XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 10-Sep-04 16:32:11 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_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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_10.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -821.884 COOR>REMARK E-NOE_restraints: 53.1781 COOR>REMARK E-CDIH_restraints: 3.60157 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.691648E-02 COOR>REMARK RMS-CDIH_restraints: 0.565285 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 1 1 4 27 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:23:02 created by user: COOR>ATOM 1 HA MET 1 2.351 -1.016 -1.479 1.00 0.00 COOR>ATOM 2 CB MET 1 1.194 0.553 -2.369 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:03:17 $ X-PLOR>!$RCSfile: waterrefine10.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 74.628000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.649000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 19.730000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.188000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.017000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.381000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1975(MAXA= 36000) NBOND= 1994(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 133(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= 2623(MAXA= 36000) NBOND= 2426(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 349(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= 2146(MAXA= 36000) NBOND= 2108(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 190(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= 2794(MAXA= 36000) NBOND= 2540(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 406(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= 2146(MAXA= 36000) NBOND= 2108(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 190(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= 2794(MAXA= 36000) NBOND= 2540(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 406(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= 2146(MAXA= 36000) NBOND= 2108(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 190(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= 2794(MAXA= 36000) NBOND= 2540(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 406(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2191(MAXA= 36000) NBOND= 2138(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 205(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= 2839(MAXA= 36000) NBOND= 2570(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 421(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= 2323(MAXA= 36000) NBOND= 2226(MAXB= 36000) NTHETA= 3727(MAXT= 36000) NGRP= 249(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= 2971(MAXA= 36000) NBOND= 2658(MAXB= 36000) NTHETA= 3943(MAXT= 36000) NGRP= 465(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= 2536(MAXA= 36000) NBOND= 2368(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 320(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= 3184(MAXA= 36000) NBOND= 2800(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 536(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= 2536(MAXA= 36000) NBOND= 2368(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 320(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= 3184(MAXA= 36000) NBOND= 2800(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 536(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= 2536(MAXA= 36000) NBOND= 2368(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 320(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= 3184(MAXA= 36000) NBOND= 2800(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 536(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= 2566(MAXA= 36000) NBOND= 2388(MAXB= 36000) NTHETA= 3808(MAXT= 36000) NGRP= 330(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= 3214(MAXA= 36000) NBOND= 2820(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 546(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= 2683(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 369(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 369(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 369(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 369(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 369(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 369(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 379(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= 3361(MAXA= 36000) NBOND= 2918(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 595(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= 2785(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 403(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= 3433(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 619(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= 2785(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 403(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= 3433(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 619(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= 2785(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 403(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= 3433(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 619(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= 2911(MAXA= 36000) NBOND= 2618(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 445(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= 3559(MAXA= 36000) NBOND= 3050(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 661(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= 3166(MAXA= 36000) NBOND= 2788(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 530(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= 3814(MAXA= 36000) NBOND= 3220(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 746(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= 3328(MAXA= 36000) NBOND= 2896(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 584(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= 3976(MAXA= 36000) NBOND= 3328(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 800(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= 3328(MAXA= 36000) NBOND= 2896(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 584(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= 3976(MAXA= 36000) NBOND= 3328(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 800(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= 3370(MAXA= 36000) NBOND= 2924(MAXB= 36000) NTHETA= 4076(MAXT= 36000) NGRP= 598(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= 4018(MAXA= 36000) NBOND= 3356(MAXB= 36000) NTHETA= 4292(MAXT= 36000) NGRP= 814(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3580(MAXA= 36000) NBOND= 3064(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 668(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= 4228(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 4362(MAXT= 36000) NGRP= 884(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= 3682(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 702(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= 4330(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 918(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= 3682(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 702(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= 4330(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 918(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= 3682(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 702(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= 4330(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 918(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= 3682(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 702(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= 4330(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 918(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= 3682(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 702(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= 4330(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 918(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= 3682(MAXA= 36000) NBOND= 3132(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 702(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= 4330(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 918(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= 3772(MAXA= 36000) NBOND= 3192(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 732(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= 4420(MAXA= 36000) NBOND= 3624(MAXB= 36000) NTHETA= 4426(MAXT= 36000) NGRP= 948(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= 3976(MAXA= 36000) NBOND= 3328(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 800(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= 4624(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4006(MAXA= 36000) NBOND= 3348(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 810(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= 4654(MAXA= 36000) NBOND= 3780(MAXB= 36000) NTHETA= 4504(MAXT= 36000) NGRP= 1026(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= 4006(MAXA= 36000) NBOND= 3348(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 810(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= 4654(MAXA= 36000) NBOND= 3780(MAXB= 36000) NTHETA= 4504(MAXT= 36000) NGRP= 1026(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= 4183(MAXA= 36000) NBOND= 3466(MAXB= 36000) NTHETA= 4347(MAXT= 36000) NGRP= 869(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= 4831(MAXA= 36000) NBOND= 3898(MAXB= 36000) NTHETA= 4563(MAXT= 36000) NGRP= 1085(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= 4207(MAXA= 36000) NBOND= 3482(MAXB= 36000) NTHETA= 4355(MAXT= 36000) NGRP= 877(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= 4855(MAXA= 36000) NBOND= 3914(MAXB= 36000) NTHETA= 4571(MAXT= 36000) NGRP= 1093(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= 4393(MAXA= 36000) NBOND= 3606(MAXB= 36000) NTHETA= 4417(MAXT= 36000) NGRP= 939(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= 5041(MAXA= 36000) NBOND= 4038(MAXB= 36000) NTHETA= 4633(MAXT= 36000) NGRP= 1155(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= 4393(MAXA= 36000) NBOND= 3606(MAXB= 36000) NTHETA= 4417(MAXT= 36000) NGRP= 939(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= 5041(MAXA= 36000) NBOND= 4038(MAXB= 36000) NTHETA= 4633(MAXT= 36000) NGRP= 1155(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= 4537(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 4465(MAXT= 36000) NGRP= 987(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= 5185(MAXA= 36000) NBOND= 4134(MAXB= 36000) NTHETA= 4681(MAXT= 36000) NGRP= 1203(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= 4723(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4527(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5371(MAXA= 36000) NBOND= 4258(MAXB= 36000) NTHETA= 4743(MAXT= 36000) NGRP= 1265(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= 4882(MAXA= 36000) NBOND= 3932(MAXB= 36000) NTHETA= 4580(MAXT= 36000) NGRP= 1102(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 3932(MAXB= 36000) NTHETA= 4580(MAXT= 36000) NGRP= 1102(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 3932(MAXB= 36000) NTHETA= 4580(MAXT= 36000) NGRP= 1102(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 3948(MAXB= 36000) NTHETA= 4588(MAXT= 36000) NGRP= 1110(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= 5554(MAXA= 36000) NBOND= 4380(MAXB= 36000) NTHETA= 4804(MAXT= 36000) NGRP= 1326(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= 4906(MAXA= 36000) NBOND= 3948(MAXB= 36000) NTHETA= 4588(MAXT= 36000) NGRP= 1110(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= 5554(MAXA= 36000) NBOND= 4380(MAXB= 36000) NTHETA= 4804(MAXT= 36000) NGRP= 1326(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= 4906(MAXA= 36000) NBOND= 3948(MAXB= 36000) NTHETA= 4588(MAXT= 36000) NGRP= 1110(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= 5554(MAXA= 36000) NBOND= 4380(MAXB= 36000) NTHETA= 4804(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4942(MAXA= 36000) NBOND= 3972(MAXB= 36000) NTHETA= 4600(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5590(MAXA= 36000) NBOND= 4404(MAXB= 36000) NTHETA= 4816(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5074(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 4644(MAXT= 36000) NGRP= 1166(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= 5722(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1382(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= 5083(MAXA= 36000) NBOND= 4066(MAXB= 36000) NTHETA= 4647(MAXT= 36000) NGRP= 1169(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= 5731(MAXA= 36000) NBOND= 4498(MAXB= 36000) NTHETA= 4863(MAXT= 36000) NGRP= 1385(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= 5083(MAXA= 36000) NBOND= 4066(MAXB= 36000) NTHETA= 4647(MAXT= 36000) NGRP= 1169(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= 5731(MAXA= 36000) NBOND= 4498(MAXB= 36000) NTHETA= 4863(MAXT= 36000) NGRP= 1385(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= 5266(MAXA= 36000) NBOND= 4188(MAXB= 36000) NTHETA= 4708(MAXT= 36000) NGRP= 1230(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= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(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= 5461(MAXA= 36000) NBOND= 4318(MAXB= 36000) NTHETA= 4773(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6109(MAXA= 36000) NBOND= 4750(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1511(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= 5596(MAXA= 36000) NBOND= 4408(MAXB= 36000) NTHETA= 4818(MAXT= 36000) NGRP= 1340(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= 6244(MAXA= 36000) NBOND= 4840(MAXB= 36000) NTHETA= 5034(MAXT= 36000) NGRP= 1556(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= 5596(MAXA= 36000) NBOND= 4408(MAXB= 36000) NTHETA= 4818(MAXT= 36000) NGRP= 1340(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= 6244(MAXA= 36000) NBOND= 4840(MAXB= 36000) NTHETA= 5034(MAXT= 36000) NGRP= 1556(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= 5665(MAXA= 36000) NBOND= 4454(MAXB= 36000) NTHETA= 4841(MAXT= 36000) NGRP= 1363(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= 6313(MAXA= 36000) NBOND= 4886(MAXB= 36000) NTHETA= 5057(MAXT= 36000) NGRP= 1579(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= 5851(MAXA= 36000) NBOND= 4578(MAXB= 36000) NTHETA= 4903(MAXT= 36000) NGRP= 1425(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= 6499(MAXA= 36000) NBOND= 5010(MAXB= 36000) NTHETA= 5119(MAXT= 36000) NGRP= 1641(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= 5953(MAXA= 36000) NBOND= 4646(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1459(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= 6601(MAXA= 36000) NBOND= 5078(MAXB= 36000) NTHETA= 5153(MAXT= 36000) NGRP= 1675(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= 5953(MAXA= 36000) NBOND= 4646(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1459(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= 6601(MAXA= 36000) NBOND= 5078(MAXB= 36000) NTHETA= 5153(MAXT= 36000) NGRP= 1675(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= 5953(MAXA= 36000) NBOND= 4646(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1459(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= 6601(MAXA= 36000) NBOND= 5078(MAXB= 36000) NTHETA= 5153(MAXT= 36000) NGRP= 1675(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 6616(MAXA= 36000) NBOND= 5088(MAXB= 36000) NTHETA= 5158(MAXT= 36000) NGRP= 1680(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 6616(MAXA= 36000) NBOND= 5088(MAXB= 36000) NTHETA= 5158(MAXT= 36000) NGRP= 1680(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 6616(MAXA= 36000) NBOND= 5088(MAXB= 36000) NTHETA= 5158(MAXT= 36000) NGRP= 1680(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 6616(MAXA= 36000) NBOND= 5088(MAXB= 36000) NTHETA= 5158(MAXT= 36000) NGRP= 1680(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 6616(MAXA= 36000) NBOND= 5088(MAXB= 36000) NTHETA= 5158(MAXT= 36000) NGRP= 1680(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 6616(MAXA= 36000) NBOND= 5088(MAXB= 36000) NTHETA= 5158(MAXT= 36000) NGRP= 1680(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= 5968(MAXA= 36000) NBOND= 4656(MAXB= 36000) NTHETA= 4942(MAXT= 36000) NGRP= 1464(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= 6616(MAXA= 36000) NBOND= 5088(MAXB= 36000) NTHETA= 5158(MAXT= 36000) NGRP= 1680(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= 5971(MAXA= 36000) NBOND= 4658(MAXB= 36000) NTHETA= 4943(MAXT= 36000) NGRP= 1465(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= 6619(MAXA= 36000) NBOND= 5090(MAXB= 36000) NTHETA= 5159(MAXT= 36000) NGRP= 1681(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 6631(MAXA= 36000) NBOND= 5098(MAXB= 36000) NTHETA= 5163(MAXT= 36000) NGRP= 1685(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 6631(MAXA= 36000) NBOND= 5098(MAXB= 36000) NTHETA= 5163(MAXT= 36000) NGRP= 1685(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 6631(MAXA= 36000) NBOND= 5098(MAXB= 36000) NTHETA= 5163(MAXT= 36000) NGRP= 1685(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 6631(MAXA= 36000) NBOND= 5098(MAXB= 36000) NTHETA= 5163(MAXT= 36000) NGRP= 1685(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 6631(MAXA= 36000) NBOND= 5098(MAXB= 36000) NTHETA= 5163(MAXT= 36000) NGRP= 1685(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 6631(MAXA= 36000) NBOND= 5098(MAXB= 36000) NTHETA= 5163(MAXT= 36000) NGRP= 1685(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 6631(MAXA= 36000) NBOND= 5098(MAXB= 36000) NTHETA= 5163(MAXT= 36000) NGRP= 1685(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 6631(MAXA= 36000) NBOND= 5098(MAXB= 36000) NTHETA= 5163(MAXT= 36000) NGRP= 1685(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 6631(MAXA= 36000) NBOND= 5098(MAXB= 36000) NTHETA= 5163(MAXT= 36000) NGRP= 1685(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 6631(MAXA= 36000) NBOND= 5098(MAXB= 36000) NTHETA= 5163(MAXT= 36000) NGRP= 1685(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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= 5983(MAXA= 36000) NBOND= 4666(MAXB= 36000) NTHETA= 4947(MAXT= 36000) NGRP= 1469(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 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 3 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 6 atoms have been selected out of 5983 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 5983 SELRPN: 2 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 5983 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5983 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5983 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5983 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4023 atoms have been selected out of 5983 SELRPN: 4023 atoms have been selected out of 5983 SELRPN: 4023 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5983 SELRPN: 1960 atoms have been selected out of 5983 SELRPN: 1960 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12069 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15061 exclusions, 5043 interactions(1-4) and 10018 GB exclusions NBONDS: found 572038 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10213.217 grad(E)=70.643 E(BOND)=298.889 E(ANGL)=85.659 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2293.449 E(ELEC)=-13866.578 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10303.655 grad(E)=70.437 E(BOND)=302.834 E(ANGL)=91.255 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2284.478 E(ELEC)=-13957.586 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10475.814 grad(E)=70.325 E(BOND)=408.678 E(ANGL)=238.185 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2248.097 E(ELEC)=-14346.137 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10676.067 grad(E)=70.145 E(BOND)=559.308 E(ANGL)=146.978 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2219.590 E(ELEC)=-14577.307 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10758.213 grad(E)=70.202 E(BOND)=828.569 E(ANGL)=95.083 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2189.488 E(ELEC)=-14846.717 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11042.097 grad(E)=70.140 E(BOND)=877.765 E(ANGL)=98.771 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2189.262 E(ELEC)=-15183.259 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11228.092 grad(E)=70.447 E(BOND)=1257.447 E(ANGL)=127.183 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2207.431 E(ELEC)=-15795.517 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11659.499 grad(E)=71.006 E(BOND)=1100.450 E(ANGL)=214.939 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2259.946 E(ELEC)=-16210.197 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11663.478 grad(E)=70.842 E(BOND)=1098.922 E(ANGL)=184.784 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2252.337 E(ELEC)=-16174.885 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12152.376 grad(E)=70.473 E(BOND)=1041.180 E(ANGL)=164.443 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2293.036 E(ELEC)=-16626.399 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12152.489 grad(E)=70.487 E(BOND)=1042.801 E(ANGL)=168.327 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2294.192 E(ELEC)=-16633.173 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12345.882 grad(E)=70.292 E(BOND)=719.668 E(ANGL)=147.932 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2281.525 E(ELEC)=-16470.371 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12358.281 grad(E)=70.151 E(BOND)=764.825 E(ANGL)=120.852 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2283.427 E(ELEC)=-16502.749 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12447.883 grad(E)=70.069 E(BOND)=656.388 E(ANGL)=99.132 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2280.599 E(ELEC)=-16459.366 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12467.391 grad(E)=70.126 E(BOND)=599.203 E(ANGL)=106.489 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2279.105 E(ELEC)=-16427.552 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572050 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12538.948 grad(E)=70.182 E(BOND)=519.184 E(ANGL)=200.211 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2262.289 E(ELEC)=-16495.996 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12542.284 grad(E)=70.123 E(BOND)=530.139 E(ANGL)=171.388 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2264.891 E(ELEC)=-16484.067 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12655.290 grad(E)=70.101 E(BOND)=486.505 E(ANGL)=165.919 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2255.204 E(ELEC)=-16538.282 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-12753.410 grad(E)=70.257 E(BOND)=510.146 E(ANGL)=166.539 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2246.446 E(ELEC)=-16651.904 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12956.761 grad(E)=70.373 E(BOND)=688.939 E(ANGL)=145.109 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2211.466 E(ELEC)=-16977.639 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12956.964 grad(E)=70.356 E(BOND)=680.884 E(ANGL)=142.411 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2212.060 E(ELEC)=-16967.684 