(BOND)=683.662 E(ANGL)=236.426 | | E(DIHE)=2803.036 E(IMPR)=55.363 E(VDW )=1838.083 E(ELEC)=-27326.069 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=83.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21622.511 grad(E)=0.611 E(BOND)=683.664 E(ANGL)=236.428 | | E(DIHE)=2803.036 E(IMPR)=55.369 E(VDW )=1838.102 E(ELEC)=-27326.097 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=83.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.072 grad(E)=0.754 E(BOND)=683.279 E(ANGL)=236.343 | | E(DIHE)=2802.951 E(IMPR)=55.378 E(VDW )=1839.349 E(ELEC)=-27327.337 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=83.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21623.117 grad(E)=0.579 E(BOND)=683.333 E(ANGL)=236.342 | | E(DIHE)=2802.969 E(IMPR)=55.264 E(VDW )=1839.081 E(ELEC)=-27327.074 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=83.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.849 grad(E)=0.376 E(BOND)=683.014 E(ANGL)=236.181 | | E(DIHE)=2802.862 E(IMPR)=55.095 E(VDW )=1839.922 E(ELEC)=-27327.862 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=83.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21623.949 grad(E)=0.487 E(BOND)=682.932 E(ANGL)=236.149 | | E(DIHE)=2802.808 E(IMPR)=55.135 E(VDW )=1840.377 E(ELEC)=-27328.279 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=83.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21624.707 grad(E)=0.424 E(BOND)=683.164 E(ANGL)=236.125 | | E(DIHE)=2802.879 E(IMPR)=55.076 E(VDW )=1841.077 E(ELEC)=-27329.968 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=83.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21624.775 grad(E)=0.561 E(BOND)=683.337 E(ANGL)=236.165 | | E(DIHE)=2802.909 E(IMPR)=55.145 E(VDW )=1841.364 E(ELEC)=-27330.647 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=83.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21625.015 grad(E)=1.046 E(BOND)=683.656 E(ANGL)=236.193 | | E(DIHE)=2803.086 E(IMPR)=55.473 E(VDW )=1842.213 E(ELEC)=-27332.675 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=83.237 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21625.258 grad(E)=0.566 E(BOND)=683.474 E(ANGL)=236.150 | | E(DIHE)=2803.011 E(IMPR)=55.085 E(VDW )=1841.856 E(ELEC)=-27331.835 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=83.198 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21625.880 grad(E)=0.412 E(BOND)=683.314 E(ANGL)=236.010 | | E(DIHE)=2803.060 E(IMPR)=55.038 E(VDW )=1842.264 E(ELEC)=-27332.629 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=83.257 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21625.935 grad(E)=0.531 E(BOND)=683.304 E(ANGL)=235.986 | | E(DIHE)=2803.081 E(IMPR)=55.119 E(VDW )=1842.432 E(ELEC)=-27332.945 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=83.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.491 grad(E)=0.581 E(BOND)=682.957 E(ANGL)=235.816 | | E(DIHE)=2803.089 E(IMPR)=55.192 E(VDW )=1842.853 E(ELEC)=-27333.507 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=83.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21626.494 grad(E)=0.543 E(BOND)=682.972 E(ANGL)=235.822 | | E(DIHE)=2803.088 E(IMPR)=55.163 E(VDW )=1842.826 E(ELEC)=-27333.471 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=83.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.132 grad(E)=0.455 E(BOND)=682.814 E(ANGL)=235.790 | | E(DIHE)=2803.200 E(IMPR)=55.048 E(VDW )=1843.150 E(ELEC)=-27334.217 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=83.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21627.146 grad(E)=0.524 E(BOND)=682.810 E(ANGL)=235.798 | | E(DIHE)=2803.219 E(IMPR)=55.081 E(VDW )=1843.207 E(ELEC)=-27334.341 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=83.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21627.764 grad(E)=0.518 E(BOND)=683.166 E(ANGL)=235.962 | | E(DIHE)=2803.355 E(IMPR)=55.023 E(VDW )=1843.583 E(ELEC)=-27335.909 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=83.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21627.764 grad(E)=0.528 E(BOND)=683.176 E(ANGL)=235.967 | | E(DIHE)=2803.358 E(IMPR)=55.029 E(VDW )=1843.591 E(ELEC)=-27335.942 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=83.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21628.244 grad(E)=0.642 E(BOND)=683.654 E(ANGL)=236.153 | | E(DIHE)=2803.329 E(IMPR)=55.246 E(VDW )=1844.025 E(ELEC)=-27337.667 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=83.241 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21628.270 grad(E)=0.515 E(BOND)=683.545 E(ANGL)=236.104 | | E(DIHE)=2803.334 E(IMPR)=55.134 E(VDW )=1843.944 E(ELEC)=-27337.352 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=83.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21628.862 grad(E)=0.378 E(BOND)=683.793 E(ANGL)=236.173 | | E(DIHE)=2803.274 E(IMPR)=55.088 E(VDW )=1844.288 E(ELEC)=-27338.463 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=83.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21628.900 grad(E)=0.471 E(BOND)=683.915 E(ANGL)=236.221 | | E(DIHE)=2803.255 E(IMPR)=55.151 E(VDW )=1844.403 E(ELEC)=-27338.821 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=83.174 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21629.450 grad(E)=0.574 E(BOND)=683.843 E(ANGL)=236.052 | | E(DIHE)=2803.199 E(IMPR)=55.216 E(VDW )=1844.694 E(ELEC)=-27339.333 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=83.079 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21629.451 grad(E)=0.597 E(BOND)=683.845 E(ANGL)=236.048 | | E(DIHE)=2803.197 E(IMPR)=55.231 E(VDW )=1844.706 E(ELEC)=-27339.353 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=83.076 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21629.922 grad(E)=0.526 E(BOND)=683.853 E(ANGL)=235.873 | | E(DIHE)=2803.173 E(IMPR)=55.244 E(VDW )=1844.980 E(ELEC)=-27339.828 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=82.977 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21629.932 grad(E)=0.454 E(BOND)=683.838 E(ANGL)=235.887 | | E(DIHE)=2803.176 E(IMPR)=55.197 E(VDW )=1844.945 E(ELEC)=-27339.769 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=82.