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13107.572 grad(E)=70.148 E(BOND)=958.130 E(ANGL)=114.359 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2167.376 E(ELEC)=-17322.802 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13118.975 grad(E)=70.080 E(BOND)=877.991 E(ANGL)=100.994 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2175.130 E(ELEC)=-17248.454 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-13173.024 grad(E)=70.048 E(BOND)=814.321 E(ANGL)=103.180 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2170.598 E(ELEC)=-17236.487 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13205.519 grad(E)=70.103 E(BOND)=753.665 E(ANGL)=119.118 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2164.222 E(ELEC)=-17217.888 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-13277.734 grad(E)=70.197 E(BOND)=620.608 E(ANGL)=139.040 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2170.083 E(ELEC)=-17182.827 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13280.196 grad(E)=70.141 E(BOND)=636.659 E(ANGL)=127.242 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2168.671 E(ELEC)=-17188.132 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13383.988 grad(E)=70.086 E(BOND)=599.252 E(ANGL)=129.825 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2190.651 E(ELEC)=-17279.080 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13402.093 grad(E)=70.131 E(BOND)=606.548 E(ANGL)=144.537 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2211.407 E(ELEC)=-17339.949 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-13423.457 grad(E)=70.438 E(BOND)=604.866 E(ANGL)=174.641 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2221.533 E(ELEC)=-17399.861 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-13463.595 grad(E)=70.102 E(BOND)=597.001 E(ANGL)=120.118 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2216.172 E(ELEC)=-17372.250 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-13548.460 grad(E)=70.044 E(BOND)=637.993 E(ANGL)=109.715 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2224.417 E(ELEC)=-17495.948 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572442 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-13595.166 grad(E)=70.139 E(BOND)=768.908 E(ANGL)=129.217 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2244.691 E(ELEC)=-17713.346 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-13597.966 grad(E)=70.095 E(BOND)=738.300 E(ANGL)=120.242 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2240.278 E(ELEC)=-17672.149 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-13717.022 grad(E)=70.118 E(BOND)=852.966 E(ANGL)=122.300 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2275.355 E(ELEC)=-17943.007 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-13722.249 grad(E)=70.161 E(BOND)=900.024 E(ANGL)=130.962 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2288.496 E(ELEC)=-18017.095 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-13750.787 grad(E)=70.478 E(BOND)=839.916 E(ANGL)=183.385 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2360.835 E(ELEC)=-18110.288 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0003 ----------------------- | Etotal =-13806.676 grad(E)=70.144 E(BOND)=840.443 E(ANGL)=121.163 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2327.533 E(ELEC)=-18071.178 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-13907.599 grad(E)=70.054 E(BOND)=724.468 E(ANGL)=105.267 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2350.804 E(ELEC)=-18063.500 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-13934.173 grad(E)=70.060 E(BOND)=666.259 E(ANGL)=108.584 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2373.053 E(ELEC)=-18057.433 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | 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 | ------------------------------------------------------------------------------- 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 5983 X-PLOR> vector do (refx=x) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17949 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15061 exclusions, 5043 interactions(1-4) and 10018 GB exclusions NBONDS: found 572812 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 =-13934.173 grad(E)=70.060 E(BOND)=666.259 E(ANGL)=108.584 | | E(DIHE)=918.286 E(IMPR)=0.299 E(VDW )=2373.053 E(ELEC)=-18057.433 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=53.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14001.965 grad(E)=65.584 E(BOND)=664.171 E(ANGL)=108.496 | | E(DIHE)=918.268 E(IMPR)=0.298 E(VDW )=2307.610 E(ELEC)=-18057.592 | | E(HARM)=0.001 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=53.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14430.815 grad(E)=37.421 E(BOND)=646.355 E(ANGL)=107.835 | | E(DIHE)=918.108 E(IMPR)=19.206 E(VDW )=1879.583 E(ELEC)=-18058.988 | | E(HARM)=0.055 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=53.511 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14898.483 grad(E)=14.020 E(BOND)=607.168 E(ANGL)=107.239 | | E(DIHE)=917.693 E(IMPR)=19.492 E(VDW )=1449.971 E(ELEC)=-18062.373 | | E(HARM)=0.616 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=58.372 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15003.225 grad(E)=11.341 E(BOND)=585.023 E(ANGL)=107.830 | | E(DIHE)=917.415 E(IMPR)=19.708 E(VDW )=1360.423 E(ELEC)=-18064.524 | | E(HARM)=1.347 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=66.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15079.567 grad(E)=9.650 E(BOND)=527.525 E(ANGL)=106.678 | | E(DIHE)=916.948 E(IMPR)=19.386 E(VDW )=1349.606 E(ELEC)=-18069.781 | | E(HARM)=1.416 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=65.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-15259.867 grad(E)=6.073 E(BOND)=424.349 E(ANGL)=116.194 | | E(DIHE)=914.531 E(IMPR)=17.750 E(VDW )=1297.079 E(ELEC)=-18097.048 | | E(HARM)=2.515 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=62.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-15362.905 grad(E)=4.697 E(BOND)=392.671 E(ANGL)=115.419 | | E(DIHE)=912.912 E(IMPR)=14.991 E(VDW )=1251.360 E(ELEC)=-18113.417 | | E(HARM)=3.022 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=58.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-15415.275 grad(E)=6.478 E(BOND)=421.219 E(ANGL)=123.986 | | E(DIHE)=910.700 E(IMPR)=12.378 E(VDW )=1192.704 E(ELEC)=-18135.987 | | E(HARM)=4.530 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=52.862 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-15601.358 grad(E)=4.521 E(BOND)=398.647 E(ANGL)=135.951 | | E(DIHE)=905.803 E(IMPR)=17.583 E(VDW )=1048.858 E(ELEC)=-18184.277 | | E(HARM)=10.885 E(CDIH)=6.779 E(NCS )=0.000 E(NOE )=58.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15613.426 grad(E)=5.661 E(BOND)=416.805 E(ANGL)=146.827 | | E(DIHE)=904.259 E(IMPR)=19.431 E(VDW )=1013.617 E(ELEC)=-18199.847 | | E(HARM)=13.795 E(CDIH)=9.575 E(NCS )=0.000 E(NOE )=62.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15755.583 grad(E)=5.117 E(BOND)=384.983 E(ANGL)=184.165 | | E(DIHE)=897.645 E(IMPR)=24.520 E(VDW )=917.564 E(ELEC)=-18278.200 | | E(HARM)=26.269 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=74.972 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-15757.269 grad(E)=4.548 E(BOND)=376.921 E(ANGL)=178.511 | | E(DIHE)=898.268 E(IMPR)=23.830 E(VDW )=925.744 E(ELEC)=-18270.614 | | E(HARM)=24.786 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=73.379 | | 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= 0.0005 ----------------------- | Etotal =-15865.682 grad(E)=4.181 E(BOND)=360.717 E(ANGL)=191.599 | | E(DIHE)=894.934 E(IMPR)=29.700 E(VDW )=882.553 E(ELEC)=-18336.266 | | E(HARM)=35.090 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=67.408 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-15869.379 grad(E)=4.992 E(BOND)=371.346 E(ANGL)=198.032 | | E(DIHE)=894.246 E(IMPR)=31.215 E(VDW )=874.003 E(ELEC)=-18350.783 | | E(HARM)=37.836 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=66.249 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-15985.860 grad(E)=4.063 E(BOND)=383.934 E(ANGL)=218.116 | | E(DIHE)=890.909 E(IMPR)=37.951 E(VDW )=834.478 E(ELEC)=-18461.300 | | E(HARM)=55.589 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=48.188 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15985.959 grad(E)=4.178 E(BOND)=386.699 E(ANGL)=219.107 | | E(DIHE)=890.817 E(IMPR)=38.198 E(VDW )=833.552 E(ELEC)=-18464.598 | | E(HARM)=56.208 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=47.710 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-16059.807 grad(E)=3.788 E(BOND)=416.882 E(ANGL)=204.310 | | E(DIHE)=890.077 E(IMPR)=41.470 E(VDW )=830.450 E(ELEC)=-18547.170 | | E(HARM)=66.528 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=35.602 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-16059.812 grad(E)=3.762 E(BOND)=416.239 E(ANGL)=204.350 | | E(DIHE)=890.083 E(IMPR)=41.440 E(VDW )=830.404 E(ELEC)=-18546.504 | | E(HARM)=66.434 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=35.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16127.775 grad(E)=3.377 E(BOND)=423.374 E(ANGL)=182.024 | | E(DIHE)=890.437 E(IMPR)=41.812 E(VDW )=828.495 E(ELEC)=-18601.610 | | E(HARM)=72.906 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=33.590 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-16129.137 grad(E)=3.829 E(BOND)=431.661 E(ANGL)=180.258 | | E(DIHE)=890.500 E(IMPR)=41.951 E(VDW )=828.430 E(ELEC)=-18610.586 | | E(HARM)=74.119 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=33.312 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-16203.171 grad(E)=3.276 E(BOND)=422.125 E(ANGL)=165.414 | | E(DIHE)=890.524 E(IMPR)=42.005 E(VDW )=808.820 E(ELEC)=-18660.205 | | E(HARM)=83.487 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=42.159 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-16203.526 grad(E)=3.503 E(BOND)=424.688 E(ANGL)=165.485 | | E(DIHE)=890.533 E(IMPR)=42.074 E(VDW )=807.706 E(ELEC)=-18663.888 | | E(HARM)=84.283 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=42.896 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16250.771 grad(E)=3.569 E(BOND)=382.580 E(ANGL)=162.011 | | E(DIHE)=891.312 E(IMPR)=42.489 E(VDW )=806.309 E(ELEC)=-18688.109 | | E(HARM)=93.291 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=55.643 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-16253.609 grad(E)=2.820 E(BOND)=382.187 E(ANGL)=160.505 | | E(DIHE)=891.153 E(IMPR)=42.252 E(VDW )=806.039 E(ELEC)=-18683.467 | | E(HARM)=91.358 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=53.008 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16291.643 grad(E)=2.427 E(BOND)=354.340 E(ANGL)=155.051 | | E(DIHE)=891.401 E(IMPR)=41.765 E(VDW )=814.036 E(ELEC)=-18702.839 | | E(HARM)=96.046 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=55.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-16292.904 grad(E)=2.864 E(BOND)=353.721 E(ANGL)=154.963 | | E(DIHE)=891.458 E(IMPR)=41.719 E(VDW )=815.937 E(ELEC)=-18707.063 | | E(HARM)=97.186 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=55.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16344.973 grad(E)=2.589 E(BOND)=350.067 E(ANGL)=149.426 | | E(DIHE)=890.791 E(IMPR)=42.343 E(VDW )=818.433 E(ELEC)=-18757.496 | | E(HARM)=105.326 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=52.652 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16351.025 grad(E)=3.570 E(BOND)=361.102 E(ANGL)=150.621 | | E(DIHE)=890.482 E(IMPR)=42.832 E(VDW )=820.276 E(ELEC)=-18781.698 | | E(HARM)=109.719 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=51.256 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16412.940 grad(E)=3.263 E(BOND)=374.076 E(ANGL)=156.086 | | E(DIHE)=889.073 E(IMPR)=42.921 E(VDW )=825.405 E(ELEC)=-18877.489 | | E(HARM)=125.419 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=45.013 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16413.135 grad(E)=3.435 E(BOND)=376.984 E(ANGL)=157.193 | | E(DIHE)=888.992 E(IMPR)=42.975 E(VDW )=825.901 E(ELEC)=-18883.175 | | E(HARM)=126.455 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=44.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-16463.501 grad(E)=3.273 E(BOND)=406.043 E(ANGL)=165.671 | | E(DIHE)=887.982 E(IMPR)=42.961 E(VDW )=835.639 E(ELEC)=-18989.093 | | E(HARM)=142.099 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=41.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16463.840 grad(E)=3.043 E(BOND)=400.836 E(ANGL)=164.350 | | E(DIHE)=888.056 E(IMPR)=42.922 E(VDW )=834.797 E(ELEC)=-18981.080 | | E(HARM)=140.815 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=42.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16508.349 grad(E)=2.756 E(BOND)=412.441 E(ANGL)=167.537 | | E(DIHE)=886.748 E(IMPR)=43.234 E(VDW )=837.040 E(ELEC)=-19055.154 | | E(HARM)=152.904 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=44.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-16508.944 grad(E)=3.058 E(BOND)=417.863 E(ANGL)=168.651 | | E(DIHE)=886.582 E(IMPR)=43.303 E(VDW )=837.489 E(ELEC)=-19064.775 | | E(HARM)=154.584 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=44.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-16548.209 grad(E)=3.181 E(BOND)=420.725 E(ANGL)=164.902 | | E(DIHE)=885.269 E(IMPR)=44.226 E(VDW )=843.009 E(ELEC)=-19127.823 | | E(HARM)=168.325 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=50.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-16548.626 grad(E)=2.900 E(BOND)=417.387 E(ANGL)=164.642 | | E(DIHE)=885.388 E(IMPR)=44.116 E(VDW )=842.356 E(ELEC)=-19121.926 | | E(HARM)=166.950 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=49.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16590.271 grad(E)=2.579 E(BOND)=409.195 E(ANGL)=159.171 | | E(DIHE)=884.628 E(IMPR)=44.820 E(VDW )=848.607 E(ELEC)=-19168.271 | | E(HARM)=177.099 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=52.081 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-16591.815 grad(E)=3.035 E(BOND)=413.016 E(ANGL)=159.622 | | E(DIHE)=884.458 E(IMPR)=45.048 E(VDW )=850.260 E(ELEC)=-19179.078 | | E(HARM)=179.680 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=52.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16636.828 grad(E)=2.888 E(BOND)=402.361 E(ANGL)=165.486 | | E(DIHE)=883.173 E(IMPR)=45.436 E(VDW )=854.634 E(ELEC)=-19235.402 | | E(HARM)=193.332 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=51.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16830.160 grad(E)=2.983 E(BOND)=402.361 E(ANGL)=165.486 | | E(DIHE)=883.173 E(IMPR)=45.436 E(VDW )=854.634 E(ELEC)=-19235.402 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=51.662 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16839.169 grad(E)=2.434 E(BOND)=395.996 E(ANGL)=164.285 | | E(DIHE)=883.055 E(IMPR)=45.565 E(VDW )=853.785 E(ELEC)=-19235.469 | | E(HARM)=0.005 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=51.265 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-16855.385 grad(E)=2.269 E(BOND)=388.038 E(ANGL)=161.431 | | E(DIHE)=882.580 E(IMPR)=46.103 E(VDW )=850.473 E(ELEC)=-19235.736 | | E(HARM)=0.115 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=49.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16878.367 grad(E)=1.686 E(BOND)=383.556 E(ANGL)=161.130 | | E(DIHE)=881.714 E(IMPR)=46.565 E(VDW )=844.412 E(ELEC)=-19244.961 | | E(HARM)=0.308 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=47.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16889.529 grad(E)=2.495 E(BOND)=390.904 E(ANGL)=164.387 | | E(DIHE)=880.564 E(IMPR)=47.379 E(VDW )=837.042 E(ELEC)=-19257.248 | | E(HARM)=0.849 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=43.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16921.050 grad(E)=2.630 E(BOND)=393.132 E(ANGL)=175.590 | | E(DIHE)=878.711 E(IMPR)=50.545 E(VDW )=823.697 E(ELEC)=-19289.005 | | E(HARM)=2.749 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=39.106 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16921.288 grad(E)=2.418 E(BOND)=391.235 E(ANGL)=174.125 | | E(DIHE)=878.856 E(IMPR)=50.261 E(VDW )=824.645 E(ELEC)=-19286.497 | | E(HARM)=2.546 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=39.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16951.809 grad(E)=2.327 E(BOND)=383.336 E(ANGL)=184.747 | | E(DIHE)=877.163 E(IMPR)=53.535 E(VDW )=812.744 E(ELEC)=-19312.840 | | E(HARM)=5.232 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=39.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16951.842 grad(E)=2.403 E(BOND)=383.760 E(ANGL)=185.302 | | E(DIHE)=877.106 E(IMPR)=53.658 E(VDW )=812.379 E(ELEC)=-19313.732 | | E(HARM)=5.346 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=39.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16984.966 grad(E)=2.299 E(BOND)=385.415 E(ANGL)=199.657 | | E(DIHE)=875.130 E(IMPR)=57.392 E(VDW )=801.970 E(ELEC)=-19360.629 | | E(HARM)=9.502 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=41.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16985.254 grad(E)=2.521 E(BOND)=387.674 E(ANGL)=201.616 | | E(DIHE)=874.929 E(IMPR)=57.819 E(VDW )=801.065 E(ELEC)=-19365.435 | | E(HARM)=10.021 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=41.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17018.104 grad(E)=2.448 E(BOND)=398.922 E(ANGL)=215.853 | | E(DIHE)=873.458 E(IMPR)=61.294 E(VDW )=794.562 E(ELEC)=-19425.291 | | E(HARM)=16.462 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=43.877 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-17018.107 grad(E)=2.470 E(BOND)=399.219 E(ANGL)=216.041 | | E(DIHE)=873.444 E(IMPR)=61.332 E(VDW )=794.514 E(ELEC)=-19425.859 | | E(HARM)=16.533 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=43.899 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17046.410 grad(E)=2.499 E(BOND)=405.908 E(ANGL)=227.044 | | E(DIHE)=871.836 E(IMPR)=63.933 E(VDW )=792.195 E(ELEC)=-19476.926 | | E(HARM)=24.539 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=43.556 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-17046.781 grad(E)=2.223 E(BOND)=402.849 E(ANGL)=225.364 | | E(DIHE)=872.001 E(IMPR)=63.641 E(VDW )=792.340 E(ELEC)=-19471.677 | | E(HARM)=23.613 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=43.577 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17073.314 grad(E)=2.063 E(BOND)=406.166 E(ANGL)=232.715 | | E(DIHE)=870.840 E(IMPR)=64.955 E(VDW )=795.600 E(ELEC)=-19517.578 | | E(HARM)=30.560 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=41.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17073.800 grad(E)=2.360 E(BOND)=409.355 E(ANGL)=234.454 | | E(DIHE)=870.660 E(IMPR)=65.177 E(VDW )=796.196 E(ELEC)=-19524.720 | | E(HARM)=31.760 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=41.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17108.348 grad(E)=2.243 E(BOND)=404.305 E(ANGL)=238.128 | | E(DIHE)=869.436 E(IMPR)=65.675 E(VDW )=805.885 E(ELEC)=-19574.164 | | E(HARM)=41.018 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=38.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17111.190 grad(E)=2.969 E(BOND)=409.499 E(ANGL)=241.401 | | E(DIHE)=868.963 E(IMPR)=65.928 E(VDW )=809.964 E(ELEC)=-19593.264 | | E(HARM)=45.054 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=37.807 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17159.044 grad(E)=2.475 E(BOND)=393.382 E(ANGL)=244.399 | | E(DIHE)=867.332 E(IMPR)=65.779 E(VDW )=824.635 E(ELEC)=-19657.574 | | E(HARM)=61.077 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=37.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17162.947 grad(E)=3.222 E(BOND)=397.101 E(ANGL)=248.161 | | E(DIHE)=866.713 E(IMPR)=65.844 E(VDW )=830.820 E(ELEC)=-19682.681 | | E(HARM)=68.179 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=37.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17220.470 grad(E)=3.133 E(BOND)=402.279 E(ANGL)=254.750 | | E(DIHE)=864.857 E(IMPR)=64.774 E(VDW )=846.832 E(ELEC)=-19795.034 | | E(HARM)=96.218 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=40.783 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17221.173 grad(E)=3.486 E(BOND)=407.546 E(ANGL)=256.509 | | E(DIHE)=864.638 E(IMPR)=64.708 E(VDW )=849.163 E(ELEC)=-19809.198 | | E(HARM)=100.163 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=41.265 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-17280.288 grad(E)=2.994 E(BOND)=419.737 E(ANGL)=259.857 | | E(DIHE)=862.465 E(IMPR)=64.403 E(VDW )=869.716 E(ELEC)=-19943.618 | | E(HARM)=137.373 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=46.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17280.298 grad(E)=3.030 E(BOND)=420.403 E(ANGL)=260.006 | | E(DIHE)=862.438 E(IMPR)=64.406 E(VDW )=870.045 E(ELEC)=-19945.363 | | E(HARM)=137.902 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=46.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17322.109 grad(E)=2.918 E(BOND)=426.428 E(ANGL)=253.159 | | E(DIHE)=860.952 E(IMPR)=64.280 E(VDW )=886.610 E(ELEC)=-20032.756 | | E(HARM)=167.172 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=49.656 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17322.179 grad(E)=2.807 E(BOND)=424.967 E(ANGL)=253.167 | | E(DIHE)=861.010 E(IMPR)=64.273 E(VDW )=885.881 E(ELEC)=-20029.299 | | E(HARM)=165.941 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=49.513 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-17356.328 grad(E)=2.514 E(BOND)=431.322 E(ANGL)=251.148 | | E(DIHE)=859.117 E(IMPR)=63.798 E(VDW )=897.833 E(ELEC)=-20100.213 | | E(HARM)=189.299 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=50.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17356.374 grad(E)=2.429 E(BOND)=430.209 E(ANGL)=250.985 | | E(DIHE)=859.183 E(IMPR)=63.806 E(VDW )=897.384 E(ELEC)=-20097.716 | | E(HARM)=188.432 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=50.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17382.927 grad(E)=2.201 E(BOND)=425.659 E(ANGL)=248.040 | | E(DIHE)=857.725 E(IMPR)=63.612 E(VDW )=905.717 E(ELEC)=-20136.671 | | E(HARM)=203.352 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=48.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17383.057 grad(E)=2.344 E(BOND)=426.647 E(ANGL)=248.147 | | E(DIHE)=857.616 E(IMPR)=63.613 E(VDW )=906.420 E(ELEC)=-20139.598 | | E(HARM)=204.526 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=47.887 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17409.434 grad(E)=2.020 E(BOND)=412.470 E(ANGL)=242.288 | | E(DIHE)=855.935 E(IMPR)=63.453 E(VDW )=914.365 E(ELEC)=-20163.563 | | E(HARM)=217.917 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=44.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17409.566 grad(E)=2.152 E(BOND)=412.630 E(ANGL)=242.214 | | E(DIHE)=855.809 E(IMPR)=63.461 E(VDW )=915.063 E(ELEC)=-20165.384 | | E(HARM)=218.989 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=44.656 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17428.948 grad(E)=2.264 E(BOND)=410.932 E(ANGL)=241.055 | | E(DIHE)=854.214 E(IMPR)=63.541 E(VDW )=921.563 E(ELEC)=-20194.949 | | E(HARM)=229.324 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=42.429 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-17429.248 grad(E)=2.022 E(BOND)=409.331 E(ANGL)=240.771 | | E(DIHE)=854.388 E(IMPR)=63.508 E(VDW )=920.766 E(ELEC)=-20191.685 | | E(HARM)=228.127 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=42.661 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17448.427 grad(E)=1.860 E(BOND)=409.523 E(ANGL)=237.444 | | E(DIHE)=853.473 E(IMPR)=63.614 E(VDW )=922.713 E(ELEC)=-20214.777 | | E(HARM)=234.280 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=42.518 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-17448.675 grad(E)=2.054 E(BOND)=411.081 E(ANGL)=237.414 | | E(DIHE)=853.359 E(IMPR)=63.652 E(VDW )=923.024 E(ELEC)=-20217.708 | | E(HARM)=235.116 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=42.512 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-17465.790 grad(E)=2.090 E(BOND)=414.176 E(ANGL)=233.971 | | E(DIHE)=851.924 E(IMPR)=63.914 E(VDW )=921.799 E(ELEC)=-20238.834 | | E(HARM)=240.535 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=44.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-17466.029 grad(E)=1.886 E(BOND)=412.477 E(ANGL)=233.942 | | E(DIHE)=852.073 E(IMPR)=63.866 E(VDW )=921.864 E(ELEC)=-20236.626 | | E(HARM)=239.917 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=43.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17481.550 grad(E)=1.696 E(BOND)=415.395 E(ANGL)=231.953 | | E(DIHE)=851.056 E(IMPR)=63.952 E(VDW )=921.490 E(ELEC)=-20255.833 | | E(HARM)=242.306 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=45.658 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60124 -0.27907 -16.68559 velocity [A/ps] : 0.00695 -0.01560 0.01313 ang. mom. [amu A/ps] : 107714.99800 -34541.97145 -20495.93934 kin. ener. [Kcal/mol] : 0.16588 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60124 -0.27907 -16.68559 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15985.211 E(kin)=1738.645 temperature=97.490 | | Etotal =-17723.856 grad(E)=1.803 E(BOND)=415.395 E(ANGL)=231.953 | | E(DIHE)=851.056 E(IMPR)=63.952 E(VDW )=921.490 E(ELEC)=-20255.833 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=45.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14315.939 E(kin)=1591.976 temperature=89.266 | | Etotal =-15907.914 grad(E)=15.916 E(BOND)=976.048 E(ANGL)=574.170 | | E(DIHE)=838.328 E(IMPR)=81.337 E(VDW )=921.708 E(ELEC)=-19952.819 | | E(HARM)=601.554 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=47.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14938.156 E(kin)=1514.170 temperature=84.903 | | Etotal =-16452.326 grad(E)=13.175 E(BOND)=755.018 E(ANGL)=490.461 | | E(DIHE)=844.778 E(IMPR)=74.408 E(VDW )=968.879 E(ELEC)=-20097.056 | | E(HARM)=459.864 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=46.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=530.212 E(kin)=181.631 temperature=10.185 | | Etotal =429.579 grad(E)=2.267 E(BOND)=99.920 E(ANGL)=82.364 | | E(DIHE)=3.890 E(IMPR)=4.318 E(VDW )=34.140 E(ELEC)=122.691 | | E(HARM)=209.499 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=1.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14567.752 E(kin)=1805.918 temperature=101.262 | | Etotal =-16373.671 grad(E)=15.084 E(BOND)=737.336 E(ANGL)=570.529 | | E(DIHE)=835.845 E(IMPR)=81.839 E(VDW )=992.353 E(ELEC)=-20192.976 | | E(HARM)=548.276 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=47.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14425.100 E(kin)=1832.639 temperature=102.761 | | Etotal =-16257.739 grad(E)=14.335 E(BOND)=796.049 E(ANGL)=545.400 | | E(DIHE)=834.564 E(IMPR)=83.530 E(VDW )=939.403 E(ELEC)=-20108.146 | | E(HARM)=598.214 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=48.071 | | 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)=80.317 E(kin)=119.637 temperature=6.708 | | Etotal =139.973 grad(E)=1.429 E(BOND)=85.781 E(ANGL)=60.706 | | E(DIHE)=2.383 E(IMPR)=1.700 E(VDW )=24.296 E(ELEC)=101.129 | | E(HARM)=27.912 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=2.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14681.628 E(kin)=1673.405 temperature=93.832 | | Etotal =-16355.032 grad(E)=13.755 E(BOND)=775.534 E(ANGL)=517.931 | | E(DIHE)=839.671 E(IMPR)=78.969 E(VDW )=954.141 E(ELEC)=-20102.601 | | E(HARM)=529.039 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=47.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=457.815 E(kin)=221.376 temperature=12.413 | | Etotal =333.963 grad(E)=1.982 E(BOND)=95.352 E(ANGL)=77.389 | | E(DIHE)=6.040 E(IMPR)=5.619 E(VDW )=33.093 E(ELEC)=112.565 | | E(HARM)=164.680 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=2.087 | | 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 574374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14561.533 E(kin)=1860.461 temperature=104.321 | | Etotal =-16421.994 grad(E)=13.094 E(BOND)=721.003 E(ANGL)=494.588 | | E(DIHE)=850.569 E(IMPR)=84.072 E(VDW )=906.167 E(ELEC)=-20092.136 | | E(HARM)=561.217 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=47.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14579.644 E(kin)=1783.783 temperature=100.021 | | Etotal =-16363.427 grad(E)=13.952 E(BOND)=777.293 E(ANGL)=539.224 | | E(DIHE)=843.133 E(IMPR)=83.190 E(VDW )=962.078 E(ELEC)=-20164.921 | | E(HARM)=544.851 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=47.381 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.406 E(kin)=99.775 temperature=5.595 | | Etotal =95.948 grad(E)=1.224 E(BOND)=76.096 E(ANGL)=42.331 | | E(DIHE)=5.491 E(IMPR)=1.493 E(VDW )=25.248 E(ELEC)=26.721 | | E(HARM)=12.158 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=1.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14647.633 E(kin)=1710.198 temperature=95.895 | | Etotal =-16357.831 grad(E)=13.820 E(BOND)=776.120 E(ANGL)=525.028 | | E(DIHE)=840.825 E(IMPR)=80.376 E(VDW )=956.787 E(ELEC)=-20123.374 | | E(HARM)=534.310 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=47.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=377.017 E(kin)=196.716 temperature=11.030 | | Etotal =278.278 grad(E)=1.768 E(BOND)=89.400 E(ANGL)=68.489 | | E(DIHE)=6.086 E(IMPR)=5.074 E(VDW )=30.928 E(ELEC)=97.715 | | E(HARM)=134.850 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14633.520 E(kin)=1714.645 temperature=96.144 | | Etotal =-16348.165 grad(E)=14.191 E(BOND)=793.680 E(ANGL)=527.128 | | E(DIHE)=857.034 E(IMPR)=78.944 E(VDW )=984.584 E(ELEC)=-20177.295 | | E(HARM)=536.821 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=46.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14613.005 E(kin)=1793.630 temperature=100.573 | | Etotal =-16406.635 grad(E)=13.923 E(BOND)=760.647 E(ANGL)=529.378 | | E(DIHE)=856.836 E(IMPR)=84.887 E(VDW )=935.396 E(ELEC)=-20167.542 | | E(HARM)=542.047 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=47.201 | | 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)=19.682 E(kin)=71.018 temperature=3.982 | | Etotal =66.059 grad(E)=0.683 E(BOND)=57.015 E(ANGL)=25.748 | | E(DIHE)=3.026 E(IMPR)=2.003 E(VDW )=35.504 E(ELEC)=38.661 | | E(HARM)=9.579 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=1.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14638.976 E(kin)=1731.056 temperature=97.065 | | Etotal =-16370.032 grad(E)=13.846 E(BOND)=772.252 E(ANGL)=526.116 | | E(DIHE)=844.828 E(IMPR)=81.504 E(VDW )=951.439 E(ELEC)=-20134.416 | | E(HARM)=536.244 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=47.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=326.999 E(kin)=177.733 temperature=9.966 | | Etotal =244.165 grad(E)=1.570 E(BOND)=82.776 E(ANGL)=60.724 | | E(DIHE)=8.839 E(IMPR)=4.912 E(VDW )=33.442 E(ELEC)=88.886 | | E(HARM)=116.930 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=1.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60365 -0.27857 -16.68459 velocity [A/ps] : -0.00066 -0.04564 -0.01670 ang. mom. [amu A/ps] :-119856.94926 -52412.71075 66888.88292 kin. ener. [Kcal/mol] : 0.84450 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60365 -0.27857 -16.68459 velocity [A/ps] : 0.01932 0.00591 -0.01945 ang. mom. [amu A/ps] : -48777.54233-149666.92468-187172.28499 kin. ener. [Kcal/mol] : 0.28116 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60365 -0.27857 -16.68459 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13263.803 E(kin)=3621.184 temperature=203.049 | | Etotal =-16884.986 grad(E)=13.914 E(BOND)=793.680 E(ANGL)=527.128 | | E(DIHE)=857.034 E(IMPR)=78.944 E(VDW )=984.584 E(ELEC)=-20177.295 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=46.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10962.070 E(kin)=3349.923 temperature=187.839 | | Etotal =-14311.993 grad(E)=23.346 E(BOND)=1541.188 E(ANGL)=1009.612 | | E(DIHE)=855.828 E(IMPR)=108.088 E(VDW )=895.694 E(ELEC)=-19816.556 | | E(HARM)=1031.858 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=57.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11852.297 E(kin)=3190.483 temperature=178.898 | | Etotal =-15042.780 grad(E)=21.019 E(BOND)=1264.571 E(ANGL)=875.739 | | E(DIHE)=857.989 E(IMPR)=92.699 E(VDW )=988.615 E(ELEC)=-20014.793 | | E(HARM)=831.115 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=53.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=752.787 E(kin)=229.357 temperature=12.861 | | Etotal =625.709 grad(E)=1.893 E(BOND)=122.989 E(ANGL)=108.979 | | E(DIHE)=2.288 E(IMPR)=7.292 E(VDW )=63.875 E(ELEC)=162.045 | | E(HARM)=362.137 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=4.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11031.670 E(kin)=3561.834 temperature=199.721 | | Etotal =-14593.504 grad(E)=23.474 E(BOND)=1362.942 E(ANGL)=1047.001 | | E(DIHE)=842.993 E(IMPR)=98.173 E(VDW )=1078.451 E(ELEC)=-20017.883 | | E(HARM)=929.103 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=59.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10941.244 E(kin)=3585.443 temperature=201.045 | | Etotal =-14526.687 grad(E)=22.538 E(BOND)=1377.606 E(ANGL)=973.047 | | E(DIHE)=853.827 E(IMPR)=103.925 E(VDW )=1008.222 E(ELEC)=-19909.261 | | E(HARM)=1003.426 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=54.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.248 E(kin)=127.389 temperature=7.143 | | Etotal =134.303 grad(E)=1.157 E(BOND)=86.087 E(ANGL)=77.473 | | E(DIHE)=5.764 E(IMPR)=3.221 E(VDW )=48.745 E(ELEC)=74.433 | | E(HARM)=34.317 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=3.324 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11396.770 E(kin)=3387.963 temperature=189.972 | | Etotal =-14784.733 grad(E)=21.779 E(BOND)=1321.089 E(ANGL)=924.393 | | E(DIHE)=855.908 E(IMPR)=98.312 E(VDW )=998.418 E(ELEC)=-19962.027 | | E(HARM)=917.271 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=54.069 | | 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 100 steps ----------------------- | E(kin)+E(total)=701.156 E(kin)=270.951 temperature=15.193 | | Etotal =520.925 grad(E)=1.743 E(BOND)=120.262 E(ANGL)=106.332 | | E(DIHE)=4.854 E(IMPR)=7.955 E(VDW )=57.656 E(ELEC)=136.688 | | E(HARM)=271.262 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=3.917 | | 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 575475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11027.823 E(kin)=3584.553 temperature=200.995 | | Etotal =-14612.376 grad(E)=22.048 E(BOND)=1350.450 E(ANGL)=919.781 | | E(DIHE)=859.623 E(IMPR)=92.975 E(VDW )=970.223 E(ELEC)=-19860.957 | | E(HARM)=986.094 E(CDIH)=11.905 E(NCS )=0.000 E(NOE )=57.530 | | 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)=-11059.761 E(kin)=3565.578 temperature=199.931 | | Etotal =-14625.339 grad(E)=22.318 E(BOND)=1358.723 E(ANGL)=953.026 | | E(DIHE)=852.750 E(IMPR)=91.880 E(VDW )=1017.435 E(ELEC)=-19896.338 | | E(HARM)=932.810 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=57.530 | | 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)=18.908 E(kin)=104.769 temperature=5.875 | | Etotal =103.396 grad(E)=0.955 E(BOND)=70.699 E(ANGL)=58.282 | | E(DIHE)=3.579 E(IMPR)=2.654 E(VDW )=46.065 E(ELEC)=52.783 | | E(HARM)=32.943 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=2.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11284.434 E(kin)=3447.168 temperature=193.291 | | Etotal =-14731.602 grad(E)=21.958 E(BOND)=1333.634 E(ANGL)=933.938 | | E(DIHE)=854.855 E(IMPR)=96.168 E(VDW )=1004.757 E(ELEC)=-19940.131 | | E(HARM)=922.450 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=55.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=594.226 E(kin)=244.157 temperature=13.690 | | Etotal =436.025 grad(E)=1.547 E(BOND)=107.809 E(ANGL)=94.086 | | E(DIHE)=4.711 E(IMPR)=7.330 E(VDW )=54.807 E(ELEC)=119.764 | | E(HARM)=222.421 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=3.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11170.065 E(kin)=3656.524 temperature=205.031 | | Etotal =-14826.588 grad(E)=21.235 E(BOND)=1302.296 E(ANGL)=899.862 | | E(DIHE)=865.395 E(IMPR)=86.860 E(VDW )=1014.600 E(ELEC)=-19973.072 | | E(HARM)=915.736 E(CDIH)=7.074 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11082.538 E(kin)=3592.402 temperature=201.435 | | Etotal =-14674.939 grad(E)=22.267 E(BOND)=1354.182 E(ANGL)=948.926 | | E(DIHE)=862.548 E(IMPR)=94.075 E(VDW )=983.712 E(ELEC)=-19933.787 | | E(HARM)=954.539 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=53.160 | | 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)=48.206 E(kin)=66.961 temperature=3.755 | | Etotal =84.556 grad(E)=0.574 E(BOND)=63.617 E(ANGL)=38.516 | | E(DIHE)=1.201 E(IMPR)=3.693 E(VDW )=9.262 E(ELEC)=40.030 | | E(HARM)=24.823 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=3.258 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11233.960 E(kin)=3483.476 temperature=195.327 | | Etotal =-14717.436 grad(E)=22.035 E(BOND)=1338.771 E(ANGL)=937.685 | | E(DIHE)=856.778 E(IMPR)=95.645 E(VDW )=999.496 E(ELEC)=-19938.545 | | E(HARM)=930.473 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=54.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=522.544 E(kin)=223.126 temperature=12.511 | | Etotal =380.760 grad(E)=1.377 E(BOND)=99.036 E(ANGL)=83.977 | | E(DIHE)=5.301 E(IMPR)=6.673 E(VDW )=48.552 E(ELEC)=105.668 | | E(HARM)=193.521 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=3.805 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60062 -0.27957 -16.68558 velocity [A/ps] : 0.02092 -0.03002 -0.01738 ang. mom. [amu A/ps] :-134642.80336-110056.68299 53158.56295 kin. ener. [Kcal/mol] : 0.58640 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60062 -0.27957 -16.68558 velocity [A/ps] : 0.00117 0.02176 0.01651 ang. mom. [amu A/ps] : -30431.43303-245153.85236 -53597.68733 kin. ener. [Kcal/mol] : 0.26723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60062 -0.27957 -16.68558 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10354.035 E(kin)=5388.289 temperature=302.135 | | Etotal =-15742.324 grad(E)=20.782 E(BOND)=1302.296 E(ANGL)=899.862 | | E(DIHE)=865.395 E(IMPR)=86.860 E(VDW )=1014.600 E(ELEC)=-19973.072 | | E(HARM)=0.000 E(CDIH)=7.074 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 | ------------------------------------------------------------------------------- NBONDS: found 575077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7365.413 E(kin)=5106.169 temperature=286.316 | | Etotal =-12471.582 grad(E)=29.176 E(BOND)=2211.073 E(ANGL)=1395.580 | | E(DIHE)=865.083 E(IMPR)=119.575 E(VDW )=892.664 E(ELEC)=-19502.608 | | E(HARM)=1477.421 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=61.979 | | 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)=-8576.228 E(kin)=4859.754 temperature=272.499 | | Etotal =-13435.981 grad(E)=26.862 E(BOND)=1830.780 E(ANGL)=1270.120 | | E(DIHE)=862.406 E(IMPR)=102.257 E(VDW )=1020.478 E(ELEC)=-19752.467 | | E(HARM)=1164.659 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=56.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=992.540 E(kin)=268.308 temperature=15.045 | | Etotal =851.747 grad(E)=1.759 E(BOND)=158.815 E(ANGL)=124.407 | | E(DIHE)=3.770 E(IMPR)=8.867 E(VDW )=80.816 E(ELEC)=200.581 | | E(HARM)=507.458 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7443.625 E(kin)=5370.578 temperature=301.142 | | Etotal =-12814.203 grad(E)=29.334 E(BOND)=1971.215 E(ANGL)=1463.070 | | E(DIHE)=854.591 E(IMPR)=114.507 E(VDW )=1129.040 E(ELEC)=-19744.268 | | E(HARM)=1325.533 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=63.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7346.994 E(kin)=5371.797 temperature=301.210 | | Etotal =-12718.791 grad(E)=28.536 E(BOND)=1998.602 E(ANGL)=1407.474 | | E(DIHE)=854.161 E(IMPR)=118.787 E(VDW )=956.510 E(ELEC)=-19520.315 | | E(HARM)=1396.343 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=59.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.723 E(kin)=136.157 temperature=7.635 | | Etotal =144.581 grad(E)=1.021 E(BOND)=101.558 E(ANGL)=76.627 | | E(DIHE)=4.413 E(IMPR)=2.451 E(VDW )=89.026 E(ELEC)=123.142 | | E(HARM)=41.467 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=3.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7961.611 E(kin)=5115.775 temperature=286.854 | | Etotal =-13077.386 grad(E)=27.699 E(BOND)=1914.691 E(ANGL)=1338.797 | | E(DIHE)=858.284 E(IMPR)=110.522 E(VDW )=988.494 E(ELEC)=-19636.391 | | E(HARM)=1280.501 E(CDIH)=9.466 E(NCS )=0.000 E(NOE )=58.250 | | 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 100 steps ----------------------- | E(kin)+E(total)=933.355 E(kin)=332.883 temperature=18.666 | | Etotal =708.363 grad(E)=1.663 E(BOND)=157.509 E(ANGL)=124.060 | | E(DIHE)=5.817 E(IMPR)=10.518 E(VDW )=90.837 E(ELEC)=202.909 | | E(HARM)=378.201 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=3.879 | | 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 575627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7400.787 E(kin)=5345.251 temperature=299.722 | | Etotal =-12746.038 grad(E)=28.377 E(BOND)=1968.262 E(ANGL)=1390.266 | | E(DIHE)=865.300 E(IMPR)=118.129 E(VDW )=968.006 E(ELEC)=-19501.111 | | E(HARM)=1376.743 E(CDIH)=10.670 E(NCS )=0.000 E(NOE )=57.696 | | 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)=-7488.789 E(kin)=5340.405 temperature=299.450 | | Etotal =-12829.194 grad(E)=28.325 E(BOND)=1970.373 E(ANGL)=1391.325 | | E(DIHE)=857.092 E(IMPR)=111.375 E(VDW )=1045.558 E(ELEC)=-19616.637 | | E(HARM)=1340.869 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=60.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.203 E(kin)=107.481 temperature=6.027 | | Etotal =116.764 grad(E)=0.770 E(BOND)=76.057 E(ANGL)=71.359 | | E(DIHE)=5.179 E(IMPR)=4.855 E(VDW )=43.292 E(ELEC)=58.971 | | E(HARM)=36.412 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=3.178 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7804.003 E(kin)=5190.652 temperature=291.053 | | Etotal =-12994.656 grad(E)=27.908 E(BOND)=1933.252 E(ANGL)=1356.306 | | E(DIHE)=857.886 E(IMPR)=110.806 E(VDW )=1007.516 E(ELEC)=-19629.806 | | E(HARM)=1300.624 E(CDIH)=9.711 E(NCS )=0.000 E(NOE )=59.049 | | 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 150 steps ----------------------- | E(kin)+E(total)=794.364 E(kin)=298.224 temperature=16.722 | | Etotal =593.930 grad(E)=1.459 E(BOND)=138.408 E(ANGL)=112.121 | | E(DIHE)=5.641 E(IMPR)=9.043 E(VDW )=82.760 E(ELEC)=169.393 | | E(HARM)=310.820 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=3.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7580.954 E(kin)=5489.501 temperature=307.810 | | Etotal =-13070.455 grad(E)=27.018 E(BOND)=1908.475 E(ANGL)=1307.956 | | E(DIHE)=874.847 E(IMPR)=106.937 E(VDW )=1084.807 E(ELEC)=-19677.549 | | E(HARM)=1251.942 E(CDIH)=9.033 E(NCS )=0.000 E(NOE )=63.097 | | 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)=-7466.121 E(kin)=5383.339 temperature=301.857 | | Etotal =-12849.460 grad(E)=28.328 E(BOND)=1969.166 E(ANGL)=1368.520 | | E(DIHE)=870.433 E(IMPR)=107.605 E(VDW )=990.105 E(ELEC)=-19581.183 | | E(HARM)=1354.196 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=61.259 | | 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)=51.796 E(kin)=89.014 temperature=4.991 | | Etotal =108.654 grad(E)=0.729 E(BOND)=71.708 E(ANGL)=58.462 | | E(DIHE)=4.780 E(IMPR)=5.058 E(VDW )=37.539 E(ELEC)=52.519 | | E(HARM)=48.880 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7719.533 E(kin)=5238.824 temperature=293.754 | | Etotal =-12958.357 grad(E)=28.013 E(BOND)=1942.230 E(ANGL)=1359.360 | | E(DIHE)=861.023 E(IMPR)=110.006 E(VDW )=1003.163 E(ELEC)=-19617.650 | | E(HARM)=1314.017 E(CDIH)=9.893 E(NCS )=0.000 E(NOE )=59.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=703.802 E(kin)=275.038 temperature=15.422 | | Etotal =521.026 grad(E)=1.328 E(BOND)=126.075 E(ANGL)=101.542 | | E(DIHE)=7.687 E(IMPR)=8.345 E(VDW )=74.472 E(ELEC)=150.510 | | E(HARM)=271.279 E(CDIH)=3.122 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] : 47.60422 -0.27971 -16.68371 velocity [A/ps] : 0.00324 0.03086 -0.02000 ang. mom. [amu A/ps] : -35886.88898 45953.16211 200836.17945 kin. ener. [Kcal/mol] : 0.48736 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60422 -0.27971 -16.68371 velocity [A/ps] : 0.01258 -0.01529 0.01054 ang. mom. [amu A/ps] : 1188.04984-282186.09617-101736.04024 kin. ener. [Kcal/mol] : 0.17994 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60422 -0.27971 -16.68371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7223.012 E(kin)=7099.384 temperature=398.080 | | Etotal =-14322.397 grad(E)=26.555 E(BOND)=1908.475 E(ANGL)=1307.956 | | E(DIHE)=874.847 E(IMPR)=106.937 E(VDW )=1084.807 E(ELEC)=-19677.549 | | E(HARM)=0.000 E(CDIH)=9.033 E(NCS )=0.000 E(NOE )=63.097 | | 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 575622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3683.227 E(kin)=6846.541 temperature=383.903 | | Etotal =-10529.768 grad(E)=34.295 E(BOND)=2699.622 E(ANGL)=1897.775 | | E(DIHE)=858.637 E(IMPR)=133.009 E(VDW )=924.304 E(ELEC)=-19076.892 | | E(HARM)=1962.298 E(CDIH)=13.052 E(NCS )=0.000 E(NOE )=58.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5200.534 E(kin)=6552.666 temperature=367.425 | | Etotal =-11753.200 grad(E)=32.030 E(BOND)=2399.225 E(ANGL)=1714.795 | | E(DIHE)=869.771 E(IMPR)=116.463 E(VDW )=1017.383 E(ELEC)=-19425.315 | | E(HARM)=1476.120 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=64.774 | | 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)=1160.890 E(kin)=272.183 temperature=15.262 | | Etotal =1033.389 grad(E)=1.742 E(BOND)=175.348 E(ANGL)=167.811 | | E(DIHE)=3.973 E(IMPR)=8.143 E(VDW )=91.029 E(ELEC)=205.214 | | E(HARM)=644.733 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=5.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3795.608 E(kin)=7183.353 temperature=402.789 | | Etotal =-10978.961 grad(E)=34.456 E(BOND)=2511.334 E(ANGL)=1951.177 | | E(DIHE)=859.820 E(IMPR)=135.231 E(VDW )=1099.562 E(ELEC)=-19331.139 | | E(HARM)=1687.797 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=94.284 | | 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)=-3676.874 E(kin)=7162.539 temperature=401.622 | | Etotal =-10839.414 grad(E)=33.870 E(BOND)=2631.670 E(ANGL)=1863.992 | | E(DIHE)=856.971 E(IMPR)=134.239 E(VDW )=1021.834 E(ELEC)=-19196.179 | | E(HARM)=1761.027 E(CDIH)=13.342 E(NCS )=0.000 E(NOE )=73.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.245 E(kin)=132.040 temperature=7.404 | | Etotal =148.988 grad(E)=0.899 E(BOND)=75.190 E(ANGL)=88.817 | | E(DIHE)=2.185 E(IMPR)=3.973 E(VDW )=51.248 E(ELEC)=86.459 | | E(HARM)=63.106 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=7.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4438.704 E(kin)=6857.603 temperature=384.523 | | Etotal =-11296.307 grad(E)=32.950 E(BOND)=2515.448 E(ANGL)=1789.393 | | E(DIHE)=863.371 E(IMPR)=125.351 E(VDW )=1019.608 E(ELEC)=-19310.747 | | E(HARM)=1618.573 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=69.