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.376 grad(E)=0.327 E(BOND)=683.890 E(ANGL)=235.844 | | E(DIHE)=2803.229 E(IMPR)=55.103 E(VDW )=1845.072 E(ELEC)=-27340.289 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=82.957 | | 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= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.631 grad(E)=0.449 E(BOND)=684.123 E(ANGL)=235.866 | | E(DIHE)=2803.313 E(IMPR)=55.115 E(VDW )=1845.276 E(ELEC)=-27341.076 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=82.910 | | 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= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-21631.033 grad(E)=0.818 E(BOND)=684.318 E(ANGL)=236.221 | | E(DIHE)=2803.417 E(IMPR)=55.172 E(VDW )=1845.634 E(ELEC)=-27342.529 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=82.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21631.115 grad(E)=0.565 E(BOND)=684.221 E(ANGL)=236.093 | | E(DIHE)=2803.385 E(IMPR)=55.029 E(VDW )=1845.527 E(ELEC)=-27342.107 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=82.903 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.665 grad(E)=0.391 E(BOND)=684.065 E(ANGL)=236.197 | | E(DIHE)=2803.390 E(IMPR)=54.946 E(VDW )=1845.762 E(ELEC)=-27342.730 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=82.899 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21631.675 grad(E)=0.445 E(BOND)=684.059 E(ANGL)=236.226 | | E(DIHE)=2803.391 E(IMPR)=54.975 E(VDW )=1845.801 E(ELEC)=-27342.827 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=82.899 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.163 grad(E)=0.323 E(BOND)=683.633 E(ANGL)=236.052 | | E(DIHE)=2803.407 E(IMPR)=54.945 E(VDW )=1845.920 E(ELEC)=-27342.798 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=82.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21632.269 grad(E)=0.453 E(BOND)=683.397 E(ANGL)=235.969 | | E(DIHE)=2803.420 E(IMPR)=55.039 E(VDW )=1846.012 E(ELEC)=-27342.775 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=82.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21632.699 grad(E)=0.652 E(BOND)=683.056 E(ANGL)=235.809 | | E(DIHE)=2803.503 E(IMPR)=55.035 E(VDW )=1846.174 E(ELEC)=-27342.921 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=82.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21632.734 grad(E)=0.502 E(BOND)=683.101 E(ANGL)=235.827 | | E(DIHE)=2803.485 E(IMPR)=54.958 E(VDW )=1846.137 E(ELEC)=-27342.890 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=82.860 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.172 grad(E)=0.502 E(BOND)=683.195 E(ANGL)=235.842 | | E(DIHE)=2803.499 E(IMPR)=54.961 E(VDW )=1846.217 E(ELEC)=-27343.500 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=82.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21633.174 grad(E)=0.473 E(BOND)=683.184 E(ANGL)=235.838 | | E(DIHE)=2803.498 E(IMPR)=54.945 E(VDW )=1846.212 E(ELEC)=-27343.466 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=82.838 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.618 grad(E)=0.439 E(BOND)=683.507 E(ANGL)=235.951 | | E(DIHE)=2803.500 E(IMPR)=54.958 E(VDW )=1846.232 E(ELEC)=-27344.337 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=82.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21633.626 grad(E)=0.504 E(BOND)=683.572 E(ANGL)=235.978 | | E(DIHE)=2803.500 E(IMPR)=54.998 E(VDW )=1846.237 E(ELEC)=-27344.476 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=82.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.055 grad(E)=0.436 E(BOND)=683.990 E(ANGL)=236.038 | | E(DIHE)=2803.526 E(IMPR)=54.977 E(VDW )=1846.198 E(ELEC)=-27345.320 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=82.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21634.056 grad(E)=0.413 E(BOND)=683.965 E(ANGL)=236.032 | | E(DIHE)=2803.524 E(IMPR)=54.964 E(VDW )=1846.199 E(ELEC)=-27345.278 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=82.795 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.480 grad(E)=0.295 E(BOND)=683.912 E(ANGL)=235.799 | | E(DIHE)=2803.488 E(IMPR)=54.926 E(VDW )=1846.115 E(ELEC)=-27345.268 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=82.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.591 grad(E)=0.416 E(BOND)=683.948 E(ANGL)=235.651 | | E(DIHE)=2803.459 E(IMPR)=54.998 E(VDW )=1846.050 E(ELEC)=-27345.258 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=82.779 | | 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= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-21634.913 grad(E)=0.715 E(BOND)=683.828 E(ANGL)=235.243 | | E(DIHE)=2803.493 E(IMPR)=55.185 E(VDW )=1845.801 E(ELEC)=-27345.030 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=82.779 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21634.973 grad(E)=0.499 E(BOND)=683.833 E(ANGL)=235.340 | | E(DIHE)=2803.483 E(IMPR)=55.033 E(VDW )=1845.869 E(ELEC)=-27345.096 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=82.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.414 grad(E)=0.366 E(BOND)=683.840 E(ANGL)=235.194 | | E(DIHE)=2803.538 E(IMPR)=54.941 E(VDW )=1845.664 E(ELEC)=-27345.138 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=82.