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1120.600 E(kin)=372.485 temperature=20.886 | | Etotal =868.215 grad(E)=1.663 E(BOND)=178.067 E(ANGL)=153.589 | | E(DIHE)=7.158 E(IMPR)=10.956 E(VDW )=73.901 E(ELEC)=194.730 | | E(HARM)=479.713 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=8.027 | | 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 575765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3820.676 E(kin)=7067.420 temperature=396.288 | | Etotal =-10888.096 grad(E)=33.545 E(BOND)=2627.547 E(ANGL)=1768.751 | | E(DIHE)=876.588 E(IMPR)=126.370 E(VDW )=1006.168 E(ELEC)=-19092.461 | | E(HARM)=1722.284 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=68.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3863.033 E(kin)=7132.695 temperature=399.948 | | Etotal =-10995.728 grad(E)=33.566 E(BOND)=2592.391 E(ANGL)=1843.058 | | E(DIHE)=864.037 E(IMPR)=125.536 E(VDW )=1041.897 E(ELEC)=-19224.698 | | E(HARM)=1679.588 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=71.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.239 E(kin)=115.164 temperature=6.458 | | Etotal =118.110 grad(E)=0.783 E(BOND)=67.842 E(ANGL)=76.214 | | E(DIHE)=4.136 E(IMPR)=5.593 E(VDW )=60.483 E(ELEC)=89.355 | | E(HARM)=30.001 E(CDIH)=2.258 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4246.814 E(kin)=6949.300 temperature=389.665 | | Etotal =-11196.114 grad(E)=33.155 E(BOND)=2541.096 E(ANGL)=1807.282 | | E(DIHE)=863.593 E(IMPR)=125.413 E(VDW )=1027.038 E(ELEC)=-19282.064 | | E(HARM)=1638.912 E(CDIH)=12.498 E(NCS )=0.000 E(NOE )=70.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=954.555 E(kin)=337.245 temperature=18.910 | | Etotal =726.126 grad(E)=1.461 E(BOND)=154.882 E(ANGL)=135.287 | | E(DIHE)=6.321 E(IMPR)=9.511 E(VDW )=70.503 E(ELEC)=172.008 | | E(HARM)=393.120 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=8.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3906.123 E(kin)=7357.013 temperature=412.526 | | Etotal =-11263.136 grad(E)=32.526 E(BOND)=2466.651 E(ANGL)=1720.194 | | E(DIHE)=873.493 E(IMPR)=120.939 E(VDW )=1012.948 E(ELEC)=-19205.389 | | E(HARM)=1650.080 E(CDIH)=21.420 E(NCS )=0.000 E(NOE )=76.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3809.269 E(kin)=7154.884 temperature=401.192 | | Etotal =-10964.154 grad(E)=33.643 E(BOND)=2606.661 E(ANGL)=1850.447 | | E(DIHE)=877.973 E(IMPR)=122.044 E(VDW )=1029.286 E(ELEC)=-19260.918 | | E(HARM)=1730.330 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=66.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.639 E(kin)=86.655 temperature=4.859 | | Etotal =104.865 grad(E)=0.569 E(BOND)=56.177 E(ANGL)=65.633 | | E(DIHE)=2.269 E(IMPR)=3.391 E(VDW )=21.699 E(ELEC)=66.974 | | E(HARM)=31.972 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=5.763 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4137.428 E(kin)=7000.696 temperature=392.547 | | Etotal =-11138.124 grad(E)=33.277 E(BOND)=2557.487 E(ANGL)=1818.073 | | E(DIHE)=867.188 E(IMPR)=124.570 E(VDW )=1027.600 E(ELEC)=-19276.777 | | E(HARM)=1661.766 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=69.318 | | 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)=848.345 E(kin)=308.387 temperature=17.292 | | Etotal =638.969 grad(E)=1.314 E(BOND)=139.951 E(ANGL)=123.098 | | E(DIHE)=8.368 E(IMPR)=8.535 E(VDW )=62.021 E(ELEC)=152.955 | | E(HARM)=343.118 E(CDIH)=4.221 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60133 -0.27667 -16.68334 velocity [A/ps] : 0.01939 -0.03146 0.00110 ang. mom. [amu A/ps] : -34509.94790 168975.80375 61538.25642 kin. ener. [Kcal/mol] : 0.48871 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60133 -0.27667 -16.68334 velocity [A/ps] : -0.06042 -0.04001 0.03738 ang. mom. [amu A/ps] : 176408.17019 59916.06480 -63904.31635 kin. ener. [Kcal/mol] : 2.37664 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60133 -0.27667 -16.68334 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4006.856 E(kin)=8906.360 temperature=499.402 | | Etotal =-12913.216 grad(E)=32.056 E(BOND)=2466.651 E(ANGL)=1720.194 | | E(DIHE)=873.493 E(IMPR)=120.939 E(VDW )=1012.948 E(ELEC)=-19205.389 | | E(HARM)=0.000 E(CDIH)=21.420 E(NCS )=0.000 E(NOE )=76.528 | | 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 575938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=68.058 E(kin)=8657.364 temperature=485.440 | | Etotal =-8589.306 grad(E)=38.457 E(BOND)=3331.138 E(ANGL)=2193.695 | | E(DIHE)=878.260 E(IMPR)=141.398 E(VDW )=837.264 E(ELEC)=-18514.378 | | E(HARM)=2448.204 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=84.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1756.989 E(kin)=8244.270 temperature=462.277 | | Etotal =-10001.259 grad(E)=36.186 E(BOND)=2980.074 E(ANGL)=2073.030 | | E(DIHE)=875.561 E(IMPR)=128.580 E(VDW )=964.796 E(ELEC)=-18901.376 | | E(HARM)=1787.127 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=75.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1376.109 E(kin)=298.798 temperature=16.754 | | Etotal =1264.886 grad(E)=1.570 E(BOND)=221.052 E(ANGL)=151.665 | | E(DIHE)=2.764 E(IMPR)=8.577 E(VDW )=94.978 E(ELEC)=221.686 | | E(HARM)=809.900 E(CDIH)=5.443 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 576667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-96.360 E(kin)=8863.892 temperature=497.021 | | Etotal =-8960.252 grad(E)=38.814 E(BOND)=3371.011 E(ANGL)=2354.464 | | E(DIHE)=872.730 E(IMPR)=144.320 E(VDW )=990.132 E(ELEC)=-18859.313 | | E(HARM)=2078.970 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=76.105 | | 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)=35.245 E(kin)=8951.503 temperature=501.933 | | Etotal =-8916.258 grad(E)=38.160 E(BOND)=3260.648 E(ANGL)=2300.346 | | E(DIHE)=874.389 E(IMPR)=144.068 E(VDW )=897.717 E(ELEC)=-18616.596 | | E(HARM)=2128.604 E(CDIH)=16.569 E(NCS )=0.000 E(NOE )=77.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.071 E(kin)=100.659 temperature=5.644 | | Etotal =150.287 grad(E)=0.494 E(BOND)=69.679 E(ANGL)=65.043 | | E(DIHE)=2.918 E(IMPR)=3.790 E(VDW )=68.277 E(ELEC)=89.680 | | E(HARM)=120.720 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=6.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-860.872 E(kin)=8597.887 temperature=482.105 | | Etotal =-9458.758 grad(E)=37.173 E(BOND)=3120.361 E(ANGL)=2186.688 | | E(DIHE)=874.975 E(IMPR)=136.324 E(VDW )=931.256 E(ELEC)=-18758.986 | | E(HARM)=1957.865 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=76.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1325.071 E(kin)=418.032 temperature=23.440 | | Etotal =1051.460 grad(E)=1.526 E(BOND)=215.731 E(ANGL)=162.894 | | E(DIHE)=2.902 E(IMPR)=10.195 E(VDW )=89.253 E(ELEC)=221.062 | | E(HARM)=603.661 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=8.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-111.070 E(kin)=8808.737 temperature=493.928 | | Etotal =-8919.807 grad(E)=38.338 E(BOND)=3275.682 E(ANGL)=2302.735 | | E(DIHE)=879.185 E(IMPR)=139.205 E(VDW )=931.858 E(ELEC)=-18622.123 | | E(HARM)=2075.540 E(CDIH)=23.280 E(NCS )=0.000 E(NOE )=74.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-94.014 E(kin)=8917.050 temperature=500.002 | | Etotal =-9011.065 grad(E)=37.917 E(BOND)=3233.623 E(ANGL)=2259.500 | | E(DIHE)=878.311 E(IMPR)=138.485 E(VDW )=1015.697 E(ELEC)=-18697.257 | | E(HARM)=2066.550 E(CDIH)=17.240 E(NCS )=0.000 E(NOE )=76.786 | | 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)=26.355 E(kin)=78.161 temperature=4.383 | | Etotal =80.045 grad(E)=0.444 E(BOND)=63.115 E(ANGL)=54.757 | | E(DIHE)=3.207 E(IMPR)=3.851 E(VDW )=40.642 E(ELEC)=70.932 | | E(HARM)=25.806 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=3.738 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-605.252 E(kin)=8704.274 temperature=488.071 | | Etotal =-9309.527 grad(E)=37.421 E(BOND)=3158.115 E(ANGL)=2210.958 | | E(DIHE)=876.087 E(IMPR)=137.044 E(VDW )=959.403 E(ELEC)=-18738.410 | | E(HARM)=1994.094 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=76.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1140.813 E(kin)=375.731 temperature=21.068 | | Etotal =885.280 grad(E)=1.320 E(BOND)=187.631 E(ANGL)=140.951 | | E(DIHE)=3.394 E(IMPR)=8.676 E(VDW )=86.289 E(ELEC)=187.358 | | E(HARM)=495.767 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=7.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-269.704 E(kin)=9204.184 temperature=516.102 | | Etotal =-9473.888 grad(E)=36.839 E(BOND)=3046.639 E(ANGL)=2217.569 | | E(DIHE)=883.142 E(IMPR)=135.738 E(VDW )=959.186 E(ELEC)=-18753.985 | | E(HARM)=1926.491 E(CDIH)=14.019 E(NCS )=0.000 E(NOE )=97.312 | | 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)=-139.275 E(kin)=8951.116 temperature=501.912 | | Etotal =-9090.390 grad(E)=37.839 E(BOND)=3200.192 E(ANGL)=2262.322 | | E(DIHE)=885.880 E(IMPR)=135.301 E(VDW )=944.189 E(ELEC)=-18714.828 | | E(HARM)=2092.571 E(CDIH)=18.651 E(NCS )=0.000 E(NOE )=85.330 | | 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)=38.946 E(kin)=85.300 temperature=4.783 | | Etotal =110.027 grad(E)=0.481 E(BOND)=79.585 E(ANGL)=62.472 | | E(DIHE)=3.695 E(IMPR)=3.364 E(VDW )=23.022 E(ELEC)=83.390 | | E(HARM)=68.748 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-488.758 E(kin)=8765.985 temperature=491.531 | | Etotal =-9254.743 grad(E)=37.526 E(BOND)=3168.634 E(ANGL)=2223.799 | | E(DIHE)=878.535 E(IMPR)=136.609 E(VDW )=955.600 E(ELEC)=-18732.514 | | E(HARM)=2018.713 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=78.900 | | 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 200 steps ----------------------- | E(kin)+E(total)=1008.555 E(kin)=345.143 temperature=19.353 | | Etotal =774.481 grad(E)=1.182 E(BOND)=168.284 E(ANGL)=127.949 | | E(DIHE)=5.480 E(IMPR)=7.736 E(VDW )=75.897 E(ELEC)=167.839 | | E(HARM)=432.826 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=8.048 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.00509 0.01918 0.00899 ang. mom. [amu A/ps] : 147431.77603-378859.75977-326122.65111 kin. ener. [Kcal/mol] : 0.16968 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.03510 -0.00017 0.00894 ang. mom. [amu A/ps] : -37159.94297-237919.18892-476067.43146 kin. ener. [Kcal/mol] : 0.46905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/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 15061 exclusions, 5043 interactions(1-4) and 10018 GB exclusions NBONDS: found 576522 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)=-622.815 E(kin)=9011.280 temperature=505.285 | | Etotal =-9634.095 grad(E)=36.405 E(BOND)=3046.639 E(ANGL)=2217.569 | | E(DIHE)=2649.427 E(IMPR)=135.738 E(VDW )=959.186 E(ELEC)=-18753.985 | | E(HARM)=0.000 E(CDIH)=14.019 E(NCS )=0.000 E(NOE )=97.312 | | 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 576244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-535.547 E(kin)=8986.160 temperature=503.877 | | Etotal =-9521.707 grad(E)=36.439 E(BOND)=3006.774 E(ANGL)=2398.484 | | E(DIHE)=2260.356 E(IMPR)=156.448 E(VDW )=720.624 E(ELEC)=-18181.528 | | E(HARM)=0.000 E(CDIH)=19.934 E(NCS )=0.000 E(NOE )=97.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-468.602 E(kin)=8906.371 temperature=499.403 | | Etotal =-9374.973 grad(E)=36.474 E(BOND)=3059.040 E(ANGL)=2294.625 | | E(DIHE)=2436.389 E(IMPR)=150.787 E(VDW )=970.426 E(ELEC)=-18387.343 | | E(HARM)=0.000 E(CDIH)=20.298 E(NCS )=0.000 E(NOE )=80.806 | | 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)=157.134 E(kin)=129.195 temperature=7.244 | | Etotal =184.203 grad(E)=0.287 E(BOND)=67.367 E(ANGL)=77.327 | | E(DIHE)=110.998 E(IMPR)=9.706 E(VDW )=137.073 E(ELEC)=220.742 | | E(HARM)=0.000 E(CDIH)=4.162 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 577034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1018.111 E(kin)=8968.553 temperature=502.889 | | Etotal =-9986.664 grad(E)=35.942 E(BOND)=2887.798 E(ANGL)=2496.018 | | E(DIHE)=2067.727 E(IMPR)=177.764 E(VDW )=653.326 E(ELEC)=-18370.104 | | E(HARM)=0.000 E(CDIH)=19.873 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-860.289 E(kin)=8975.322 temperature=503.269 | | Etotal =-9835.612 grad(E)=36.070 E(BOND)=2978.632 E(ANGL)=2373.244 | | E(DIHE)=2150.405 E(IMPR)=167.121 E(VDW )=614.842 E(ELEC)=-18226.516 | | E(HARM)=0.000 E(CDIH)=19.385 E(NCS )=0.000 E(NOE )=87.275 | | 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)=140.041 E(kin)=69.616 temperature=3.904 | | Etotal =118.251 grad(E)=0.222 E(BOND)=77.620 E(ANGL)=56.818 | | E(DIHE)=57.185 E(IMPR)=11.598 E(VDW )=42.616 E(ELEC)=90.058 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=5.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-664.446 E(kin)=8940.847 temperature=501.336 | | Etotal =-9605.292 grad(E)=36.272 E(BOND)=3018.836 E(ANGL)=2333.934 | | E(DIHE)=2293.397 E(IMPR)=158.954 E(VDW )=792.634 E(ELEC)=-18306.930 | | E(HARM)=0.000 E(CDIH)=19.842 E(NCS )=0.000 E(NOE )=84.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=245.980 E(kin)=109.350 temperature=6.132 | | Etotal =277.496 grad(E)=0.327 E(BOND)=83.054 E(ANGL)=78.417 | | E(DIHE)=168.054 E(IMPR)=13.456 E(VDW )=204.726 E(ELEC)=186.776 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=8.500 | | 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 580512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1243.400 E(kin)=8973.382 temperature=503.160 | | Etotal =-10216.783 grad(E)=36.106 E(BOND)=2798.367 E(ANGL)=2485.140 | | E(DIHE)=2037.374 E(IMPR)=194.664 E(VDW )=587.558 E(ELEC)=-18452.291 | | E(HARM)=0.000 E(CDIH)=20.757 E(NCS )=0.000 E(NOE )=111.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1157.237 E(kin)=8947.471 temperature=501.707 | | Etotal =-10104.709 grad(E)=35.726 E(BOND)=2921.690 E(ANGL)=2435.278 | | E(DIHE)=2066.035 E(IMPR)=187.558 E(VDW )=623.745 E(ELEC)=-18476.686 | | E(HARM)=0.000 E(CDIH)=21.972 E(NCS )=0.000 E(NOE )=115.699 | | 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)=63.947 E(kin)=73.478 temperature=4.120 | | Etotal =90.157 grad(E)=0.355 E(BOND)=75.769 E(ANGL)=50.749 | | E(DIHE)=12.304 E(IMPR)=6.809 E(VDW )=54.708 E(ELEC)=43.507 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=14.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-828.709 E(kin)=8943.055 temperature=501.460 | | Etotal =-9771.764 grad(E)=36.090 E(BOND)=2986.454 E(ANGL)=2367.716 | | E(DIHE)=2217.609 E(IMPR)=168.489 E(VDW )=736.338 E(ELEC)=-18363.515 | | E(HARM)=0.000 E(CDIH)=20.552 E(NCS )=0.000 E(NOE )=94.593 | | 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)=309.299 E(kin)=98.900 temperature=5.546 | | Etotal =330.865 grad(E)=0.423 E(BOND)=92.787 E(ANGL)=85.090 | | E(DIHE)=174.258 E(IMPR)=17.832 E(VDW )=187.824 E(ELEC)=174.045 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=18.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1416.069 E(kin)=8985.773 temperature=503.855 | | Etotal =-10401.842 grad(E)=35.574 E(BOND)=2840.242 E(ANGL)=2446.424 | | E(DIHE)=1990.254 E(IMPR)=198.697 E(VDW )=831.161 E(ELEC)=-18833.248 | | E(HARM)=0.000 E(CDIH)=19.377 E(NCS )=0.000 E(NOE )=105.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1323.893 E(kin)=8938.426 temperature=501.200 | | Etotal =-10262.319 grad(E)=35.485 E(BOND)=2896.113 E(ANGL)=2483.164 | | E(DIHE)=2009.852 E(IMPR)=193.075 E(VDW )=719.662 E(ELEC)=-18699.739 | | E(HARM)=0.000 E(CDIH)=20.673 E(NCS )=0.000 E(NOE )=114.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.774 E(kin)=61.165 temperature=3.430 | | Etotal =82.534 grad(E)=0.300 E(BOND)=53.794 E(ANGL)=39.812 | | E(DIHE)=9.942 E(IMPR)=2.590 E(VDW )=75.615 E(ELEC)=107.864 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=10.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-952.505 E(kin)=8941.898 temperature=501.395 | | Etotal =-9894.403 grad(E)=35.939 E(BOND)=2963.869 E(ANGL)=2396.578 | | E(DIHE)=2165.670 E(IMPR)=174.635 E(VDW )=732.169 E(ELEC)=-18447.571 | | E(HARM)=0.000 E(CDIH)=20.582 E(NCS )=0.000 E(NOE )=99.665 | | 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 200 steps ----------------------- | E(kin)+E(total)=343.908 E(kin)=90.968 temperature=5.101 | | Etotal =359.064 grad(E)=0.475 E(BOND)=93.332 E(ANGL)=91.244 | | E(DIHE)=175.762 E(IMPR)=18.801 E(VDW )=167.152 E(ELEC)=216.387 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=19.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1676.907 E(kin)=8971.202 temperature=503.038 | | Etotal =-10648.109 grad(E)=35.071 E(BOND)=2823.421 E(ANGL)=2381.146 | | E(DIHE)=1981.533 E(IMPR)=221.378 E(VDW )=765.670 E(ELEC)=-18940.797 | | E(HARM)=0.000 E(CDIH)=24.989 E(NCS )=0.000 E(NOE )=94.551 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1562.876 E(kin)=8946.906 temperature=501.676 | | Etotal =-10509.782 grad(E)=35.295 E(BOND)=2874.137 E(ANGL)=2468.815 | | E(DIHE)=1990.579 E(IMPR)=199.247 E(VDW )=776.214 E(ELEC)=-18948.788 | | E(HARM)=0.000 E(CDIH)=22.972 E(NCS )=0.000 E(NOE )=107.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.659 E(kin)=49.688 temperature=2.786 | | Etotal =80.206 grad(E)=0.292 E(BOND)=47.284 E(ANGL)=36.791 | | E(DIHE)=7.939 E(IMPR)=7.372 E(VDW )=24.044 E(ELEC)=50.642 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=9.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1074.580 E(kin)=8942.899 temperature=501.451 | | Etotal =-10017.479 grad(E)=35.810 E(BOND)=2945.922 E(ANGL)=2411.025 | | E(DIHE)=2130.652 E(IMPR)=179.558 E(VDW )=740.978 E(ELEC)=-18547.815 | | E(HARM)=0.000 E(CDIH)=21.060 E(NCS )=0.000 E(NOE )=101.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=393.780 E(kin)=84.368 temperature=4.731 | | Etotal =406.225 grad(E)=0.513 E(BOND)=93.296 E(ANGL)=88.125 | | E(DIHE)=172.138 E(IMPR)=19.763 E(VDW )=150.924 E(ELEC)=279.583 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=17.781 | | 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 600133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1916.102 E(kin)=8903.211 temperature=499.226 | | Etotal =-10819.314 grad(E)=34.957 E(BOND)=2866.365 E(ANGL)=2386.286 | | E(DIHE)=1966.049 E(IMPR)=216.067 E(VDW )=803.709 E(ELEC)=-19182.939 | | E(HARM)=0.000 E(CDIH)=23.891 E(NCS )=0.000 E(NOE )=101.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1788.949 E(kin)=8944.024 temperature=501.514 | | Etotal =-10732.973 grad(E)=35.177 E(BOND)=2851.407 E(ANGL)=2422.514 | | E(DIHE)=1968.209 E(IMPR)=203.070 E(VDW )=733.720 E(ELEC)=-19039.849 | | E(HARM)=0.000 E(CDIH)=21.760 E(NCS )=0.000 E(NOE )=106.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.149 E(kin)=51.598 temperature=2.893 | | Etotal =93.871 grad(E)=0.203 E(BOND)=47.073 E(ANGL)=39.125 | | E(DIHE)=11.911 E(IMPR)=7.744 E(VDW )=44.193 E(ELEC)=87.755 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=7.398 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1193.641 E(kin)=8943.087 temperature=501.461 | | Etotal =-10136.728 grad(E)=35.704 E(BOND)=2930.170 E(ANGL)=2412.940 | | E(DIHE)=2103.578 E(IMPR)=183.476 E(VDW )=739.768 E(ELEC)=-18629.820 | | E(HARM)=0.000 E(CDIH)=21.177 E(NCS )=0.000 E(NOE )=101.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=448.517 E(kin)=79.847 temperature=4.477 | | Etotal =458.352 grad(E)=0.531 E(BOND)=94.146 E(ANGL)=82.129 | | E(DIHE)=168.468 E(IMPR)=20.304 E(VDW )=138.977 E(ELEC)=316.302 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=16.618 | | 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 608923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2096.134 E(kin)=8976.039 temperature=503.309 | | Etotal =-11072.173 grad(E)=34.649 E(BOND)=2821.309 E(ANGL)=2357.388 | | E(DIHE)=1958.567 E(IMPR)=204.930 E(VDW )=688.272 E(ELEC)=-19228.253 | | E(HARM)=0.000 E(CDIH)=23.716 E(NCS )=0.000 E(NOE )=101.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1991.565 E(kin)=8941.096 temperature=501.350 | | Etotal =-10932.661 grad(E)=35.051 E(BOND)=2825.168 E(ANGL)=2406.331 | | E(DIHE)=1963.025 E(IMPR)=195.545 E(VDW )=748.527 E(ELEC)=-19191.372 | | E(HARM)=0.000 E(CDIH)=22.475 E(NCS )=0.000 E(NOE )=97.639 | | 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 50 steps ----------------------- | E(kin)+E(total)=65.669 E(kin)=49.112 temperature=2.754 | | Etotal =83.712 grad(E)=0.283 E(BOND)=42.915 E(ANGL)=32.654 | | E(DIHE)=8.909 E(IMPR)=11.086 E(VDW )=48.565 E(ELEC)=41.858 | | E(HARM)=0.000 E(CDIH)=5.168 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1307.630 E(kin)=8942.802 temperature=501.446 | | Etotal =-10250.433 grad(E)=35.611 E(BOND)=2915.170 E(ANGL)=2411.996 | | E(DIHE)=2083.499 E(IMPR)=185.200 E(VDW )=741.020 E(ELEC)=-18710.042 | | E(HARM)=0.000 E(CDIH)=21.362 E(NCS )=0.000 E(NOE )=101.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=501.006 E(kin)=76.222 temperature=4.274 | | Etotal =508.574 grad(E)=0.553 E(BOND)=95.971 E(ANGL)=77.067 | | E(DIHE)=163.577 E(IMPR)=19.717 E(VDW )=130.006 E(ELEC)=353.013 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=15.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2171.707 E(kin)=8997.129 temperature=504.492 | | Etotal =-11168.836 grad(E)=34.542 E(BOND)=2840.572 E(ANGL)=2359.813 | | E(DIHE)=1953.171 E(IMPR)=199.285 E(VDW )=717.671 E(ELEC)=-19359.390 | | E(HARM)=0.000 E(CDIH)=18.947 E(NCS )=0.000 E(NOE )=101.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2124.318 E(kin)=8926.731 temperature=500.544 | | Etotal =-11051.049 grad(E)=34.930 E(BOND)=2817.070 E(ANGL)=2390.091 | | E(DIHE)=1946.761 E(IMPR)=196.997 E(VDW )=733.873 E(ELEC)=-19259.152 | | E(HARM)=0.000 E(CDIH)=21.140 E(NCS )=0.000 E(NOE )=102.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.301 E(kin)=44.584 temperature=2.500 | | Etotal =53.493 grad(E)=0.348 E(BOND)=46.037 E(ANGL)=34.567 | | E(DIHE)=5.389 E(IMPR)=3.178 E(VDW )=22.731 E(ELEC)=62.446 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=3.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1409.716 E(kin)=8940.793 temperature=501.333 | | Etotal =-10350.510 grad(E)=35.526 E(BOND)=2902.907 E(ANGL)=2409.258 | | E(DIHE)=2066.407 E(IMPR)=186.675 E(VDW )=740.126 E(ELEC)=-18778.681 | | E(HARM)=0.000 E(CDIH)=21.334 E(NCS )=0.000 E(NOE )=101.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=540.961 E(kin)=73.214 temperature=4.105 | | Etotal =544.777 grad(E)=0.577 E(BOND)=96.833 E(ANGL)=73.476 | | E(DIHE)=159.566 E(IMPR)=18.885 E(VDW )=121.898 E(ELEC)=377.501 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=14.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2367.714 E(kin)=8869.116 temperature=497.314 | | Etotal =-11236.831 grad(E)=34.726 E(BOND)=2903.545 E(ANGL)=2332.655 | | E(DIHE)=1924.501 E(IMPR)=187.285 E(VDW )=698.850 E(ELEC)=-19417.043 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=117.518 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.690 E(kin)=8939.372 temperature=501.253 | | Etotal =-11251.063 grad(E)=34.713 E(BOND)=2798.645 E(ANGL)=2363.858 | | E(DIHE)=1927.714 E(IMPR)=189.695 E(VDW )=689.355 E(ELEC)=-19359.159 | | E(HARM)=0.000 E(CDIH)=20.617 E(NCS )=0.000 E(NOE )=118.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.476 E(kin)=47.808 temperature=2.681 | | Etotal =78.128 grad(E)=0.267 E(BOND)=52.793 E(ANGL)=33.417 | | E(DIHE)=15.132 E(IMPR)=8.237 E(VDW )=24.212 E(ELEC)=48.665 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=9.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1509.936 E(kin)=8940.636 temperature=501.324 | | Etotal =-10450.571 grad(E)=35.436 E(BOND)=2891.323 E(ANGL)=2404.213 | | E(DIHE)=2050.996 E(IMPR)=187.011 E(VDW )=734.485 E(ELEC)=-18843.178 | | E(HARM)=0.000 E(CDIH)=21.255 E(NCS )=0.000 E(NOE )=103.324 | | 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 450 steps ----------------------- | E(kin)+E(total)=584.088 E(kin)=70.844 temperature=3.972 | | Etotal =587.012 grad(E)=0.608 E(BOND)=98.580 E(ANGL)=71.599 | | E(DIHE)=156.709 E(IMPR)=18.041 E(VDW )=116.309 E(ELEC)=400.269 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=15.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2372.788 E(kin)=8840.941 temperature=495.734 | | Etotal =-11213.729 grad(E)=34.933 E(BOND)=2825.444 E(ANGL)=2440.014 | | E(DIHE)=1895.578 E(IMPR)=199.645 E(VDW )=670.858 E(ELEC)=-19368.703 | | E(HARM)=0.000 E(CDIH)=18.369 E(NCS )=0.000 E(NOE )=105.064 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2381.239 E(kin)=8917.316 temperature=500.016 | | Etotal =-11298.555 grad(E)=34.680 E(BOND)=2790.712 E(ANGL)=2378.088 | | E(DIHE)=1904.223 E(IMPR)=193.203 E(VDW )=674.914 E(ELEC)=-19365.708 | | E(HARM)=0.000 E(CDIH)=19.926 E(NCS )=0.000 E(NOE )=106.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.721 E(kin)=51.348 temperature=2.879 | | Etotal =58.104 grad(E)=0.244 E(BOND)=53.083 E(ANGL)=39.076 | | E(DIHE)=11.296 E(IMPR)=3.494 E(VDW )=13.565 E(ELEC)=50.013 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=6.220 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1597.066 E(kin)=8938.304 temperature=501.193 | | Etotal =-10535.369 grad(E)=35.360 E(BOND)=2881.262 E(ANGL)=2401.601 | | E(DIHE)=2036.319 E(IMPR)=187.630 E(VDW )=728.528 E(ELEC)=-18895.431 | | E(HARM)=0.000 E(CDIH)=21.122 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 500 steps ----------------------- | E(kin)+E(total)=612.766 E(kin)=69.495 temperature=3.897 | | Etotal =612.519 grad(E)=0.624 E(BOND)=99.695 E(ANGL)=69.484 | | E(DIHE)=155.092 E(IMPR)=17.251 E(VDW )=111.861 E(ELEC)=411.118 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=14.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2352.715 E(kin)=8895.114 temperature=498.771 | | Etotal =-11247.828 grad(E)=34.958 E(BOND)=2812.503 E(ANGL)=2412.735 | | E(DIHE)=1894.806 E(IMPR)=199.937 E(VDW )=655.429 E(ELEC)=-19359.046 | | E(HARM)=0.000 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=120.823 | | 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)=-2374.182 E(kin)=8917.103 temperature=500.005 | | Etotal =-11291.286 grad(E)=34.713 E(BOND)=2780.653 E(ANGL)=2374.037 | | E(DIHE)=1899.054 E(IMPR)=199.734 E(VDW )=640.141 E(ELEC)=-19315.653 | | E(HARM)=0.000 E(CDIH)=24.099 E(NCS )=0.000 E(NOE )=106.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.448 E(kin)=55.244 temperature=3.098 | | Etotal =64.104 grad(E)=0.417 E(BOND)=49.505 E(ANGL)=45.634 | | E(DIHE)=9.723 E(IMPR)=8.454 E(VDW )=27.460 E(ELEC)=46.665 | | E(HARM)=0.000 E(CDIH)=3.921 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1667.713 E(kin)=8936.376 temperature=501.085 | | Etotal =-10604.089 grad(E)=35.301 E(BOND)=2872.115 E(ANGL)=2399.095 | | E(DIHE)=2023.840 E(IMPR)=188.730 E(VDW )=720.493 E(ELEC)=-18933.633 | | E(HARM)=0.000 E(CDIH)=21.392 E(NCS )=0.000 E(NOE )=103.878 | | 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 550 steps ----------------------- | E(kin)+E(total)=625.568 E(kin)=68.594 temperature=3.846 | | Etotal =623.434 grad(E)=0.636 E(BOND)=100.473 E(ANGL)=68.126 | | E(DIHE)=153.077 E(IMPR)=17.004 E(VDW )=109.952 E(ELEC)=410.420 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=14.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2533.935 E(kin)=8891.843 temperature=498.588 | | Etotal =-11425.778 grad(E)=34.644 E(BOND)=2826.587 E(ANGL)=2390.242 | | E(DIHE)=1888.990 E(IMPR)=211.023 E(VDW )=695.889 E(ELEC)=-19554.257 | | E(HARM)=0.000 E(CDIH)=20.079 E(NCS )=0.000 E(NOE )=95.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.557 E(kin)=8938.019 temperature=501.177 | | Etotal =-11402.576 grad(E)=34.615 E(BOND)=2779.195 E(ANGL)=2401.457 | | E(DIHE)=1887.492 E(IMPR)=204.192 E(VDW )=635.931 E(ELEC)=-19431.633 | | E(HARM)=0.000 E(CDIH)=21.127 E(NCS )=0.000 E(NOE )=99.664 | | 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)=63.462 E(kin)=51.870 temperature=2.909 | | Etotal =74.532 grad(E)=0.336 E(BOND)=50.317 E(ANGL)=45.400 | | E(DIHE)=7.885 E(IMPR)=4.120 E(VDW )=40.477 E(ELEC)=94.622 | | E(HARM)=0.000 E(CDIH)=5.036 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 600 steps ----------------------------- | E(kin)+E(total)=-1734.116 E(kin)=8936.513 temperature=501.093 | | Etotal =-10670.630 grad(E)=35.244 E(BOND)=2864.372 E(ANGL)=2399.292 | | E(DIHE)=2012.478 E(IMPR)=190.019 E(VDW )=713.446 E(ELEC)=-18975.133 | | E(HARM)=0.000 E(CDIH)=21.370 E(NCS )=0.000 E(NOE )=103.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=638.407 E(kin)=67.360 temperature=3.777 | | Etotal =636.748 grad(E)=0.645 E(BOND)=100.619 E(ANGL)=66.533 | | E(DIHE)=151.344 E(IMPR)=16.874 E(VDW )=108.466 E(ELEC)=417.251 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=13.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2625.728 E(kin)=8965.487 temperature=502.717 | | Etotal =-11591.214 grad(E)=34.432 E(BOND)=2793.407 E(ANGL)=2341.957 | | E(DIHE)=1842.934 E(IMPR)=219.137 E(VDW )=577.173 E(ELEC)=-19491.584 | | E(HARM)=0.000 E(CDIH)=18.758 E(NCS )=0.000 E(NOE )=107.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2555.112 E(kin)=8931.021 temperature=500.785 | | Etotal =-11486.133 grad(E)=34.474 E(BOND)=2766.064 E(ANGL)=2389.900 | | E(DIHE)=1874.007 E(IMPR)=215.038 E(VDW )=583.343 E(ELEC)=-19436.593 | | E(HARM)=0.000 E(CDIH)=22.404 E(NCS )=0.000 E(NOE )=99.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.392 E(kin)=45.646 temperature=2.560 | | Etotal =58.163 grad(E)=0.219 E(BOND)=44.680 E(ANGL)=41.390 | | E(DIHE)=11.428 E(IMPR)=6.802 E(VDW )=41.170 E(ELEC)=66.381 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=5.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1797.270 E(kin)=8936.091 temperature=501.069 | | Etotal =-10733.361 grad(E)=35.185 E(BOND)=2856.810 E(ANGL)=2398.569 | | E(DIHE)=2001.826 E(IMPR)=191.943 E(VDW )=703.438 E(ELEC)=-19010.630 | | E(HARM)=0.000 E(CDIH)=21.450 E(NCS )=0.000 E(NOE )=103.233 | | 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 650 steps ----------------------- | E(kin)+E(total)=651.260 E(kin)=65.961 temperature=3.699 | | Etotal =649.416 grad(E)=0.656 E(BOND)=100.921 E(ANGL)=64.993 | | E(DIHE)=150.049 E(IMPR)=17.630 E(VDW )=110.418 E(ELEC)=419.720 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=13.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2388.533 E(kin)=8958.735 temperature=502.339 | | Etotal =-11347.268 grad(E)=34.742 E(BOND)=2808.566 E(ANGL)=2313.888 | | E(DIHE)=1910.228 E(IMPR)=207.457 E(VDW )=577.084 E(ELEC)=-19283.706 | | E(HARM)=0.000 E(CDIH)=21.532 E(NCS )=0.000 E(NOE )=97.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2507.826 E(kin)=8888.224 temperature=498.385 | | Etotal =-11396.050 grad(E)=34.541 E(BOND)=2778.286 E(ANGL)=2379.893 | | E(DIHE)=1889.419 E(IMPR)=216.829 E(VDW )=641.605 E(ELEC)=-19426.922 | | E(HARM)=0.000 E(CDIH)=18.983 E(NCS )=0.000 E(NOE )=105.857 | | 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)=100.895 E(kin)=63.682 temperature=3.571 | | Etotal =110.910 grad(E)=0.295 E(BOND)=43.725 E(ANGL)=48.604 | | E(DIHE)=20.271 E(IMPR)=6.508 E(VDW )=36.647 E(ELEC)=64.945 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=4.411 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1848.024 E(kin)=8932.672 temperature=500.877 | | Etotal =-10780.696 grad(E)=35.139 E(BOND)=2851.201 E(ANGL)=2397.235 | | E(DIHE)=1993.797 E(IMPR)=193.721 E(VDW )=699.021 E(ELEC)=-19040.365 | | E(HARM)=0.000 E(CDIH)=21.274 E(NCS )=0.000 E(NOE )=103.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=654.262 E(kin)=66.945 temperature=3.754 | | Etotal =649.326 grad(E)=0.658 E(BOND)=100.016 E(ANGL)=64.143 | | E(DIHE)=147.560 E(IMPR)=18.241 E(VDW )=108.031 E(ELEC)=418.781 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=12.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2527.802 E(kin)=8970.050 temperature=502.973 | | Etotal =-11497.852 grad(E)=33.943 E(BOND)=2700.345 E(ANGL)=2344.350 | | E(DIHE)=1893.083 E(IMPR)=198.117 E(VDW )=719.344 E(ELEC)=-19483.549 | | E(HARM)=0.000 E(CDIH)=30.387 E(NCS )=0.000 E(NOE )=100.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2430.215 E(kin)=8932.227 temperature=500.853 | | Etotal =-11362.442 grad(E)=34.588 E(BOND)=2780.796 E(ANGL)=2372.794 | | E(DIHE)=1896.982 E(IMPR)=200.859 E(VDW )=650.652 E(ELEC)=-19390.938 | | E(HARM)=0.000 E(CDIH)=23.995 E(NCS )=0.000 E(NOE )=102.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.713 E(kin)=45.380 temperature=2.545 | | Etotal =77.845 grad(E)=0.249 E(BOND)=42.030 E(ANGL)=32.456 | | E(DIHE)=11.395 E(IMPR)=7.248 E(VDW )=31.275 E(ELEC)=81.565 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=4.800 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1886.837 E(kin)=8932.642 temperature=500.876 | | Etotal =-10819.479 grad(E)=35.102 E(BOND)=2846.507 E(ANGL)=2395.606 | | E(DIHE)=1987.343 E(IMPR)=194.197 E(VDW )=695.797 E(ELEC)=-19063.737 | | E(HARM)=0.000 E(CDIH)=21.455 E(NCS )=0.000 E(NOE )=103.353 | | 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 750 steps ----------------------- | E(kin)+E(total)=648.711 E(kin)=65.728 temperature=3.686 | | Etotal =644.187 grad(E)=0.654 E(BOND)=98.805 E(ANGL)=62.828 | | E(DIHE)=144.617 E(IMPR)=17.811 E(VDW )=105.373 E(ELEC)=414.459 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=12.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2639.197 E(kin)=8884.817 temperature=498.194 | | Etotal =-11524.014 grad(E)=34.283 E(BOND)=2746.622 E(ANGL)=2313.361 | | E(DIHE)=1908.136 E(IMPR)=197.006 E(VDW )=532.553 E(ELEC)=-19364.295 | | E(HARM)=0.000 E(CDIH)=35.069 E(NCS )=0.000 E(NOE )=107.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2602.144 E(kin)=8929.559 temperature=500.703 | | Etotal =-11531.703 grad(E)=34.395 E(BOND)=2761.193 E(ANGL)=2347.082 | | E(DIHE)=1904.048 E(IMPR)=192.997 E(VDW )=641.262 E(ELEC)=-19503.879 | | E(HARM)=0.000 E(CDIH)=23.532 E(NCS )=0.000 E(NOE )=102.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.157 E(kin)=54.609 temperature=3.062 | | Etotal =67.626 grad(E)=0.323 E(BOND)=48.378 E(ANGL)=39.994 | | E(DIHE)=9.189 E(IMPR)=7.260 E(VDW )=63.420 E(ELEC)=64.039 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=7.372 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1931.543 E(kin)=8932.449 temperature=500.865 | | Etotal =-10863.993 grad(E)=35.058 E(BOND)=2841.175 E(ANGL)=2392.573 | | E(DIHE)=1982.137 E(IMPR)=194.122 E(VDW )=692.388 E(ELEC)=-19091.246 | | E(HARM)=0.000 E(CDIH)=21.585 E(NCS )=0.000 E(NOE )=103.273 | | 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 800 steps ----------------------- | E(kin)+E(total)=651.656 E(kin)=65.093 temperature=3.650 | | Etotal =647.340 grad(E)=0.661 E(BOND)=98.616 E(ANGL)=62.758 | | E(DIHE)=141.488 E(IMPR)=17.343 E(VDW )=104.092 E(ELEC)=415.509 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=12.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2635.542 E(kin)=8968.002 temperature=502.859 | | Etotal =-11603.544 grad(E)=34.134 E(BOND)=2720.487 E(ANGL)=2387.832 | | E(DIHE)=1845.988 E(IMPR)=190.194 E(VDW )=596.408 E(ELEC)=-19478.453 | | E(HARM)=0.000 E(CDIH)=24.292 E(NCS )=0.000 E(NOE )=109.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2594.066 E(kin)=8918.098 temperature=500.060 | | Etotal =-11512.164 grad(E)=34.402 E(BOND)=2760.685 E(ANGL)=2381.787 | | E(DIHE)=1879.248 E(IMPR)=191.768 E(VDW )=564.480 E(ELEC)=-19421.473 | | E(HARM)=0.000 E(CDIH)=22.799 E(NCS )=0.000 E(NOE )=108.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.515 E(kin)=53.434 temperature=2.996 | | Etotal =59.633 grad(E)=0.240 E(BOND)=51.811 E(ANGL)=43.917 | | E(DIHE)=15.224 E(IMPR)=2.499 E(VDW )=24.591 E(ELEC)=52.695 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=8.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1970.515 E(kin)=8931.605 temperature=500.818 | | Etotal =-10902.121 grad(E)=35.019 E(BOND)=2836.440 E(ANGL)=2391.939 | | E(DIHE)=1976.085 E(IMPR)=193.983 E(VDW )=684.864 E(ELEC)=-19110.671 | | E(HARM)=0.000 E(CDIH)=21.656 E(NCS )=0.000 E(NOE )=103.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=651.183 E(kin)=64.554 temperature=3.620 | | Etotal =646.427 grad(E)=0.662 E(BOND)=98.334 E(ANGL)=61.861 | | E(DIHE)=139.431 E(IMPR)=16.845 E(VDW )=105.542 E(ELEC)=410.722 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=12.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2657.719 E(kin)=8921.777 temperature=500.267 | | Etotal =-11579.496 grad(E)=34.357 E(BOND)=2755.882 E(ANGL)=2357.082 | | E(DIHE)=1867.027 E(IMPR)=215.894 E(VDW )=598.587 E(ELEC)=-19504.192 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=119.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2618.150 E(kin)=8919.046 temperature=500.113 | | Etotal =-11537.196 grad(E)=34.419 E(BOND)=2759.598 E(ANGL)=2378.860 | | E(DIHE)=1860.252 E(IMPR)=207.224 E(VDW )=609.389 E(ELEC)=-19482.348 | | E(HARM)=0.000 E(CDIH)=21.466 E(NCS )=0.000 E(NOE )=108.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.239 E(kin)=44.480 temperature=2.494 | | Etotal =47.936 grad(E)=0.206 E(BOND)=49.869 E(ANGL)=29.032 | | E(DIHE)=8.559 E(IMPR)=6.062 E(VDW )=45.024 E(ELEC)=75.742 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=5.334 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2006.495 E(kin)=8930.907 temperature=500.779 | | Etotal =-10937.402 grad(E)=34.986 E(BOND)=2832.171 E(ANGL)=2391.212 | | E(DIHE)=1969.650 E(IMPR)=194.719 E(VDW )=680.671 E(ELEC)=-19131.319 | | E(HARM)=0.000 E(CDIH)=21.646 E(NCS )=0.000 E(NOE )=103.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=650.011 E(kin)=63.670 temperature=3.570 | | Etotal =644.936 grad(E)=0.659 E(BOND)=97.879 E(ANGL)=60.581 | | E(DIHE)=138.091 E(IMPR)=16.710 E(VDW )=104.555 E(ELEC)=408.519 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=11.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2635.620 E(kin)=8968.123 temperature=502.865 | | Etotal =-11603.743 grad(E)=34.205 E(BOND)=2698.297 E(ANGL)=2358.233 | | E(DIHE)=1872.079 E(IMPR)=183.187 E(VDW )=415.682 E(ELEC)=-19250.234 | | E(HARM)=0.000 E(CDIH)=21.862 E(NCS )=0.000 E(NOE )=97.151 | | 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)=-2640.144 E(kin)=8915.356 temperature=499.907 | | Etotal =-11555.500 grad(E)=34.449 E(BOND)=2743.033 E(ANGL)=2363.926 | | E(DIHE)=1887.935 E(IMPR)=199.489 E(VDW )=456.599 E(ELEC)=-19326.154 | | E(HARM)=0.000 E(CDIH)=19.472 E(NCS )=0.000 E(NOE )=100.199 | | 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)=31.274 E(kin)=54.944 temperature=3.081 | | Etotal =60.577 grad(E)=0.293 E(BOND)=45.467 E(ANGL)=40.836 | | E(DIHE)=10.438 E(IMPR)=9.206 E(VDW )=66.754 E(ELEC)=97.178 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=8.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2039.845 E(kin)=8930.089 temperature=500.733 | | Etotal =-10969.934 grad(E)=34.958 E(BOND)=2827.480 E(ANGL)=2389.776 | | E(DIHE)=1965.349 E(IMPR)=194.970 E(VDW )=668.878 E(ELEC)=-19141.574 | | E(HARM)=0.000 E(CDIH)=21.531 E(NCS )=0.000 E(NOE )=103.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=648.342 E(kin)=63.336 temperature=3.551 | | Etotal =642.879 grad(E)=0.656 E(BOND)=97.883 E(ANGL)=60.015 | | E(DIHE)=135.662 E(IMPR)=16.436 E(VDW )=114.431 E(ELEC)=400.617 | | E(HARM)=0.000 E(CDIH)=5.187 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 | ------------------------------------------------------------------------------- NBONDS: found 698483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2636.548 E(kin)=8928.301 temperature=500.632 | | Etotal =-11564.849 grad(E)=34.213 E(BOND)=2696.777 E(ANGL)=2386.640 | | E(DIHE)=1888.147 E(IMPR)=200.851 E(VDW )=581.130 E(ELEC)=-19428.578 | | E(HARM)=0.000 E(CDIH)=17.535 E(NCS )=0.000 E(NOE )=92.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2699.965 E(kin)=8915.588 temperature=499.920 | | Etotal =-11615.553 grad(E)=34.408 E(BOND)=2745.131 E(ANGL)=2395.908 | | E(DIHE)=1875.614 E(IMPR)=200.193 E(VDW )=496.875 E(ELEC)=-19451.745 | | E(HARM)=0.000 E(CDIH)=22.745 E(NCS )=0.000 E(NOE )=99.728 | | 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)=41.457 E(kin)=52.620 temperature=2.951 | | Etotal =66.101 grad(E)=0.289 E(BOND)=55.790 E(ANGL)=41.234 | | E(DIHE)=9.890 E(IMPR)=9.045 E(VDW )=59.760 E(ELEC)=76.050 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=4.946 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2072.851 E(kin)=8929.364 temperature=500.692 | | Etotal =-11002.215 grad(E)=34.930 E(BOND)=2823.362 E(ANGL)=2390.083 | | E(DIHE)=1960.862 E(IMPR)=195.231 E(VDW )=660.278 E(ELEC)=-19157.082 | | E(HARM)=0.000 E(CDIH)=21.592 E(NCS )=0.000 E(NOE )=103.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=648.162 E(kin)=62.923 temperature=3.528 | | Etotal =642.376 grad(E)=0.654 E(BOND)=97.877 E(ANGL)=59.232 | | E(DIHE)=133.683 E(IMPR)=16.187 E(VDW )=118.421 E(ELEC)=396.647 | | E(HARM)=0.000 E(CDIH)=5.259 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 | ------------------------------------------------------------------------------- NBONDS: found 700955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2685.109 E(kin)=8976.860 temperature=503.355 | | Etotal =-11661.969 grad(E)=34.291 E(BOND)=2661.296 E(ANGL)=2380.908 | | E(DIHE)=1895.879 E(IMPR)=201.774 E(VDW )=543.406 E(ELEC)=-19457.164 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=102.422 | | 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)=-2634.060 E(kin)=8925.537 temperature=500.477 | | Etotal =-11559.597 grad(E)=34.499 E(BOND)=2734.338 E(ANGL)=2387.673 | | E(DIHE)=1888.997 E(IMPR)=209.227 E(VDW )=533.583 E(ELEC)=-19436.756 | | E(HARM)=0.000 E(CDIH)=19.813 E(NCS )=0.000 E(NOE )=103.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.587 E(kin)=44.241 temperature=2.481 | | Etotal =57.703 grad(E)=0.223 E(BOND)=48.124 E(ANGL)=30.021 | | E(DIHE)=10.773 E(IMPR)=7.539 E(VDW )=28.276 E(ELEC)=27.063 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=7.847 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2099.575 E(kin)=8929.182 temperature=500.682 | | Etotal =-11028.757 grad(E)=34.910 E(BOND)=2819.123 E(ANGL)=2389.968 | | E(DIHE)=1957.440 E(IMPR)=195.898 E(VDW )=654.245 E(ELEC)=-19170.400 | | E(HARM)=0.000 E(CDIH)=21.507 E(NCS )=0.000 E(NOE )=103.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=643.775 E(kin)=62.166 temperature=3.486 | | Etotal =638.157 grad(E)=0.647 E(BOND)=97.946 E(ANGL)=58.177 | | E(DIHE)=131.377 E(IMPR)=16.159 E(VDW )=118.835 E(ELEC)=391.687 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=11.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2753.841 E(kin)=8853.045 temperature=496.413 | | Etotal =-11606.886 grad(E)=34.659 E(BOND)=2763.623 E(ANGL)=2378.560 | | E(DIHE)=1892.108 E(IMPR)=187.140 E(VDW )=606.374 E(ELEC)=-19546.293 | | E(HARM)=0.000 E(CDIH)=19.778 E(NCS )=0.000 E(NOE )=91.823 | | 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)=-2741.158 E(kin)=8922.742 temperature=500.321 | | Etotal =-11663.901 grad(E)=34.467 E(BOND)=2740.722 E(ANGL)=2378.938 | | E(DIHE)=1894.777 E(IMPR)=199.115 E(VDW )=542.068 E(ELEC)=-19537.337 | | E(HARM)=0.000 E(CDIH)=19.175 E(NCS )=0.000 E(NOE )=98.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.139 E(kin)=43.008 temperature=2.412 | | Etotal =41.836 grad(E)=0.172 E(BOND)=47.074 E(ANGL)=26.641 | | E(DIHE)=6.474 E(IMPR)=7.581 E(VDW )=38.035 E(ELEC)=42.121 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=9.427 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2128.738 E(kin)=8928.889 temperature=500.665 | | Etotal =-11057.627 grad(E)=34.890 E(BOND)=2815.559 E(ANGL)=2389.467 | | E(DIHE)=1954.592 E(IMPR)=196.044 E(VDW )=649.146 E(ELEC)=-19187.079 | | E(HARM)=0.000 E(CDIH)=21.401 E(NCS )=0.000 E(NOE )=103.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=643.032 E(kin)=61.440 temperature=3.445 | | Etotal =637.430 grad(E)=0.640 E(BOND)=97.595 E(ANGL)=57.169 | | E(DIHE)=129.026 E(IMPR)=15.884 E(VDW )=118.708 E(ELEC)=390.343 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=11.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2692.930 E(kin)=8925.361 temperature=500.468 | | Etotal =-11618.291 grad(E)=34.590 E(BOND)=2757.858 E(ANGL)=2371.009 | | E(DIHE)=1888.171 E(IMPR)=199.431 E(VDW )=443.464 E(ELEC)=-19409.447 | | E(HARM)=0.000 E(CDIH)=29.236 E(NCS )=0.000 E(NOE )=101.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2717.373 E(kin)=8910.862 temperature=499.655 | | Etotal =-11628.235 grad(E)=34.558 E(BOND)=2752.821 E(ANGL)=2355.465 | | E(DIHE)=1882.763 E(IMPR)=203.663 E(VDW )=525.740 E(ELEC)=-19463.958 | | E(HARM)=0.000 E(CDIH)=18.743 E(NCS )=0.000 E(NOE )=96.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.716 E(kin)=39.613 temperature=2.221 | | Etotal =50.248 grad(E)=0.191 E(BOND)=52.316 E(ANGL)=34.088 | | E(DIHE)=11.565 E(IMPR)=6.971 E(VDW )=68.946 E(ELEC)=92.308 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=5.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2154.331 E(kin)=8928.105 temperature=500.621 | | Etotal =-11082.436 grad(E)=34.875 E(BOND)=2812.832 E(ANGL)=2387.988 | | E(DIHE)=1951.469 E(IMPR)=196.375 E(VDW )=643.780 E(ELEC)=-19199.117 | | E(HARM)=0.000 E(CDIH)=21.286 E(NCS )=0.000 E(NOE )=102.952 | | 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 1150 steps ----------------------- | E(kin)+E(total)=640.293 E(kin)=60.766 temperature=3.407 | | Etotal =634.272 grad(E)=0.630 E(BOND)=96.919 E(ANGL)=56.787 | | E(DIHE)=127.060 E(IMPR)=15.680 E(VDW )=119.662 E(ELEC)=386.396 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=11.277 | | 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 703685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2614.663 E(kin)=8939.043 temperature=501.235 | | Etotal =-11553.706 grad(E)=34.587 E(BOND)=2774.350 E(ANGL)=2331.220 | | E(DIHE)=1861.866 E(IMPR)=181.023 E(VDW )=455.547 E(ELEC)=-19270.186 | | E(HARM)=0.000 E(CDIH)=36.998 E(NCS )=0.000 E(NOE )=75.476 | | 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)=-2626.942 E(kin)=8908.531 temperature=499.524 | | Etotal =-11535.473 grad(E)=34.678 E(BOND)=2759.503 E(ANGL)=2378.773 | | E(DIHE)=1874.380 E(IMPR)=195.938 E(VDW )=492.983 E(ELEC)=-19349.458 | | E(HARM)=0.000 E(CDIH)=20.685 E(NCS )=0.000 E(NOE )=91.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.393 E(kin)=36.406 temperature=2.041 | | Etotal =43.887 grad(E)=0.172 E(BOND)=45.527 E(ANGL)=31.010 | | E(DIHE)=14.226 E(IMPR)=11.651 E(VDW )=31.397 E(ELEC)=54.302 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=9.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2174.023 E(kin)=8927.290 temperature=500.576 | | Etotal =-11101.313 grad(E)=34.867 E(BOND)=2810.610 E(ANGL)=2387.604 | | E(DIHE)=1948.257 E(IMPR)=196.357 E(VDW )=637.497 E(ELEC)=-19205.382 | | E(HARM)=0.000 E(CDIH)=21.261 E(NCS )=0.000 E(NOE )=102.484 | | 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 1200 steps ----------------------- | E(kin)+E(total)=633.929 E(kin)=60.076 temperature=3.369 | | Etotal =627.546 grad(E)=0.619 E(BOND)=95.926 E(ANGL)=55.981 | | E(DIHE)=125.369 E(IMPR)=15.533 E(VDW )=121.126 E(ELEC)=379.613 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=11.446 | | 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 701815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2656.437 E(kin)=8902.212 temperature=499.170 | | Etotal =-11558.649 grad(E)=34.936 E(BOND)=2810.170 E(ANGL)=2413.632 | | E(DIHE)=1853.072 E(IMPR)=190.172 E(VDW )=420.564 E(ELEC)=-19377.997 | | E(HARM)=0.000 E(CDIH)=27.705 E(NCS )=0.000 E(NOE )=104.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2658.731 E(kin)=8921.835 temperature=500.270 | | Etotal =-11580.565 grad(E)=34.712 E(BOND)=2762.787 E(ANGL)=2366.237 | | E(DIHE)=1852.763 E(IMPR)=192.405 E(VDW )=437.371 E(ELEC)=-19312.790 | | E(HARM)=0.000 E(CDIH)=23.632 E(NCS )=0.000 E(NOE )=97.