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21635.424 grad(E)=0.421 E(BOND)=683.857 E(ANGL)=235.178 | | E(DIHE)=2803.549 E(IMPR)=54.963 E(VDW )=1845.628 E(ELEC)=-27345.145 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=82.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.860 grad(E)=0.309 E(BOND)=683.998 E(ANGL)=235.316 | | E(DIHE)=2803.511 E(IMPR)=54.894 E(VDW )=1845.436 E(ELEC)=-27345.528 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=82.771 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21635.924 grad(E)=0.420 E(BOND)=684.130 E(ANGL)=235.425 | | E(DIHE)=2803.492 E(IMPR)=54.941 E(VDW )=1845.332 E(ELEC)=-27345.741 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=82.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21636.193 grad(E)=0.730 E(BOND)=684.242 E(ANGL)=235.693 | | E(DIHE)=2803.350 E(IMPR)=55.125 E(VDW )=1844.911 E(ELEC)=-27346.025 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=82.779 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21636.265 grad(E)=0.483 E(BOND)=684.177 E(ANGL)=235.591 | | E(DIHE)=2803.394 E(IMPR)=54.964 E(VDW )=1845.041 E(ELEC)=-27345.937 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=82.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.632 grad(E)=0.368 E(BOND)=684.035 E(ANGL)=235.643 | | E(DIHE)=2803.326 E(IMPR)=54.910 E(VDW )=1844.717 E(ELEC)=-27345.798 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=82.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21636.634 grad(E)=0.397 E(BOND)=684.029 E(ANGL)=235.651 | | E(DIHE)=2803.320 E(IMPR)=54.923 E(VDW )=1844.690 E(ELEC)=-27345.786 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=82.796 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.010 grad(E)=0.281 E(BOND)=683.741 E(ANGL)=235.544 | | E(DIHE)=2803.319 E(IMPR)=54.853 E(VDW )=1844.466 E(ELEC)=-27345.501 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=82.820 | | 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= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.141 grad(E)=0.395 E(BOND)=683.529 E(ANGL)=235.483 | | E(DIHE)=2803.321 E(IMPR)=54.885 E(VDW )=1844.240 E(ELEC)=-27345.202 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=82.846 | | 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 | ------------------------------------------------------------------------------- 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= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.943 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.943 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.943 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.943 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.937 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.700 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.250 E(NOE)= 3.131 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.247 E(NOE)= 3.044 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.256 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.266 E(NOE)= 3.540 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.582 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.232 E(NOE)= 2.697 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.943 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.917 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.117 E(NOE)= 0.686 ========== 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)= 1.189 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 3.002 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.142 E(NOE)= 1.012 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.936 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.136 E(NOE)= 0.930 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.982 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.122 E(NOE)= 0.748 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.937 ========== 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 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.426 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.186 E(NOE)= 1.731 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.700 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.250 E(NOE)= 3.131 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.247 E(NOE)= 3.044 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.234 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.124 E(NOE)= 0.770 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.596 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.146 E(NOE)= 1.069 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.429 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.129 E(NOE)= 0.826 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.843 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.143 E(NOE)= 1.024 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.556 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.199 E(NOE)= 1.977 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.707 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.157 E(NOE)= 1.232 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.887 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.282 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.112 E(NOE)= 0.624 ========== spectrum 1 restraint 209 ========== set-i-atoms 78 ASP HB2 set-j-atoms 79 GLU HN R= 3.743 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.103 E(NOE)= 0.529 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.256 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.266 E(NOE)= 3.540 ========== spectrum 1 restraint 256 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD1 R= 4.671 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.933 