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.134 E(kin)=46.710 temperature=2.619 | | Etotal =50.599 grad(E)=0.187 E(BOND)=42.742 E(ANGL)=39.039 | | E(DIHE)=10.823 E(IMPR)=5.350 E(VDW )=25.213 E(ELEC)=32.515 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=11.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2193.411 E(kin)=8927.071 temperature=500.563 | | Etotal =-11120.483 grad(E)=34.861 E(BOND)=2808.697 E(ANGL)=2386.750 | | E(DIHE)=1944.437 E(IMPR)=196.199 E(VDW )=629.492 E(ELEC)=-19209.678 | | E(HARM)=0.000 E(CDIH)=21.355 E(NCS )=0.000 E(NOE )=102.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=628.375 E(kin)=59.609 temperature=3.342 | | Etotal =622.080 grad(E)=0.609 E(BOND)=94.840 E(ANGL)=55.561 | | E(DIHE)=124.272 E(IMPR)=15.277 E(VDW )=125.092 E(ELEC)=372.595 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=11.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2517.710 E(kin)=8893.969 temperature=498.707 | | Etotal =-11411.678 grad(E)=35.147 E(BOND)=2867.697 E(ANGL)=2329.103 | | E(DIHE)=1857.136 E(IMPR)=203.280 E(VDW )=511.295 E(ELEC)=-19304.491 | | E(HARM)=0.000 E(CDIH)=12.033 E(NCS )=0.000 E(NOE )=112.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2569.158 E(kin)=8900.487 temperature=499.073 | | Etotal =-11469.645 grad(E)=34.774 E(BOND)=2773.483 E(ANGL)=2414.386 | | E(DIHE)=1849.128 E(IMPR)=194.776 E(VDW )=423.740 E(ELEC)=-19246.947 | | E(HARM)=0.000 E(CDIH)=19.562 E(NCS )=0.000 E(NOE )=102.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.094 E(kin)=40.246 temperature=2.257 | | Etotal =64.602 grad(E)=0.144 E(BOND)=45.300 E(ANGL)=38.120 | | E(DIHE)=7.474 E(IMPR)=4.257 E(VDW )=37.353 E(ELEC)=54.775 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=7.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2207.863 E(kin)=8926.049 temperature=500.506 | | Etotal =-11133.912 grad(E)=34.857 E(BOND)=2807.342 E(ANGL)=2387.813 | | E(DIHE)=1940.771 E(IMPR)=196.144 E(VDW )=621.579 E(ELEC)=-19211.111 | | E(HARM)=0.000 E(CDIH)=21.286 E(NCS )=0.000 E(NOE )=102.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=620.510 E(kin)=59.203 temperature=3.320 | | Etotal =613.815 grad(E)=0.598 E(BOND)=93.667 E(ANGL)=55.249 | | E(DIHE)=123.238 E(IMPR)=15.006 E(VDW )=129.094 E(ELEC)=365.588 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=11.371 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2493.455 E(kin)=8955.413 temperature=502.153 | | Etotal =-11448.868 grad(E)=34.887 E(BOND)=2797.772 E(ANGL)=2327.004 | | E(DIHE)=1839.032 E(IMPR)=189.732 E(VDW )=384.594 E(ELEC)=-19102.951 | | E(HARM)=0.000 E(CDIH)=25.522 E(NCS )=0.000 E(NOE )=90.427 | | 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)=-2490.989 E(kin)=8914.482 temperature=499.858 | | Etotal =-11405.471 grad(E)=34.926 E(BOND)=2792.084 E(ANGL)=2388.255 | | E(DIHE)=1844.731 E(IMPR)=201.140 E(VDW )=440.205 E(ELEC)=-19194.974 | | E(HARM)=0.000 E(CDIH)=20.159 E(NCS )=0.000 E(NOE )=102.930 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.553 E(kin)=37.538 temperature=2.105 | | Etotal =41.363 grad(E)=0.223 E(BOND)=54.337 E(ANGL)=50.503 | | E(DIHE)=12.769 E(IMPR)=7.629 E(VDW )=69.447 E(ELEC)=89.990 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=10.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2218.349 E(kin)=8925.620 temperature=500.482 | | Etotal =-11143.970 grad(E)=34.860 E(BOND)=2806.777 E(ANGL)=2387.829 | | E(DIHE)=1937.214 E(IMPR)=196.329 E(VDW )=614.861 E(ELEC)=-19210.514 | | E(HARM)=0.000 E(CDIH)=21.245 E(NCS )=0.000 E(NOE )=102.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=611.271 E(kin)=58.584 temperature=3.285 | | Etotal =604.573 grad(E)=0.588 E(BOND)=92.554 E(ANGL)=55.080 | | E(DIHE)=122.311 E(IMPR)=14.828 E(VDW )=131.909 E(ELEC)=359.185 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=11.324 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2491.627 E(kin)=8937.555 temperature=501.151 | | Etotal =-11429.183 grad(E)=35.083 E(BOND)=2818.745 E(ANGL)=2321.384 | | E(DIHE)=1846.241 E(IMPR)=182.685 E(VDW )=311.765 E(ELEC)=-19028.615 | | E(HARM)=0.000 E(CDIH)=14.011 E(NCS )=0.000 E(NOE )=104.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.189 E(kin)=8917.494 temperature=500.026 | | Etotal =-11386.683 grad(E)=34.986 E(BOND)=2783.598 E(ANGL)=2363.923 | | E(DIHE)=1835.066 E(IMPR)=193.865 E(VDW )=366.022 E(ELEC)=-19054.165 | | E(HARM)=0.000 E(CDIH)=20.297 E(NCS )=0.000 E(NOE )=104.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.773 E(kin)=40.841 temperature=2.290 | | Etotal =43.583 grad(E)=0.208 E(BOND)=43.003 E(ANGL)=38.314 | | E(DIHE)=10.567 E(IMPR)=6.112 E(VDW )=41.700 E(ELEC)=50.398 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=9.595 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2227.308 E(kin)=8925.330 temperature=500.466 | | Etotal =-11152.638 grad(E)=34.864 E(BOND)=2805.949 E(ANGL)=2386.975 | | E(DIHE)=1933.566 E(IMPR)=196.241 E(VDW )=605.974 E(ELEC)=-19204.930 | | E(HARM)=0.000 E(CDIH)=21.211 E(NCS )=0.000 E(NOE )=102.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=602.071 E(kin)=58.064 temperature=3.256 | | Etotal =595.442 grad(E)=0.580 E(BOND)=91.350 E(ANGL)=54.750 | | E(DIHE)=121.611 E(IMPR)=14.614 E(VDW )=137.743 E(ELEC)=354.032 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=11.276 | | 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 692040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2474.272 E(kin)=8881.467 temperature=498.006 | | Etotal =-11355.739 grad(E)=34.810 E(BOND)=2796.421 E(ANGL)=2391.256 | | E(DIHE)=1846.069 E(IMPR)=208.462 E(VDW )=412.069 E(ELEC)=-19133.775 | | E(HARM)=0.000 E(CDIH)=18.174 E(NCS )=0.000 E(NOE )=105.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2520.705 E(kin)=8911.981 temperature=499.717 | | Etotal =-11432.686 grad(E)=34.920 E(BOND)=2781.753 E(ANGL)=2366.484 | | E(DIHE)=1848.678 E(IMPR)=189.575 E(VDW )=365.386 E(ELEC)=-19107.864 | | E(HARM)=0.000 E(CDIH)=19.652 E(NCS )=0.000 E(NOE )=103.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.692 E(kin)=41.326 temperature=2.317 | | Etotal =49.392 grad(E)=0.209 E(BOND)=36.391 E(ANGL)=30.159 | | E(DIHE)=6.348 E(IMPR)=8.638 E(VDW )=43.629 E(ELEC)=58.020 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=8.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2237.425 E(kin)=8924.870 temperature=500.440 | | Etotal =-11162.295 grad(E)=34.866 E(BOND)=2805.115 E(ANGL)=2386.269 | | E(DIHE)=1930.639 E(IMPR)=196.011 E(VDW )=597.678 E(ELEC)=-19201.583 | | E(HARM)=0.000 E(CDIH)=21.157 E(NCS )=0.000 E(NOE )=102.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=594.033 E(kin)=57.619 temperature=3.231 | | Etotal =587.384 grad(E)=0.571 E(BOND)=90.123 E(ANGL)=54.218 | | E(DIHE)=120.501 E(IMPR)=14.500 E(VDW )=142.519 E(ELEC)=348.491 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=11.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2421.136 E(kin)=8921.781 temperature=500.267 | | Etotal =-11342.917 grad(E)=35.080 E(BOND)=2832.820 E(ANGL)=2359.311 | | E(DIHE)=1888.610 E(IMPR)=201.661 E(VDW )=319.492 E(ELEC)=-19079.469 | | E(HARM)=0.000 E(CDIH)=29.184 E(NCS )=0.000 E(NOE )=105.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2405.422 E(kin)=8912.424 temperature=499.742 | | Etotal =-11317.846 grad(E)=35.017 E(BOND)=2797.470 E(ANGL)=2405.641 | | E(DIHE)=1870.323 E(IMPR)=198.103 E(VDW )=331.719 E(ELEC)=-19041.789 | | E(HARM)=0.000 E(CDIH)=20.395 E(NCS )=0.000 E(NOE )=100.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.759 E(kin)=41.310 temperature=2.316 | | Etotal =45.780 grad(E)=0.154 E(BOND)=41.309 E(ANGL)=34.097 | | E(DIHE)=14.473 E(IMPR)=6.178 E(VDW )=34.494 E(ELEC)=38.739 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=14.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2243.025 E(kin)=8924.455 temperature=500.417 | | Etotal =-11167.480 grad(E)=34.871 E(BOND)=2804.860 E(ANGL)=2386.914 | | E(DIHE)=1928.628 E(IMPR)=196.081 E(VDW )=588.812 E(ELEC)=-19196.256 | | E(HARM)=0.000 E(CDIH)=21.132 E(NCS )=0.000 E(NOE )=102.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=584.857 E(kin)=57.194 temperature=3.207 | | Etotal =578.247 grad(E)=0.563 E(BOND)=88.939 E(ANGL)=53.781 | | E(DIHE)=118.999 E(IMPR)=14.306 E(VDW )=148.167 E(ELEC)=343.905 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=11.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2478.085 E(kin)=8929.807 temperature=500.717 | | Etotal =-11407.891 grad(E)=34.531 E(BOND)=2806.232 E(ANGL)=2419.239 | | E(DIHE)=1863.287 E(IMPR)=189.715 E(VDW )=310.830 E(ELEC)=-19104.548 | | E(HARM)=0.000 E(CDIH)=13.822 E(NCS )=0.000 E(NOE )=93.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.918 E(kin)=8923.232 temperature=500.348 | | Etotal =-11320.150 grad(E)=34.909 E(BOND)=2790.098 E(ANGL)=2415.800 | | E(DIHE)=1869.662 E(IMPR)=194.738 E(VDW )=298.329 E(ELEC)=-19009.588 | | E(HARM)=0.000 E(CDIH)=18.334 E(NCS )=0.000 E(NOE )=102.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.250 E(kin)=46.643 temperature=2.615 | | Etotal =68.163 grad(E)=0.214 E(BOND)=40.799 E(ANGL)=41.918 | | E(DIHE)=18.840 E(IMPR)=8.057 E(VDW )=20.678 E(ELEC)=43.102 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=10.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2247.989 E(kin)=8924.416 temperature=500.415 | | Etotal =-11172.405 grad(E)=34.873 E(BOND)=2804.384 E(ANGL)=2387.846 | | E(DIHE)=1926.726 E(IMPR)=196.038 E(VDW )=579.442 E(ELEC)=-19190.235 | | E(HARM)=0.000 E(CDIH)=21.041 E(NCS )=0.000 E(NOE )=102.353 | | 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 1550 steps ----------------------- | E(kin)+E(total)=576.051 E(kin)=56.885 temperature=3.190 | | Etotal =569.614 grad(E)=0.555 E(BOND)=87.838 E(ANGL)=53.683 | | E(DIHE)=117.575 E(IMPR)=14.150 E(VDW )=154.574 E(ELEC)=340.005 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=11.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2479.766 E(kin)=8983.177 temperature=503.709 | | Etotal =-11462.943 grad(E)=34.644 E(BOND)=2763.279 E(ANGL)=2350.382 | | E(DIHE)=1863.187 E(IMPR)=203.059 E(VDW )=478.238 E(ELEC)=-19230.434 | | E(HARM)=0.000 E(CDIH)=17.578 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2466.387 E(kin)=8919.239 temperature=500.124 | | Etotal =-11385.626 grad(E)=34.824 E(BOND)=2781.472 E(ANGL)=2406.086 | | E(DIHE)=1863.331 E(IMPR)=198.282 E(VDW )=398.244 E(ELEC)=-19149.415 | | E(HARM)=0.000 E(CDIH)=22.328 E(NCS )=0.000 E(NOE )=94.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.479 E(kin)=51.991 temperature=2.915 | | Etotal =54.161 grad(E)=0.211 E(BOND)=38.353 E(ANGL)=41.832 | | E(DIHE)=7.839 E(IMPR)=7.447 E(VDW )=45.872 E(ELEC)=65.093 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=6.656 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2254.814 E(kin)=8924.254 temperature=500.405 | | Etotal =-11179.068 grad(E)=34.871 E(BOND)=2803.668 E(ANGL)=2388.416 | | E(DIHE)=1924.745 E(IMPR)=196.108 E(VDW )=573.780 E(ELEC)=-19188.959 | | E(HARM)=0.000 E(CDIH)=21.082 E(NCS )=0.000 E(NOE )=102.093 | | 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 1600 steps ----------------------- | E(kin)+E(total)=568.269 E(kin)=56.745 temperature=3.182 | | Etotal =561.951 grad(E)=0.548 E(BOND)=86.812 E(ANGL)=53.447 | | E(DIHE)=116.256 E(IMPR)=13.994 E(VDW )=155.584 E(ELEC)=334.923 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=11.291 | | 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 688162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2573.845 E(kin)=8873.138 temperature=497.539 | | Etotal =-11446.982 grad(E)=35.150 E(BOND)=2787.955 E(ANGL)=2390.838 | | E(DIHE)=1828.690 E(IMPR)=214.708 E(VDW )=452.886 E(ELEC)=-19240.693 | | E(HARM)=0.000 E(CDIH)=19.393 E(NCS )=0.000 E(NOE )=99.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2517.744 E(kin)=8927.684 temperature=500.598 | | Etotal =-11445.428 grad(E)=34.847 E(BOND)=2792.172 E(ANGL)=2357.288 | | E(DIHE)=1854.013 E(IMPR)=197.920 E(VDW )=479.749 E(ELEC)=-19241.264 | | E(HARM)=0.000 E(CDIH)=20.631 E(NCS )=0.000 E(NOE )=94.064 | | 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)=42.764 E(kin)=34.913 temperature=1.958 | | Etotal =57.289 grad(E)=0.214 E(BOND)=43.254 E(ANGL)=37.065 | | E(DIHE)=14.160 E(IMPR)=5.738 E(VDW )=18.594 E(ELEC)=38.725 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=5.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2262.782 E(kin)=8924.358 temperature=500.411 | | Etotal =-11187.139 grad(E)=34.870 E(BOND)=2803.320 E(ANGL)=2387.473 | | E(DIHE)=1922.602 E(IMPR)=196.163 E(VDW )=570.930 E(ELEC)=-19190.544 | | E(HARM)=0.000 E(CDIH)=21.068 E(NCS )=0.000 E(NOE )=101.850 | | 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 1650 steps ----------------------- | E(kin)+E(total)=561.454 E(kin)=56.212 temperature=3.152 | | Etotal =555.341 grad(E)=0.540 E(BOND)=85.840 E(ANGL)=53.292 | | E(DIHE)=115.148 E(IMPR)=13.820 E(VDW )=154.088 E(ELEC)=330.000 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=11.251 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2604.991 E(kin)=8942.500 temperature=501.429 | | Etotal =-11547.491 grad(E)=34.761 E(BOND)=2727.096 E(ANGL)=2413.357 | | E(DIHE)=1840.976 E(IMPR)=193.895 E(VDW )=376.066 E(ELEC)=-19194.472 | | E(HARM)=0.000 E(CDIH)=14.833 E(NCS )=0.000 E(NOE )=80.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2587.225 E(kin)=8921.421 temperature=500.247 | | Etotal =-11508.646 grad(E)=34.758 E(BOND)=2777.824 E(ANGL)=2401.205 | | E(DIHE)=1846.055 E(IMPR)=202.171 E(VDW )=415.298 E(ELEC)=-19263.743 | | E(HARM)=0.000 E(CDIH)=18.622 E(NCS )=0.000 E(NOE )=93.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.326 E(kin)=35.333 temperature=1.981 | | Etotal =39.675 grad(E)=0.142 E(BOND)=45.534 E(ANGL)=27.396 | | E(DIHE)=4.341 E(IMPR)=6.287 E(VDW )=38.866 E(ELEC)=43.663 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2272.324 E(kin)=8924.271 temperature=500.406 | | Etotal =-11196.596 grad(E)=34.867 E(BOND)=2802.570 E(ANGL)=2387.877 | | E(DIHE)=1920.350 E(IMPR)=196.339 E(VDW )=566.353 E(ELEC)=-19192.697 | | E(HARM)=0.000 E(CDIH)=20.996 E(NCS )=0.000 E(NOE )=101.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=555.859 E(kin)=55.712 temperature=3.124 | | Etotal =549.846 grad(E)=0.533 E(BOND)=85.037 E(ANGL)=52.764 | | E(DIHE)=114.179 E(IMPR)=13.696 E(VDW )=154.210 E(ELEC)=325.433 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=11.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2493.671 E(kin)=8916.854 temperature=499.991 | | Etotal =-11410.525 grad(E)=34.696 E(BOND)=2719.700 E(ANGL)=2388.262 | | E(DIHE)=1841.289 E(IMPR)=179.705 E(VDW )=317.716 E(ELEC)=-18980.502 | | E(HARM)=0.000 E(CDIH)=17.586 E(NCS )=0.000 E(NOE )=105.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2510.244 E(kin)=8902.480 temperature=499.185 | | Etotal =-11412.724 grad(E)=34.837 E(BOND)=2789.179 E(ANGL)=2402.943 | | E(DIHE)=1853.902 E(IMPR)=188.371 E(VDW )=401.410 E(ELEC)=-19159.999 | | E(HARM)=0.000 E(CDIH)=19.090 E(NCS )=0.000 E(NOE )=92.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.035 E(kin)=48.425 temperature=2.715 | | Etotal =65.848 grad(E)=0.207 E(BOND)=55.335 E(ANGL)=28.085 | | E(DIHE)=8.515 E(IMPR)=5.779 E(VDW )=58.321 E(ELEC)=63.488 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=8.937 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2279.122 E(kin)=8923.649 temperature=500.372 | | Etotal =-11202.771 grad(E)=34.866 E(BOND)=2802.187 E(ANGL)=2388.307 | | E(DIHE)=1918.452 E(IMPR)=196.112 E(VDW )=561.640 E(ELEC)=-19191.763 | | E(HARM)=0.000 E(CDIH)=20.942 E(NCS )=0.000 E(NOE )=101.353 | | 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 1750 steps ----------------------- | E(kin)+E(total)=549.386 E(kin)=55.635 temperature=3.120 | | Etotal =543.243 grad(E)=0.527 E(BOND)=84.363 E(ANGL)=52.281 | | E(DIHE)=113.088 E(IMPR)=13.599 E(VDW )=154.769 E(ELEC)=320.975 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=11.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2407.111 E(kin)=8881.674 temperature=498.018 | | Etotal =-11288.785 grad(E)=34.862 E(BOND)=2774.477 E(ANGL)=2419.149 | | E(DIHE)=1847.611 E(IMPR)=198.378 E(VDW )=461.213 E(ELEC)=-19106.540 | | E(HARM)=0.000 E(CDIH)=19.337 E(NCS )=0.000 E(NOE )=97.589 | | 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)=-2464.744 E(kin)=8905.247 temperature=499.340 | | Etotal =-11369.992 grad(E)=34.889 E(BOND)=2795.423 E(ANGL)=2403.939 | | E(DIHE)=1829.830 E(IMPR)=186.725 E(VDW )=386.427 E(ELEC)=-19096.517 | | E(HARM)=0.000 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=105.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.263 E(kin)=43.910 temperature=2.462 | | Etotal =53.388 grad(E)=0.187 E(BOND)=52.913 E(ANGL)=47.892 | | E(DIHE)=6.959 E(IMPR)=5.376 E(VDW )=53.241 E(ELEC)=75.618 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2284.278 E(kin)=8923.138 temperature=500.343 | | Etotal =-11207.416 grad(E)=34.867 E(BOND)=2801.999 E(ANGL)=2388.741 | | E(DIHE)=1915.990 E(IMPR)=195.851 E(VDW )=556.773 E(ELEC)=-19189.117 | | E(HARM)=0.000 E(CDIH)=20.888 E(NCS )=0.000 E(NOE )=101.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=542.578 E(kin)=55.426 temperature=3.108 | | Etotal =536.423 grad(E)=0.520 E(BOND)=83.657 E(ANGL)=52.227 | | E(DIHE)=112.460 E(IMPR)=13.527 E(VDW )=155.550 E(ELEC)=317.123 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=11.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2442.369 E(kin)=8924.257 temperature=500.406 | | Etotal =-11366.626 grad(E)=34.610 E(BOND)=2703.642 E(ANGL)=2404.730 | | E(DIHE)=1846.755 E(IMPR)=194.946 E(VDW )=365.430 E(ELEC)=-18997.325 | | E(HARM)=0.000 E(CDIH)=19.485 E(NCS )=0.000 E(NOE )=95.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2433.381 E(kin)=8922.794 temperature=500.324 | | Etotal =-11356.175 grad(E)=34.805 E(BOND)=2777.490 E(ANGL)=2404.662 | | E(DIHE)=1840.852 E(IMPR)=195.400 E(VDW )=384.153 E(ELEC)=-19076.930 | | E(HARM)=0.000 E(CDIH)=19.753 E(NCS )=0.000 E(NOE )=98.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.198 E(kin)=47.341 temperature=2.655 | | Etotal =48.198 grad(E)=0.205 E(BOND)=54.584 E(ANGL)=37.682 | | E(DIHE)=9.207 E(IMPR)=3.986 E(VDW )=27.467 E(ELEC)=38.656 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=7.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2288.308 E(kin)=8923.128 temperature=500.342 | | Etotal =-11211.436 grad(E)=34.865 E(BOND)=2801.337 E(ANGL)=2389.172 | | E(DIHE)=1913.959 E(IMPR)=195.839 E(VDW )=552.108 E(ELEC)=-19186.085 | | E(HARM)=0.000 E(CDIH)=20.857 E(NCS )=0.000 E(NOE )=101.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=535.759 E(kin)=55.223 temperature=3.096 | | Etotal =529.733 grad(E)=0.515 E(BOND)=83.100 E(ANGL)=51.952 | | E(DIHE)=111.607 E(IMPR)=13.359 E(VDW )=156.032 E(ELEC)=313.402 | | E(HARM)=0.000 E(CDIH)=5.233 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 | ------------------------------------------------------------------------------- NBONDS: found 686644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2300.343 E(kin)=8897.344 temperature=498.897 | | Etotal =-11197.687 grad(E)=35.121 E(BOND)=2781.292 E(ANGL)=2360.874 | | E(DIHE)=1858.433 E(IMPR)=185.320 E(VDW )=323.940 E(ELEC)=-18843.177 | | E(HARM)=0.000 E(CDIH)=29.691 E(NCS )=0.000 E(NOE )=105.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2375.045 E(kin)=8899.910 temperature=499.040 | | Etotal =-11274.955 grad(E)=34.888 E(BOND)=2787.098 E(ANGL)=2395.968 | | E(DIHE)=1844.104 E(IMPR)=191.786 E(VDW )=310.534 E(ELEC)=-18933.163 | | E(HARM)=0.000 E(CDIH)=24.251 E(NCS )=0.000 E(NOE )=104.467 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.508 E(kin)=44.270 temperature=2.482 | | Etotal =52.938 grad(E)=0.233 E(BOND)=48.006 E(ANGL)=34.035 | | E(DIHE)=6.769 E(IMPR)=4.884 E(VDW )=23.888 E(ELEC)=45.111 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=7.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2290.590 E(kin)=8922.517 temperature=500.308 | | Etotal =-11213.108 grad(E)=34.866 E(BOND)=2800.962 E(ANGL)=2389.350 | | E(DIHE)=1912.121 E(IMPR)=195.732 E(VDW )=545.750 E(ELEC)=-19179.429 | | E(HARM)=0.000 E(CDIH)=20.946 E(NCS )=0.000 E(NOE )=101.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=528.866 E(kin)=55.088 temperature=3.089 | | Etotal =522.886 grad(E)=0.509 E(BOND)=82.400 E(ANGL)=51.572 | | E(DIHE)=110.700 E(IMPR)=13.222 E(VDW )=158.794 E(ELEC)=311.975 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=11.094 | | 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 686757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2382.450 E(kin)=8963.130 temperature=502.585 | | Etotal =-11345.580 grad(E)=34.990 E(BOND)=2721.240 E(ANGL)=2412.315 | | E(DIHE)=1843.296 E(IMPR)=173.544 E(VDW )=353.586 E(ELEC)=-18974.619 | | E(HARM)=0.000 E(CDIH)=23.273 E(NCS )=0.000 E(NOE )=101.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2319.832 E(kin)=8929.388 temperature=500.693 | | Etotal =-11249.221 grad(E)=35.030 E(BOND)=2802.117 E(ANGL)=2382.777 | | E(DIHE)=1838.438 E(IMPR)=183.643 E(VDW )=361.302 E(ELEC)=-18941.757 | | E(HARM)=0.000 E(CDIH)=20.222 E(NCS )=0.000 E(NOE )=104.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.968 E(kin)=40.715 temperature=2.283 | | Etotal =49.745 grad(E)=0.207 E(BOND)=50.019 E(ANGL)=34.577 | | E(DIHE)=11.322 E(IMPR)=8.766 E(VDW )=22.966 E(ELEC)=37.800 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=13.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2291.340 E(kin)=8922.694 temperature=500.318 | | Etotal =-11214.034 grad(E)=34.870 E(BOND)=2800.992 E(ANGL)=2389.182 | | E(DIHE)=1910.232 E(IMPR)=195.422 E(VDW )=541.021 E(ELEC)=-19173.335 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=101.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=522.072 E(kin)=54.777 temperature=3.072 | | Etotal =516.232 grad(E)=0.504 E(BOND)=81.730 E(ANGL)=51.217 | | E(DIHE)=109.906 E(IMPR)=13.265 E(VDW )=159.476 E(ELEC)=310.291 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=11.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2435.305 E(kin)=8927.255 temperature=500.574 | | Etotal =-11362.560 grad(E)=35.089 E(BOND)=2737.475 E(ANGL)=2350.410 | | E(DIHE)=1824.857 E(IMPR)=176.312 E(VDW )=369.151 E(ELEC)=-18955.641 | | E(HARM)=0.000 E(CDIH)=19.548 E(NCS )=0.000 E(NOE )=115.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2380.234 E(kin)=8923.169 temperature=500.345 | | Etotal =-11303.404 grad(E)=35.019 E(BOND)=2815.257 E(ANGL)=2357.475 | | E(DIHE)=1828.722 E(IMPR)=183.572 E(VDW )=438.454 E(ELEC)=-19040.900 | | E(HARM)=0.000 E(CDIH)=16.975 E(NCS )=0.000 E(NOE )=97.042 | | 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)=19.171 E(kin)=43.604 temperature=2.445 | | Etotal =52.486 grad(E)=0.297 E(BOND)=58.756 E(ANGL)=29.751 | | E(DIHE)=14.586 E(IMPR)=5.265 E(VDW )=26.173 E(ELEC)=43.180 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=6.595 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2293.563 E(kin)=8922.705 temperature=500.319 | | Etotal =-11216.268 grad(E)=34.874 E(BOND)=2801.348 E(ANGL)=2388.389 | | E(DIHE)=1908.194 E(IMPR)=195.126 E(VDW )=538.457 E(ELEC)=-19170.024 | | E(HARM)=0.000 E(CDIH)=20.829 E(NCS )=0.000 E(NOE )=101.413 | | 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 2000 steps ----------------------- | E(kin)+E(total)=515.700 E(kin)=54.526 temperature=3.057 | | Etotal =509.996 grad(E)=0.501 E(BOND)=81.266 E(ANGL)=51.032 | | E(DIHE)=109.291 E(IMPR)=13.254 E(VDW )=158.336 E(ELEC)=307.161 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=11.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.03156 -0.01480 0.05221 ang. mom. [amu A/ps] :-160784.44560 -96197.47009-113973.80104 kin. ener. [Kcal/mol] : 1.40869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/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 15061 exclusions, 5043 interactions(1-4) and 10018 GB exclusions NBONDS: found 688596 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)=-1154.587 E(kin)=8904.211 temperature=499.282 | | Etotal =-10058.797 grad(E)=34.643 E(BOND)=2690.355 E(ANGL)=2414.197 | | E(DIHE)=3041.428 E(IMPR)=246.836 E(VDW )=369.151 E(ELEC)=-18955.641 | | E(HARM)=0.000 E(CDIH)=19.548 E(NCS )=0.000 E(NOE )=115.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1146.855 E(kin)=8905.595 temperature=499.359 | | Etotal =-10052.451 grad(E)=35.709 E(BOND)=2803.562 E(ANGL)=2450.882 | | E(DIHE)=2893.268 E(IMPR)=246.340 E(VDW )=352.893 E(ELEC)=-18929.960 | | E(HARM)=0.000 E(CDIH)=23.989 E(NCS )=0.000 E(NOE )=106.575 | | 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)=-1074.473 E(kin)=8919.279 temperature=500.127 | | Etotal =-9993.752 grad(E)=35.498 E(BOND)=2833.195 E(ANGL)=2440.228 | | E(DIHE)=2938.949 E(IMPR)=237.895 E(VDW )=367.523 E(ELEC)=-18935.397 | | E(HARM)=0.000 E(CDIH)=19.306 E(NCS )=0.000 E(NOE )=104.550 | | 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)=29.794 E(kin)=58.981 temperature=3.307 | | Etotal =65.533 grad(E)=0.313 E(BOND)=44.924 E(ANGL)=39.195 | | E(DIHE)=35.559 E(IMPR)=9.800 E(VDW )=27.864 E(ELEC)=39.776 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=6.577 | | 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 687689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1171.766 E(kin)=8940.310 temperature=501.306 | | Etotal =-10112.076 grad(E)=35.830 E(BOND)=2837.784 E(ANGL)=2407.799 | | E(DIHE)=2919.508 E(IMPR)=231.848 E(VDW )=402.074 E(ELEC)=-19035.229 | | E(HARM)=0.000 E(CDIH)=17.210 E(NCS )=0.000 E(NOE )=106.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1122.538 E(kin)=8921.854 temperature=500.271 | | Etotal =-10044.392 grad(E)=35.460 E(BOND)=2830.673 E(ANGL)=2471.467 | | E(DIHE)=2908.528 E(IMPR)=242.668 E(VDW )=409.945 E(ELEC)=-19030.365 | | E(HARM)=0.000 E(CDIH)=19.579 E(NCS )=0.000 E(NOE )=103.113 | | 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)=34.787 E(kin)=57.381 temperature=3.218 | | Etotal =68.292 grad(E)=0.340 E(BOND)=42.400 E(ANGL)=55.118 | | E(DIHE)=19.162 E(IMPR)=6.056 E(VDW )=35.552 E(ELEC)=57.810 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=8.587 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1098.506 E(kin)=8920.567 temperature=500.199 | | Etotal =-10019.072 grad(E)=35.479 E(BOND)=2831.934 E(ANGL)=2455.847 | | E(DIHE)=2923.738 E(IMPR)=240.282 E(VDW )=388.734 E(ELEC)=-18982.881 | | E(HARM)=0.000 E(CDIH)=19.443 E(NCS )=0.000 E(NOE )=103.831 | | 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 100 steps ----------------------- | E(kin)+E(total)=40.330 E(kin)=58.201 temperature=3.263 | | Etotal =71.556 grad(E)=0.327 E(BOND)=43.698 E(ANGL)=50.310 | | E(DIHE)=32.360 E(IMPR)=8.488 E(VDW )=38.341 E(ELEC)=68.679 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=7.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1077.119 E(kin)=8892.218 temperature=498.609 | | Etotal =-9969.337 grad(E)=35.627 E(BOND)=2803.875 E(ANGL)=2505.883 | | E(DIHE)=2885.825 E(IMPR)=241.225 E(VDW )=315.188 E(ELEC)=-18833.752 | | E(HARM)=0.000 E(CDIH)=16.687 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1168.799 E(kin)=8904.694 temperature=499.309 | | Etotal =-10073.493 grad(E)=35.400 E(BOND)=2815.793 E(ANGL)=2464.399 | | E(DIHE)=2887.321 E(IMPR)=242.658 E(VDW )=337.439 E(ELEC)=-18949.699 | | E(HARM)=0.000 E(CDIH)=22.199 E(NCS )=0.000 E(NOE )=106.397 | | 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)=52.449 E(kin)=57.637 temperature=3.232 | | Etotal =83.417 grad(E)=0.393 E(BOND)=38.734 E(ANGL)=48.301 | | E(DIHE)=15.988 E(IMPR)=11.600 E(VDW )=42.635 E(ELEC)=102.551 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=8.055 | | 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)=-1121.937 E(kin)=8915.276 temperature=499.902 | | Etotal =-10037.212 grad(E)=35.453 E(BOND)=2826.554 E(ANGL)=2458.698 | | E(DIHE)=2911.599 E(IMPR)=241.074 E(VDW )=371.636 E(ELEC)=-18971.820 | | E(HARM)=0.000 E(CDIH)=20.361 E(NCS )=0.000 E(NOE )=104.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=55.671 E(kin)=58.494 temperature=3.280 | | Etotal =79.945 grad(E)=0.353 E(BOND)=42.791 E(ANGL)=49.813 | | E(DIHE)=32.834 E(IMPR)=9.703 E(VDW )=46.590 E(ELEC)=83.035 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=7.901 | | 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 686148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1168.796 E(kin)=8906.495 temperature=499.410 | | Etotal =-10075.291 grad(E)=35.258 E(BOND)=2780.905 E(ANGL)=2409.612 | | E(DIHE)=2927.808 E(IMPR)=228.137 E(VDW )=244.444 E(ELEC)=-18822.088 | | E(HARM)=0.000 E(CDIH)=26.723 E(NCS )=0.000 E(NOE )=129.169 | | 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)=-1106.290 E(kin)=8927.517 temperature=500.588 | | Etotal =-10033.807 grad(E)=35.455 E(BOND)=2831.907 E(ANGL)=2465.014 | | E(DIHE)=2924.313 E(IMPR)=240.432 E(VDW )=292.195 E(ELEC)=-18916.999 | | E(HARM)=0.000 E(CDIH)=21.645 E(NCS )=0.000 E(NOE )=107.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.731 E(kin)=48.957 temperature=2.745 | | Etotal =58.101 grad(E)=0.280 E(BOND)=38.120 E(ANGL)=52.405 | | E(DIHE)=18.541 E(IMPR)=9.217 E(VDW )=41.169 E(ELEC)=43.751 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=14.462 | | 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)=-1118.025 E(kin)=8918.336 temperature=500.074 | | Etotal =-10036.361 grad(E)=35.453 E(BOND)=2827.892 E(ANGL)=2460.277 | | E(DIHE)=2914.778 E(IMPR)=240.913 E(VDW )=351.776 E(ELEC)=-18958.115 | | E(HARM)=0.000 E(CDIH)=20.682 E(NCS )=0.000 E(NOE )=105.436 | | 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 200 steps ----------------------- | E(kin)+E(total)=50.762 E(kin)=56.510 temperature=3.169 | | Etotal =75.096 grad(E)=0.336 E(BOND)=41.737 E(ANGL)=50.547 | | E(DIHE)=30.410 E(IMPR)=9.588 E(VDW )=56.877 E(ELEC)=78.823 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=10.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.06629 0.05160 -0.03209 ang. mom. [amu A/ps] :-186044.89639-268629.73692 118805.77386 kin. ener. [Kcal/mol] : 2.89095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1462.172 E(kin)=8507.246 temperature=477.023 | | Etotal =-9969.418 grad(E)=34.816 E(BOND)=2731.831 E(ANGL)=2473.304 | | E(DIHE)=2927.808 E(IMPR)=319.391 E(VDW )=244.444 E(ELEC)=-18822.088 | | E(HARM)=0.000 E(CDIH)=26.723 E(NCS )=0.000 E(NOE )=129.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1933.400 E(kin)=8510.456 temperature=477.203 | | Etotal =-10443.856 grad(E)=34.041 E(BOND)=2716.563 E(ANGL)=2326.939 | | E(DIHE)=2890.336 E(IMPR)=289.155 E(VDW )=457.595 E(ELEC)=-19250.979 | | E(HARM)=0.000 E(CDIH)=24.627 E(NCS )=0.000 E(NOE )=101.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.464 E(kin)=8529.012 temperature=478.243 | | Etotal =-10289.476 grad(E)=34.566 E(BOND)=2753.366 E(ANGL)=2367.915 | | E(DIHE)=2921.914 E(IMPR)=292.467 E(VDW )=295.303 E(ELEC)=-19040.037 | | E(HARM)=0.000 E(CDIH)=19.201 E(NCS )=0.000 E(NOE )=100.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.622 E(kin)=59.296 temperature=3.325 | | Etotal =114.759 grad(E)=0.275 E(BOND)=51.785 E(ANGL)=42.764 | | E(DIHE)=22.775 E(IMPR)=11.730 E(VDW )=101.219 E(ELEC)=136.649 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=8.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2018.746 E(kin)=8574.602 temperature=480.800 | | Etotal =-10593.348 grad(E)=33.915 E(BOND)=2676.387 E(ANGL)=2300.901 | | E(DIHE)=2908.751 E(IMPR)=278.931 E(VDW )=374.008 E(ELEC)=-19230.704 | | E(HARM)=0.000 E(CDIH)=17.128 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1973.292 E(kin)=8483.217 temperature=475.675 | | Etotal =-10456.509 grad(E)=34.295 E(BOND)=2726.072 E(ANGL)=2312.316 | | E(DIHE)=2908.055 E(IMPR)=277.532 E(VDW )=422.802 E(ELEC)=-19226.397 | | E(HARM)=0.000 E(CDIH)=19.070 E(NCS )=0.000 E(NOE )=104.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.557 E(kin)=58.484 temperature=3.279 | | Etotal =62.328 grad(E)=0.259 E(BOND)=51.898 E(ANGL)=29.614 | | E(DIHE)=11.112 E(IMPR)=10.790 E(VDW )=28.690 E(ELEC)=30.375 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=11.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1866.878 E(kin)=8506.114 temperature=476.959 | | Etotal =-10372.992 grad(E)=34.431 E(BOND)=2739.719 E(ANGL)=2340.115 | | E(DIHE)=2914.985 E(IMPR)=284.999 E(VDW )=359.052 E(ELEC)=-19133.217 | | E(HARM)=0.000 E(CDIH)=19.135 E(NCS )=0.000 E(NOE )=102.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.917 E(kin)=63.186 temperature=3.543 | | Etotal =124.508 grad(E)=0.300 E(BOND)=53.607 E(ANGL)=46.105 | | E(DIHE)=19.212 E(IMPR)=13.519 E(VDW )=97.970 E(ELEC)=135.942 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=10.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2114.123 E(kin)=8389.299 temperature=470.409 | | Etotal =-10503.423 grad(E)=34.481 E(BOND)=2731.660 E(ANGL)=2402.057 | | E(DIHE)=2882.053 E(IMPR)=275.768 E(VDW )=450.338 E(ELEC)=-19373.197 | | E(HARM)=0.000 E(CDIH)=17.296 E(NCS )=0.000 E(NOE )=110.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2087.251 E(kin)=8480.557 temperature=475.526 | | Etotal =-10567.807 grad(E)=34.158 E(BOND)=2703.671 E(ANGL)=2328.132 | | E(DIHE)=2889.021 E(IMPR)=284.351 E(VDW )=399.027 E(ELEC)=-19301.237 | | E(HARM)=0.000 E(CDIH)=18.390 E(NCS )=0.000 E(NOE )=110.837 | | 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)=25.199 E(kin)=45.375 temperature=2.544 | | Etotal =45.813 grad(E)=0.181 E(BOND)=43.258 E(ANGL)=42.168 | | E(DIHE)=11.163 E(IMPR)=8.106 E(VDW )=39.941 E(ELEC)=62.966 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=7.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1940.336 E(kin)=8497.595 temperature=476.482 | | Etotal =-10437.931 grad(E)=34.340 E(BOND)=2727.703 E(ANGL)=2336.121 | | E(DIHE)=2906.330 E(IMPR)=284.783 E(VDW )=372.377 E(ELEC)=-19189.224 | | E(HARM)=0.000 E(CDIH)=18.887 E(NCS )=0.000 E(NOE )=105.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.518 E(kin)=59.102 temperature=3.314 | | Etotal =139.529 grad(E)=0.295 E(BOND)=53.182 E(ANGL)=45.185 | | E(DIHE)=20.914 E(IMPR)=11.993 E(VDW )=85.356 E(ELEC)=141.122 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=10.384 | | 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 685905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2175.393 E(kin)=8451.810 temperature=473.914 | | Etotal =-10627.203 grad(E)=34.295 E(BOND)=2671.200 E(ANGL)=2362.432 | | E(DIHE)=2915.227 E(IMPR)=288.377 E(VDW )=405.697 E(ELEC)=-19397.795 | | E(HARM)=0.000 E(CDIH)=21.971 E(NCS )=0.000 E(NOE )=105.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2167.616 E(kin)=8480.041 temperature=475.497 | | Etotal =-10647.658 grad(E)=34.025 E(BOND)=2689.636 E(ANGL)=2337.582 | | E(DIHE)=2890.166 E(IMPR)=288.757 E(VDW )=502.113 E(ELEC)=-19481.036 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=109.080 | | 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 50 steps ----------------------- | E(kin)+E(total)=58.542 E(kin)=52.346 temperature=2.935 | | Etotal =72.066 grad(E)=0.205 E(BOND)=34.654 E(ANGL)=44.269 | | E(DIHE)=10.961 E(IMPR)=8.523 E(VDW )=37.306 E(ELEC)=53.553 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1997.156 E(kin)=8493.207 temperature=476.236 | | Etotal =-10490.362 grad(E)=34.261 E(BOND)=2718.186 E(ANGL)=2336.486 | | E(DIHE)=2902.289 E(IMPR)=285.777 E(VDW )=404.811 E(ELEC)=-19262.177 | | E(HARM)=0.000 E(CDIH)=18.176 E(NCS )=0.000 E(NOE )=106.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.737 E(kin)=57.988 temperature=3.252 | | Etotal =155.393 grad(E)=0.307 E(BOND)=51.896 E(ANGL)=44.962 | | E(DIHE)=20.176 E(IMPR)=11.358 E(VDW )=94.700 E(ELEC)=177.820 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=9.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.05228 0.00878 -0.01646 ang. mom. [amu A/ps] : 146149.07771-225714.90552 159944.65438 kin. ener. [Kcal/mol] : 1.10155 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2414.635 E(kin)=8083.084 temperature=453.239 | | Etotal =-10497.719 grad(E)=33.927 E(BOND)=2623.246 E(ANGL)=2424.519 | | E(DIHE)=2915.227 E(IMPR)=403.728 E(VDW )=405.697 E(ELEC)=-19397.795 | | E(HARM)=0.000 E(CDIH)=21.971 E(NCS )=0.000 E(NOE )=105.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3028.463 E(kin)=7995.048 temperature=448.303 | | Etotal =-11023.511 grad(E)=33.237 E(BOND)=2614.427 E(ANGL)=2226.396 | | E(DIHE)=2881.528 E(IMPR)=297.683 E(VDW )=402.995 E(ELEC)=-19575.782 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=114.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2771.327 E(kin)=8099.177 temperature=454.141 | | Etotal =-10870.504 grad(E)=33.366 E(BOND)=2594.025 E(ANGL)=2259.857 | | E(DIHE)=2886.473 E(IMPR)=323.825 E(VDW )=418.492 E(ELEC)=-19470.913 | | E(HARM)=0.000 E(CDIH)=14.282 E(NCS )=0.000 E(NOE )=103.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.292 E(kin)=44.733 temperature=2.508 | | Etotal =157.836 grad(E)=0.243 E(BOND)=42.362 E(ANGL)=57.364 | | E(DIHE)=8.553 E(IMPR)=26.234 E(VDW )=14.819 E(ELEC)=64.180 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=9.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3223.623 E(kin)=8025.884 temperature=450.032 | | Etotal =-11249.507 grad(E)=32.926 E(BOND)=2518.488 E(ANGL)=2223.273 | | E(DIHE)=2878.029 E(IMPR)=294.955 E(VDW )=480.542 E(ELEC)=-19756.712 | | E(HARM)=0.000 E(CDIH)=15.562 E(NCS )=0.000 E(NOE )=96.357 | | 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)=-3115.622 E(kin)=8048.823 temperature=451.318 | | Etotal =-11164.444 grad(E)=33.020 E(BOND)=2546.564 E(ANGL)=2210.573 | | E(DIHE)=2876.737 E(IMPR)=304.249 E(VDW )=406.109 E(ELEC)=-19633.435 | | E(HARM)=0.000 E(CDIH)=15.806 E(NCS )=0.000 E(NOE )=108.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.360 E(kin)=41.749 temperature=2.341 | | Etotal =76.512 grad(E)=0.204 E(BOND)=43.192 E(ANGL)=33.569 | | E(DIHE)=10.288 E(IMPR)=7.263 E(VDW )=52.536 E(ELEC)=86.819 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2943.474 E(kin)=8074.000 temperature=452.730 | | Etotal =-11017.474 grad(E)=33.193 E(BOND)=2570.295 E(ANGL)=2235.215 | | E(DIHE)=2881.605 E(IMPR)=314.037 E(VDW )=412.300 E(ELEC)=-19552.174 | | E(HARM)=0.000 E(CDIH)=15.044 E(NCS )=0.000 E(NOE )=106.204 | | 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 100 steps ----------------------- | E(kin)+E(total)=217.619 E(kin)=50.059 temperature=2.807 | | Etotal =192.311 grad(E)=0.283 E(BOND)=48.920 E(ANGL)=53.066 | | E(DIHE)=10.639 E(IMPR)=21.594 E(VDW )=39.092 E(ELEC)=111.498 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=8.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3144.881 E(kin)=7965.731 temperature=446.659 | | Etotal =-11110.611 grad(E)=33.282 E(BOND)=2585.732 E(ANGL)=2180.679 | | E(DIHE)=2894.034 E(IMPR)=297.276 E(VDW )=584.617 E(ELEC)=-19780.954 | | E(HARM)=0.000 E(CDIH)=13.618 E(NCS )=0.000 E(NOE )=114.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3187.905 E(kin)=8014.953 temperature=449.419 | | Etotal =-11202.857 grad(E)=32.973 E(BOND)=2550.631 E(ANGL)=2159.590 | | E(DIHE)=2883.826 E(IMPR)=292.666 E(VDW )=572.547 E(ELEC)=-19785.748 | | E(HARM)=0.000 E(CDIH)=18.070 E(NCS )=0.000 E(NOE )=105.560 | | 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)=16.504 E(kin)=46.962 temperature=2.633 | | Etotal =48.850 grad(E)=0.210 E(BOND)=48.496 E(ANGL)=32.630 | | E(DIHE)=7.682 E(IMPR)=6.202 E(VDW )=46.230 E(ELEC)=39.651 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=9.103 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3024.951 E(kin)=8054.317 temperature=451.626 | | Etotal =-11079.268 grad(E)=33.120 E(BOND)=2563.740 E(ANGL)=2210.007 | | E(DIHE)=2882.346 E(IMPR)=306.914 E(VDW )=465.716 E(ELEC)=-19630.032 | | E(HARM)=0.000 E(CDIH)=16.053 E(NCS )=0.000 E(NOE )=105.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.990 E(kin)=56.396 temperature=3.162 | | Etotal =181.901 grad(E)=0.281 E(BOND)=49.652 E(ANGL)=59.188 | | E(DIHE)=9.810 E(IMPR)=20.620 E(VDW )=86.242 E(ELEC)=144.692 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=8.728 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3181.644 E(kin)=7990.377 temperature=448.041 | | Etotal =-11172.020 grad(E)=33.379 E(BOND)=2564.475 E(ANGL)=2197.260 | | E(DIHE)=2871.210 E(IMPR)=290.551 E(VDW )=591.349 E(ELEC)=-19809.675 | | E(HARM)=0.000 E(CDIH)=19.288 E(NCS )=0.000 E(NOE )=103.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3159.822 E(kin)=8031.344 temperature=450.338 | | Etotal =-11191.166 grad(E)=33.030 E(BOND)=2553.201 E(ANGL)=2181.910 | | E(DIHE)=2899.479 E(IMPR)=295.561 E(VDW )=535.979 E(ELEC)=-19774.231 | | E(HARM)=0.000 E(CDIH)=15.699 E(NCS )=0.000 E(NOE )=101.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.395 E(kin)=34.700 temperature=1.946 | | Etotal =38.809 grad(E)=0.189 E(BOND)=37.319 E(ANGL)=27.522 | | E(DIHE)=8.020 E(IMPR)=8.334 E(VDW )=32.007 E(ELEC)=32.394 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=4.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3058.669 E(kin)=8048.574 temperature=451.304 | | Etotal =-11107.243 grad(E)=33.097 E(BOND)=2561.105 E(ANGL)=2202.982 | | E(DIHE)=2886.629 E(IMPR)=304.076 E(VDW )=483.282 E(ELEC)=-19666.082 | | E(HARM)=0.000 E(CDIH)=15.964 E(NCS )=0.000 E(NOE )=104.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.898 E(kin)=52.777 temperature=2.959 | | Etotal =165.953 grad(E)=0.264 E(BOND)=47.096 E(ANGL)=54.450 | | E(DIHE)=11.971 E(IMPR)=18.984 E(VDW )=82.219 E(ELEC)=140.935 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=8.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.03925 0.04468 0.02369 ang. mom. [amu A/ps] : 161838.72045 -51779.42761-317164.95794 kin. ener. [Kcal/mol] : 1.46524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3434.867 E(kin)=7605.673 temperature=426.469 | | Etotal =-11040.540 grad(E)=33.096 E(BOND)=2522.263 E(ANGL)=2254.732 | | E(DIHE)=2871.210 E(IMPR)=406.771 E(VDW )=591.349 E(ELEC)=-19809.675 | | E(HARM)=0.000 E(CDIH)=19.288 E(NCS )=0.000 E(NOE )=103.522 | | 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 689539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3884.371 E(kin)=7544.204 temperature=423.023 | | Etotal =-11428.575 grad(E)=33.065 E(BOND)=2460.230 E(ANGL)=2123.506 | | E(DIHE)=2894.769 E(IMPR)=334.263 E(VDW )=470.957 E(ELEC)=-19840.261 | | E(HARM)=0.000 E(CDIH)=25.463 E(NCS )=0.000 E(NOE )=102.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3680.507 E(kin)=7634.354 temperature=428.078 | | Etotal =-11314.861 grad(E)=32.855 E(BOND)=2495.261 E(ANGL)=2106.901 | | E(DIHE)=2888.450 E(IMPR)=347.579 E(VDW )=487.172 E(ELEC)=-19756.341 | | E(HARM)=0.000 E(CDIH)=18.991 E(NCS )=0.000 E(NOE )=97.126 | | 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 50 steps ----------------------- | E(kin)+E(total)=148.115 E(kin)=47.786 temperature=2.679 | | Etotal =144.434 grad(E)=0.301 E(BOND)=41.850 E(ANGL)=44.027 | | E(DIHE)=10.197 E(IMPR)=19.537 E(VDW )=53.743 E(ELEC)=61.028 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=5.154 | | 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 690027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3991.162 E(kin)=7640.420 temperature=428.418 | | Etotal =-11631.582 grad(E)=32.817 E(BOND)=2463.252 E(ANGL)=2112.278 | | E(DIHE)=2869.196 E(IMPR)=299.013 E(VDW )=493.945 E(ELEC)=-19993.874 | | E(HARM)=0.000 E(CDIH)=18.020 E(NCS )=0.000 E(NOE )=106.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3949.937 E(kin)=7595.669 temperature=425.908 | | Etotal =-11545.606 grad(E)=32.562 E(BOND)=2458.964 E(ANGL)=2067.926 | | E(DIHE)=2883.792 E(IMPR)=310.475 E(VDW )=454.665 E(ELEC)=-19838.375 | | E(HARM)=0.000 E(CDIH)=17.714 E(NCS )=0.000 E(NOE )=99.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.702 E(kin)=44.781 temperature=2.511 | | Etotal =47.319 grad(E)=0.256 E(BOND)=40.260 E(ANGL)=32.019 | | E(DIHE)=9.513 E(IMPR)=13.429 E(VDW )=56.383 E(ELEC)=81.721 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=8.695 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3815.222 E(kin)=7615.012 temperature=426.993 | | Etotal =-11430.234 grad(E)=32.709 E(BOND)=2477.112 E(ANGL)=2087.413 | | E(DIHE)=2886.121 E(IMPR)=329.027 E(VDW )=470.919 E(ELEC)=-19797.358 | | E(HARM)=0.000 E(CDIH)=18.353 E(NCS )=0.000 E(NOE )=98.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.391 E(kin)=50.185 temperature=2.814 | | Etotal =157.674 grad(E)=0.316 E(BOND)=44.894 E(ANGL)=43.146 | | E(DIHE)=10.132 E(IMPR)=25.004 E(VDW )=57.427 E(ELEC)=82.969 | | E(HARM)=0.000 E(CDIH)=3.914 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 | ------------------------------------------------------------------------------- NBONDS: found 691117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4003.580 E(kin)=7575.140 temperature=424.757 | | Etotal =-11578.719 grad(E)=32.574 E(BOND)=2449.597 E(ANGL)=2092.546 | | E(DIHE)=2862.952 E(IMPR)=321.670 E(VDW )=426.911 E(ELEC)=-19847.396 | | E(HARM)=0.000 E(CDIH)=19.448 E(NCS )=0.000 E(NOE )=95.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4016.088 E(kin)=7579.486 temperature=425.001 | | Etotal =-11595.574 grad(E)=32.455 E(BOND)=2448.865 E(ANGL)=2069.837 | | E(DIHE)=2869.061 E(IMPR)=323.469 E(VDW )=494.485 E(ELEC)=-19931.192 | | E(HARM)=0.000 E(CDIH)=18.429 E(NCS )=0.000 E(NOE )=111.471 | | 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)=28.786 E(kin)=47.758 temperature=2.678 | | Etotal =52.527 grad(E)=0.229 E(BOND)=40.445 E(ANGL)=31.347 | | E(DIHE)=7.596 E(IMPR)=8.708 E(VDW )=43.633 E(ELEC)=50.059 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=7.844 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3882.177 E(kin)=7603.170 temperature=426.329 | | Etotal =-11485.347 grad(E)=32.624 E(BOND)=2467.697 E(ANGL)=2081.555 | | E(DIHE)=2880.434 E(IMPR)=327.174 E(VDW )=478.774 E(ELEC)=-19841.969 | | E(HARM)=0.000 E(CDIH)=18.378 E(NCS )=0.000 E(NOE )=102.610 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.781 E(kin)=52.151 temperature=2.924 | | Etotal =153.521 grad(E)=0.313 E(BOND)=45.456 E(ANGL)=40.463 | | E(DIHE)=12.343 E(IMPR)=21.188 E(VDW )=54.375 E(ELEC)=96.979 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=9.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4195.098 E(kin)=7519.808 temperature=421.655 | | Etotal =-11714.906 grad(E)=32.561 E(BOND)=2490.771 E(ANGL)=2026.318 | | E(DIHE)=2853.623 E(IMPR)=311.462 E(VDW )=496.750 E(ELEC)=-20000.596 | | E(HARM)=0.000 E(CDIH)=12.111 E(NCS )=0.000 E(NOE )=94.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4101.550 E(kin)=7601.863 temperature=426.256 | | Etotal =-11703.412 grad(E)=32.307 E(BOND)=2448.626 E(ANGL)=2062.274 | | E(DIHE)=2872.023 E(IMPR)=307.386 E(VDW )=486.031 E(ELEC)=-19998.083 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=103.006 | | 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)=73.678 E(kin)=45.157 temperature=2.532 | | Etotal =84.259 grad(E)=0.217 E(BOND)=39.943 E(ANGL)=34.651 | | E(DIHE)=6.918 E(IMPR)=9.146 E(VDW )=18.019 E(ELEC)=71.464 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=7.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3937.020 E(kin)=7602.843 temperature=426.311 | | Etotal =-11539.863 grad(E)=32.545 E(BOND)=2462.929 E(ANGL)=2076.734 | | E(DIHE)=2878.332 E(IMPR)=322.227 E(VDW )=480.588 E(ELEC)=-19880.998 | | E(HARM)=0.000 E(CDIH)=17.615 E(NCS )=0.000 E(NOE )=102.709 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.884 E(kin)=50.497 temperature=2.831 | | Etotal =168.427 grad(E)=0.323 E(BOND)=44.908 E(ANGL)=39.972 | | E(DIHE)=11.811 E(IMPR)=20.761 E(VDW )=48.047 E(ELEC)=113.579 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=9.