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.163 E(NOE)= 1.329 ========== spectrum 1 restraint 271 ========== set-i-atoms 123 LEU HB2 set-j-atoms 123 LEU HG R= 2.883 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.173 E(NOE)= 1.498 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.642 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.765 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.490 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.562 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.142 E(NOE)= 1.008 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.450 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.150 E(NOE)= 1.121 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.192 E(NOE)= 1.838 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.574 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.124 E(NOE)= 0.771 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.648 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.168 E(NOE)= 1.405 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.322 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.174 E(NOE)= 1.512 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.871 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.145 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.582 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.232 E(NOE)= 2.697 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.943 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.236 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.136 E(NOE)= 0.923 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 39 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 39 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.335960E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.577 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.577306 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.266 1.329 -0.063 0.988 250.000 ( 39 C | 40 N ) 1.278 1.329 -0.051 0.648 250.000 ( 97 N | 97 CA ) 1.405 1.458 -0.053 0.705 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186941E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 CD2 | 4 NE2 | 4 HE2 ) 119.680 125.505 -5.826 0.517 50.000 ( 8 HE2 | 8 NE2 | 8 CE1 ) 118.840 125.190 -6.350 0.614 50.000 ( 17 C | 18 N | 18 HN ) 114.018 119.249 -5.231 0.417 50.000 ( 30 HN | 30 N | 30 CA ) 114.217 119.237 -5.020 0.384 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.720 109.283 -5.563 0.471 50.000 ( 31 HN | 31 N | 31 CA ) 113.900 119.237 -5.337 0.434 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.493 109.283 -5.790 0.511 50.000 ( 30 C | 31 N | 31 HN ) 124.523 119.249 5.275 0.424 50.000 ( 38 HN | 38 N | 38 CA ) 113.285 119.237 -5.952 0.540 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.682 108.724 -7.042 0.755 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.849 108.724 6.125 0.571 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.946 108.693 5.253 0.420 50.000 ( 46 CA | 46 CB | 46 HB ) 100.728 108.278 -7.550 0.868 50.000 ( 62 HB2 | 62 CB | 62 CG ) 113.864 108.588 5.277 0.424 50.000 ( 74 N | 74 CA | 74 HA ) 114.895 108.051 6.844 0.713 50.000 ( 74 CD | 74 CE | 74 HE1 ) 98.208 108.724 -10.516 1.684 50.000 ( 74 CD | 74 CE | 74 HE2 ) 113.975 108.724 5.251 0.420 50.000 ( 97 HN | 97 N | 97 CA ) 113.058 119.237 -6.179 0.582 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.065 109.283 -6.219 0.589 50.000 ( 112 HN | 112 N | 112 CA ) 113.838 119.237 -5.398 0.444 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.899 109.283 -7.384 0.830 50.000 ( 123 CB | 123 CG | 123 HG ) 102.237 109.249 -7.012 0.749 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.073 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07251 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 173.621 180.000 6.379 1.240 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -171.644 180.000 -8.356 2.127 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 173.684 180.000 6.316 1.215 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.344 180.000 -5.656 0.975 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.415 180.000 5.585 0.950 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.872 180.000 -6.128 1.144 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 174.932 180.000 5.068 0.782 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.924 180.000 -5.076 0.785 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.340 180.000 5.660 0.976 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.005 180.000 7.995 1.947 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.132 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13224 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($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 5884 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5884 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 201989 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4377.013 grad(E)=2.521 E(BOND)=60.422 E(ANGL)=183.914 | | E(DIHE)=560.664 E(IMPR)=54.885 E(VDW )=-530.562 E(ELEC)=-4792.938 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=82.846 | | 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 | ------------------------------------------------------------------------------- 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 5884 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_4.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= 5884 current= 0 HEAP: maximum use= 2719078 current use= 822672 X-PLOR: total CPU time= 3340.6199 s X-PLOR: entry time at 16:31:41 10-Sep-04 X-PLOR: exit time at 17:27:25 10-Sep-04