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.04060 0.01506 -0.04281 ang. mom. [amu A/ps] : 188370.57400 -16123.12233 34016.25466 kin. ener. [Kcal/mol] : 1.32549 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4550.849 E(kin)=7029.283 temperature=394.150 | | Etotal =-11580.132 grad(E)=32.321 E(BOND)=2446.974 E(ANGL)=2080.305 | | E(DIHE)=2853.623 E(IMPR)=436.046 E(VDW )=496.750 E(ELEC)=-20000.596 | | E(HARM)=0.000 E(CDIH)=12.111 E(NCS )=0.000 E(NOE )=94.654 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4904.992 E(kin)=7118.645 temperature=399.160 | | Etotal =-12023.637 grad(E)=32.103 E(BOND)=2353.526 E(ANGL)=2016.110 | | E(DIHE)=2868.574 E(IMPR)=328.862 E(VDW )=515.031 E(ELEC)=-20219.962 | | E(HARM)=0.000 E(CDIH)=14.024 E(NCS )=0.000 E(NOE )=100.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4718.979 E(kin)=7179.907 temperature=402.596 | | Etotal =-11898.885 grad(E)=31.688 E(BOND)=2396.502 E(ANGL)=2009.142 | | E(DIHE)=2872.681 E(IMPR)=346.635 E(VDW )=525.948 E(ELEC)=-20169.231 | | E(HARM)=0.000 E(CDIH)=14.562 E(NCS )=0.000 E(NOE )=104.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.357 E(kin)=46.610 temperature=2.614 | | Etotal =132.855 grad(E)=0.325 E(BOND)=45.059 E(ANGL)=37.735 | | E(DIHE)=11.106 E(IMPR)=24.656 E(VDW )=29.473 E(ELEC)=108.274 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=7.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5145.966 E(kin)=7084.685 temperature=397.256 | | Etotal =-12230.651 grad(E)=31.688 E(BOND)=2347.983 E(ANGL)=1954.151 | | E(DIHE)=2880.118 E(IMPR)=326.467 E(VDW )=696.220 E(ELEC)=-20543.228 | | E(HARM)=0.000 E(CDIH)=11.609 E(NCS )=0.000 E(NOE )=96.028 | | 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)=-5058.033 E(kin)=7161.808 temperature=401.581 | | Etotal =-12219.841 grad(E)=31.347 E(BOND)=2353.959 E(ANGL)=1937.393 | | E(DIHE)=2869.989 E(IMPR)=333.286 E(VDW )=575.969 E(ELEC)=-20418.858 | | E(HARM)=0.000 E(CDIH)=15.418 E(NCS )=0.000 E(NOE )=113.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.391 E(kin)=43.176 temperature=2.421 | | Etotal =74.846 grad(E)=0.349 E(BOND)=37.433 E(ANGL)=39.537 | | E(DIHE)=10.203 E(IMPR)=11.441 E(VDW )=55.301 E(ELEC)=88.363 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=8.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4888.506 E(kin)=7170.858 temperature=402.088 | | Etotal =-12059.363 grad(E)=31.517 E(BOND)=2375.230 E(ANGL)=1973.267 | | E(DIHE)=2871.335 E(IMPR)=339.960 E(VDW )=550.958 E(ELEC)=-20294.044 | | E(HARM)=0.000 E(CDIH)=14.990 E(NCS )=0.000 E(NOE )=108.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.403 E(kin)=45.828 temperature=2.570 | | Etotal =193.338 grad(E)=0.378 E(BOND)=46.564 E(ANGL)=52.730 | | E(DIHE)=10.749 E(IMPR)=20.346 E(VDW )=50.882 E(ELEC)=159.198 | | E(HARM)=0.000 E(CDIH)=3.782 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 696696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5151.393 E(kin)=7169.847 temperature=402.031 | | Etotal =-12321.240 grad(E)=31.109 E(BOND)=2283.799 E(ANGL)=1927.866 | | E(DIHE)=2872.599 E(IMPR)=329.685 E(VDW )=683.473 E(ELEC)=-20518.456 | | E(HARM)=0.000 E(CDIH)=12.020 E(NCS )=0.000 E(NOE )=87.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5131.760 E(kin)=7135.011 temperature=400.078 | | Etotal =-12266.770 grad(E)=31.267 E(BOND)=2356.246 E(ANGL)=1920.899 | | E(DIHE)=2864.518 E(IMPR)=322.782 E(VDW )=694.133 E(ELEC)=-20544.961 | | E(HARM)=0.000 E(CDIH)=16.683 E(NCS )=0.000 E(NOE )=102.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.673 E(kin)=43.722 temperature=2.452 | | Etotal =50.744 grad(E)=0.327 E(BOND)=30.208 E(ANGL)=32.588 | | E(DIHE)=7.856 E(IMPR)=11.088 E(VDW )=20.278 E(ELEC)=34.649 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=9.655 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4969.590 E(kin)=7158.909 temperature=401.418 | | Etotal =-12128.499 grad(E)=31.434 E(BOND)=2368.902 E(ANGL)=1955.811 | | E(DIHE)=2869.063 E(IMPR)=334.234 E(VDW )=598.683 E(ELEC)=-20377.683 | | E(HARM)=0.000 E(CDIH)=15.554 E(NCS )=0.000 E(NOE )=106.936 | | 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 150 steps ----------------------- | E(kin)+E(total)=198.321 E(kin)=48.196 temperature=2.702 | | Etotal =187.982 grad(E)=0.381 E(BOND)=42.776 E(ANGL)=53.076 | | E(DIHE)=10.388 E(IMPR)=19.558 E(VDW )=80.115 E(ELEC)=176.882 | | E(HARM)=0.000 E(CDIH)=3.982 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 | ------------------------------------------------------------------------------- NBONDS: found 698588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5329.153 E(kin)=7221.793 temperature=404.944 | | Etotal =-12550.946 grad(E)=30.602 E(BOND)=2252.688 E(ANGL)=1868.064 | | E(DIHE)=2883.035 E(IMPR)=331.621 E(VDW )=520.051 E(ELEC)=-20515.505 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=98.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5239.293 E(kin)=7156.418 temperature=401.278 | | Etotal =-12395.711 grad(E)=31.074 E(BOND)=2333.613 E(ANGL)=1926.785 | | E(DIHE)=2875.348 E(IMPR)=336.671 E(VDW )=558.439 E(ELEC)=-20539.665 | | E(HARM)=0.000 E(CDIH)=13.079 E(NCS )=0.000 E(NOE )=100.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.162 E(kin)=40.188 temperature=2.253 | | Etotal =70.444 grad(E)=0.282 E(BOND)=44.255 E(ANGL)=33.782 | | E(DIHE)=7.752 E(IMPR)=15.037 E(VDW )=38.455 E(ELEC)=36.105 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=8.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5037.016 E(kin)=7158.286 temperature=401.383 | | Etotal =-12195.302 grad(E)=31.344 E(BOND)=2360.080 E(ANGL)=1948.555 | | E(DIHE)=2870.634 E(IMPR)=334.844 E(VDW )=588.622 E(ELEC)=-20418.179 | | E(HARM)=0.000 E(CDIH)=14.935 E(NCS )=0.000 E(NOE )=105.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.518 E(kin)=46.337 temperature=2.598 | | Etotal =202.809 grad(E)=0.391 E(BOND)=45.776 E(ANGL)=50.558 | | E(DIHE)=10.167 E(IMPR)=18.562 E(VDW )=74.075 E(ELEC)=169.443 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=9.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.00667 -0.00557 0.00372 ang. mom. [amu A/ps] : -35235.07805-370399.70546-129531.52500 kin. ener. [Kcal/mol] : 0.03195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5723.646 E(kin)=6682.517 temperature=374.706 | | Etotal =-12406.164 grad(E)=30.449 E(BOND)=2214.183 E(ANGL)=1918.703 | | E(DIHE)=2883.035 E(IMPR)=464.269 E(VDW )=520.051 E(ELEC)=-20515.505 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=98.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6081.748 E(kin)=6743.661 temperature=378.134 | | Etotal =-12825.409 grad(E)=29.859 E(BOND)=2158.969 E(ANGL)=1832.147 | | E(DIHE)=2868.473 E(IMPR)=328.281 E(VDW )=611.731 E(ELEC)=-20740.517 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=100.536 | | 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)=-5937.990 E(kin)=6733.033 temperature=377.538 | | Etotal =-12671.023 grad(E)=29.979 E(BOND)=2224.562 E(ANGL)=1842.781 | | E(DIHE)=2882.096 E(IMPR)=358.534 E(VDW )=555.397 E(ELEC)=-20649.375 | | E(HARM)=0.000 E(CDIH)=13.330 E(NCS )=0.000 E(NOE )=101.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.115 E(kin)=38.639 temperature=2.167 | | Etotal =101.209 grad(E)=0.174 E(BOND)=38.681 E(ANGL)=39.810 | | E(DIHE)=8.278 E(IMPR)=30.430 E(VDW )=28.958 E(ELEC)=63.299 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=9.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6214.011 E(kin)=6682.223 temperature=374.689 | | Etotal =-12896.234 grad(E)=29.573 E(BOND)=2187.043 E(ANGL)=1805.893 | | E(DIHE)=2866.234 E(IMPR)=353.214 E(VDW )=724.781 E(ELEC)=-20956.572 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=112.234 | | 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)=-6124.225 E(kin)=6702.150 temperature=375.806 | | Etotal =-12826.375 grad(E)=29.824 E(BOND)=2208.578 E(ANGL)=1798.357 | | E(DIHE)=2859.397 E(IMPR)=332.371 E(VDW )=639.750 E(ELEC)=-20787.651 | | E(HARM)=0.000 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=107.666 | | 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)=47.681 E(kin)=38.460 temperature=2.157 | | Etotal =65.458 grad(E)=0.202 E(BOND)=32.307 E(ANGL)=23.263 | | E(DIHE)=8.881 E(IMPR)=10.932 E(VDW )=47.787 E(ELEC)=102.113 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=6.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6031.107 E(kin)=6717.592 temperature=376.672 | | Etotal =-12748.699 grad(E)=29.902 E(BOND)=2216.570 E(ANGL)=1820.569 | | E(DIHE)=2870.746 E(IMPR)=345.453 E(VDW )=597.573 E(ELEC)=-20718.513 | | E(HARM)=0.000 E(CDIH)=14.244 E(NCS )=0.000 E(NOE )=104.659 | | 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)=125.977 E(kin)=41.527 temperature=2.329 | | Etotal =115.315 grad(E)=0.204 E(BOND)=36.522 E(ANGL)=39.451 | | E(DIHE)=14.231 E(IMPR)=26.341 E(VDW )=57.792 E(ELEC)=109.531 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=8.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6317.725 E(kin)=6705.567 temperature=375.998 | | Etotal =-13023.291 grad(E)=29.667 E(BOND)=2243.841 E(ANGL)=1808.994 | | E(DIHE)=2875.124 E(IMPR)=305.277 E(VDW )=718.319 E(ELEC)=-21072.771 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=92.897 | | 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)=-6233.365 E(kin)=6701.317 temperature=375.760 | | Etotal =-12934.681 grad(E)=29.686 E(BOND)=2210.333 E(ANGL)=1779.351 | | E(DIHE)=2877.907 E(IMPR)=337.140 E(VDW )=717.254 E(ELEC)=-20972.490 | | E(HARM)=0.000 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=103.605 | | 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)=48.035 E(kin)=41.375 temperature=2.320 | | Etotal =67.052 grad(E)=0.151 E(BOND)=35.693 E(ANGL)=24.256 | | E(DIHE)=5.397 E(IMPR)=10.358 E(VDW )=14.610 E(ELEC)=50.322 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=11.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6098.526 E(kin)=6712.167 temperature=376.368 | | Etotal =-12810.693 grad(E)=29.830 E(BOND)=2214.491 E(ANGL)=1806.829 | | E(DIHE)=2873.133 E(IMPR)=342.682 E(VDW )=637.467 E(ELEC)=-20803.172 | | E(HARM)=0.000 E(CDIH)=13.569 E(NCS )=0.000 E(NOE )=104.308 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.969 E(kin)=42.180 temperature=2.365 | | Etotal =134.351 grad(E)=0.213 E(BOND)=36.367 E(ANGL)=40.140 | | E(DIHE)=12.495 E(IMPR)=22.665 E(VDW )=74.032 E(ELEC)=152.238 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=9.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6469.816 E(kin)=6678.136 temperature=374.460 | | Etotal =-13147.952 grad(E)=29.497 E(BOND)=2223.499 E(ANGL)=1784.984 | | E(DIHE)=2869.568 E(IMPR)=331.732 E(VDW )=722.110 E(ELEC)=-21183.889 | | E(HARM)=0.000 E(CDIH)=9.575 E(NCS )=0.000 E(NOE )=94.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6402.885 E(kin)=6705.916 temperature=376.018 | | Etotal =-13108.801 grad(E)=29.503 E(BOND)=2196.272 E(ANGL)=1799.166 | | E(DIHE)=2875.478 E(IMPR)=315.164 E(VDW )=702.481 E(ELEC)=-21117.418 | | E(HARM)=0.000 E(CDIH)=13.976 E(NCS )=0.000 E(NOE )=106.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.610 E(kin)=24.088 temperature=1.351 | | Etotal =46.998 grad(E)=0.163 E(BOND)=39.322 E(ANGL)=23.680 | | E(DIHE)=13.447 E(IMPR)=14.480 E(VDW )=33.100 E(ELEC)=55.994 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=9.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6174.616 E(kin)=6710.604 temperature=376.281 | | Etotal =-12885.220 grad(E)=29.748 E(BOND)=2209.936 E(ANGL)=1804.913 | | E(DIHE)=2873.719 E(IMPR)=335.802 E(VDW )=653.720 E(ELEC)=-20881.733 | | E(HARM)=0.000 E(CDIH)=13.671 E(NCS )=0.000 E(NOE )=104.750 | | 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 200 steps ----------------------- | E(kin)+E(total)=182.199 E(kin)=38.559 temperature=2.162 | | Etotal =175.364 grad(E)=0.247 E(BOND)=37.957 E(ANGL)=36.873 | | E(DIHE)=12.780 E(IMPR)=24.076 E(VDW )=71.951 E(ELEC)=191.525 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=9.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.01623 0.06520 0.03688 ang. mom. [amu A/ps] : 209559.60325 -88566.98585 253632.19755 kin. ener. [Kcal/mol] : 2.10000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6776.639 E(kin)=6225.468 temperature=349.078 | | Etotal =-13002.108 grad(E)=29.442 E(BOND)=2186.923 E(ANGL)=1834.711 | | E(DIHE)=2869.568 E(IMPR)=464.425 E(VDW )=722.110 E(ELEC)=-21183.889 | | E(HARM)=0.000 E(CDIH)=9.575 E(NCS )=0.000 E(NOE )=94.470 | | 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 703981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7185.764 E(kin)=6299.838 temperature=353.248 | | Etotal =-13485.602 grad(E)=28.903 E(BOND)=2186.610 E(ANGL)=1677.008 | | E(DIHE)=2867.620 E(IMPR)=305.429 E(VDW )=762.669 E(ELEC)=-21389.188 | | E(HARM)=0.000 E(CDIH)=7.992 E(NCS )=0.000 E(NOE )=96.258 | | 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)=-7011.108 E(kin)=6294.461 temperature=352.946 | | Etotal =-13305.569 grad(E)=29.068 E(BOND)=2175.523 E(ANGL)=1718.469 | | E(DIHE)=2868.722 E(IMPR)=338.388 E(VDW )=730.029 E(ELEC)=-21253.533 | | E(HARM)=0.000 E(CDIH)=14.982 E(NCS )=0.000 E(NOE )=101.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.350 E(kin)=47.419 temperature=2.659 | | Etotal =139.805 grad(E)=0.356 E(BOND)=41.632 E(ANGL)=52.011 | | E(DIHE)=8.708 E(IMPR)=34.527 E(VDW )=36.668 E(ELEC)=93.171 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=7.678 | | 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 705421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7313.590 E(kin)=6281.837 temperature=352.238 | | Etotal =-13595.427 grad(E)=28.661 E(BOND)=2156.274 E(ANGL)=1664.518 | | E(DIHE)=2868.758 E(IMPR)=321.248 E(VDW )=815.097 E(ELEC)=-21531.384 | | E(HARM)=0.000 E(CDIH)=12.285 E(NCS )=0.000 E(NOE )=97.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7245.476 E(kin)=6256.492 temperature=350.817 | | Etotal =-13501.967 grad(E)=28.812 E(BOND)=2144.659 E(ANGL)=1689.262 | | E(DIHE)=2876.689 E(IMPR)=322.217 E(VDW )=812.915 E(ELEC)=-21456.437 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=95.564 | | 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)=48.749 E(kin)=35.013 temperature=1.963 | | Etotal =61.485 grad(E)=0.187 E(BOND)=42.234 E(ANGL)=26.465 | | E(DIHE)=12.702 E(IMPR)=8.424 E(VDW )=39.081 E(ELEC)=88.572 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=6.955 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7128.292 E(kin)=6275.477 temperature=351.882 | | Etotal =-13403.768 grad(E)=28.940 E(BOND)=2160.091 E(ANGL)=1703.866 | | E(DIHE)=2872.705 E(IMPR)=330.302 E(VDW )=771.472 E(ELEC)=-21354.985 | | E(HARM)=0.000 E(CDIH)=14.073 E(NCS )=0.000 E(NOE )=98.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.182 E(kin)=45.800 temperature=2.568 | | Etotal =145.966 grad(E)=0.312 E(BOND)=44.684 E(ANGL)=43.772 | | E(DIHE)=11.595 E(IMPR)=26.399 E(VDW )=56.156 E(ELEC)=136.218 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=7.972 | | 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 707789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7331.977 E(kin)=6335.132 temperature=355.227 | | Etotal =-13667.109 grad(E)=28.301 E(BOND)=2103.428 E(ANGL)=1663.605 | | E(DIHE)=2865.622 E(IMPR)=321.925 E(VDW )=714.648 E(ELEC)=-21442.085 | | E(HARM)=0.000 E(CDIH)=9.202 E(NCS )=0.000 E(NOE )=96.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7318.986 E(kin)=6244.693 temperature=350.156 | | Etotal =-13563.678 grad(E)=28.751 E(BOND)=2133.881 E(ANGL)=1673.697 | | E(DIHE)=2863.586 E(IMPR)=318.994 E(VDW )=755.269 E(ELEC)=-21424.331 | | E(HARM)=0.000 E(CDIH)=13.949 E(NCS )=0.000 E(NOE )=101.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.095 E(kin)=40.087 temperature=2.248 | | Etotal =43.075 grad(E)=0.251 E(BOND)=36.757 E(ANGL)=26.799 | | E(DIHE)=8.769 E(IMPR)=9.817 E(VDW )=24.005 E(ELEC)=42.935 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7191.856 E(kin)=6265.215 temperature=351.306 | | Etotal =-13457.072 grad(E)=28.877 E(BOND)=2151.355 E(ANGL)=1693.810 | | E(DIHE)=2869.665 E(IMPR)=326.533 E(VDW )=766.071 E(ELEC)=-21378.100 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=99.564 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.414 E(kin)=46.311 temperature=2.597 | | Etotal =143.195 grad(E)=0.306 E(BOND)=43.978 E(ANGL)=41.461 | | E(DIHE)=11.565 E(IMPR)=22.916 E(VDW )=48.505 E(ELEC)=118.547 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=6.919 | | 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 711273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7471.523 E(kin)=6272.776 temperature=351.730 | | Etotal =-13744.299 grad(E)=28.370 E(BOND)=2095.059 E(ANGL)=1666.397 | | E(DIHE)=2875.246 E(IMPR)=333.297 E(VDW )=690.966 E(ELEC)=-21516.575 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=104.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7368.518 E(kin)=6258.899 temperature=350.952 | | Etotal =-13627.417 grad(E)=28.657 E(BOND)=2134.317 E(ANGL)=1667.299 | | E(DIHE)=2885.193 E(IMPR)=326.327 E(VDW )=734.581 E(ELEC)=-21483.751 | | E(HARM)=0.000 E(CDIH)=10.426 E(NCS )=0.000 E(NOE )=98.192 | | 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)=36.548 E(kin)=40.208 temperature=2.255 | | Etotal =64.121 grad(E)=0.273 E(BOND)=39.486 E(ANGL)=27.103 | | E(DIHE)=6.080 E(IMPR)=10.164 E(VDW )=25.893 E(ELEC)=58.753 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=8.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7236.022 E(kin)=6263.636 temperature=351.218 | | Etotal =-13499.658 grad(E)=28.822 E(BOND)=2147.095 E(ANGL)=1687.182 | | E(DIHE)=2873.547 E(IMPR)=326.481 E(VDW )=758.198 E(ELEC)=-21404.513 | | E(HARM)=0.000 E(CDIH)=13.130 E(NCS )=0.000 E(NOE )=99.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.136 E(kin)=44.946 temperature=2.520 | | Etotal =147.808 grad(E)=0.313 E(BOND)=43.529 E(ANGL)=40.058 | | E(DIHE)=12.440 E(IMPR)=20.487 E(VDW )=46.023 E(ELEC)=116.172 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=7.403 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.00385 -0.00143 0.00547 ang. mom. [amu A/ps] : 27797.83341-172829.08118 -94079.97485 kin. ener. [Kcal/mol] : 0.01673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7804.304 E(kin)=5793.485 temperature=324.855 | | Etotal =-13597.790 grad(E)=28.407 E(BOND)=2062.134 E(ANGL)=1712.513 | | E(DIHE)=2875.246 E(IMPR)=466.615 E(VDW )=690.966 E(ELEC)=-21516.575 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=104.540 | | 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 713286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8250.429 E(kin)=5855.290 temperature=328.321 | | Etotal =-14105.719 grad(E)=27.680 E(BOND)=2014.999 E(ANGL)=1558.084 | | E(DIHE)=2872.821 E(IMPR)=310.427 E(VDW )=729.185 E(ELEC)=-21701.411 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=100.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8105.643 E(kin)=5852.113 temperature=328.143 | | Etotal =-13957.756 grad(E)=27.932 E(BOND)=2055.422 E(ANGL)=1590.185 | | E(DIHE)=2888.613 E(IMPR)=330.179 E(VDW )=740.264 E(ELEC)=-21673.676 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=100.304 | | 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)=139.691 E(kin)=48.169 temperature=2.701 | | Etotal =110.369 grad(E)=0.210 E(BOND)=33.882 E(ANGL)=34.092 | | E(DIHE)=8.976 E(IMPR)=34.333 E(VDW )=22.554 E(ELEC)=62.313 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8345.798 E(kin)=5845.075 temperature=327.748 | | Etotal =-14190.874 grad(E)=27.537 E(BOND)=2030.618 E(ANGL)=1564.250 | | E(DIHE)=2875.280 E(IMPR)=301.414 E(VDW )=843.377 E(ELEC)=-21908.335 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=96.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8323.658 E(kin)=5807.915 temperature=325.664 | | Etotal =-14131.574 grad(E)=27.676 E(BOND)=2040.499 E(ANGL)=1574.986 | | E(DIHE)=2876.964 E(IMPR)=296.818 E(VDW )=830.659 E(ELEC)=-21863.000 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=99.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.015 E(kin)=32.069 temperature=1.798 | | Etotal =33.624 grad(E)=0.186 E(BOND)=28.981 E(ANGL)=25.684 | | E(DIHE)=7.385 E(IMPR)=9.001 E(VDW )=41.501 E(ELEC)=58.114 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=4.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8214.651 E(kin)=5830.014 temperature=326.904 | | Etotal =-14044.665 grad(E)=27.804 E(BOND)=2047.960 E(ANGL)=1582.585 | | E(DIHE)=2882.789 E(IMPR)=313.498 E(VDW )=785.462 E(ELEC)=-21768.338 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=99.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.081 E(kin)=46.505 temperature=2.608 | | Etotal =119.202 grad(E)=0.236 E(BOND)=32.398 E(ANGL)=31.124 | | E(DIHE)=10.074 E(IMPR)=30.135 E(VDW )=56.199 E(ELEC)=112.209 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=4.445 | | 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 713091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8439.793 E(kin)=5772.356 temperature=323.671 | | Etotal =-14212.150 grad(E)=27.527 E(BOND)=2019.830 E(ANGL)=1546.623 | | E(DIHE)=2868.908 E(IMPR)=308.642 E(VDW )=813.094 E(ELEC)=-21879.617 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=101.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8395.493 E(kin)=5805.448 temperature=325.526 | | Etotal =-14200.941 grad(E)=27.591 E(BOND)=2037.173 E(ANGL)=1563.336 | | E(DIHE)=2870.599 E(IMPR)=293.338 E(VDW )=856.472 E(ELEC)=-21937.822 | | E(HARM)=0.000 E(CDIH)=10.069 E(NCS )=0.000 E(NOE )=105.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.734 E(kin)=31.914 temperature=1.789 | | Etotal =38.248 grad(E)=0.116 E(BOND)=23.284 E(ANGL)=29.069 | | E(DIHE)=8.528 E(IMPR)=19.141 E(VDW )=25.228 E(ELEC)=31.269 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=9.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8274.931 E(kin)=5821.825 temperature=326.444 | | Etotal =-14096.757 grad(E)=27.733 E(BOND)=2044.365 E(ANGL)=1576.169 | | E(DIHE)=2878.725 E(IMPR)=306.778 E(VDW )=809.132 E(ELEC)=-21824.833 | | E(HARM)=0.000 E(CDIH)=10.963 E(NCS )=0.000 E(NOE )=101.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.684 E(kin)=43.766 temperature=2.454 | | Etotal =124.047 grad(E)=0.227 E(BOND)=30.105 E(ANGL)=31.778 | | E(DIHE)=11.176 E(IMPR)=28.598 E(VDW )=58.636 E(ELEC)=122.895 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=7.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8417.457 E(kin)=5784.232 temperature=324.336 | | Etotal =-14201.689 grad(E)=27.556 E(BOND)=2066.340 E(ANGL)=1594.041 | | E(DIHE)=2862.767 E(IMPR)=303.138 E(VDW )=824.112 E(ELEC)=-21965.081 | | E(HARM)=0.000 E(CDIH)=10.033 E(NCS )=0.000 E(NOE )=102.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8425.463 E(kin)=5794.081 temperature=324.889 | | Etotal =-14219.544 grad(E)=27.544 E(BOND)=2030.946 E(ANGL)=1565.948 | | E(DIHE)=2866.982 E(IMPR)=296.997 E(VDW )=812.906 E(ELEC)=-21910.017 | | E(HARM)=0.000 E(CDIH)=12.650 E(NCS )=0.000 E(NOE )=104.044 | | 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)=12.303 E(kin)=27.471 temperature=1.540 | | Etotal =28.547 grad(E)=0.164 E(BOND)=24.929 E(ANGL)=30.298 | | E(DIHE)=7.825 E(IMPR)=9.987 E(VDW )=19.041 E(ELEC)=28.583 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8312.564 E(kin)=5814.889 temperature=326.056 | | Etotal =-14127.454 grad(E)=27.686 E(BOND)=2041.010 E(ANGL)=1573.614 | | E(DIHE)=2875.789 E(IMPR)=304.333 E(VDW )=810.075 E(ELEC)=-21846.129 | | E(HARM)=0.000 E(CDIH)=11.385 E(NCS )=0.000 E(NOE )=102.469 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.453 E(kin)=42.066 temperature=2.359 | | Etotal =120.712 grad(E)=0.229 E(BOND)=29.476 E(ANGL)=31.724 | | E(DIHE)=11.612 E(IMPR)=25.618 E(VDW )=51.691 E(ELEC)=113.544 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=6.610 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.01042 -0.02397 0.00419 ang. mom. [amu A/ps] : 6721.85035 101372.12277-113110.42854 kin. ener. [Kcal/mol] : 0.25049 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8737.849 E(kin)=5331.402 temperature=298.945 | | Etotal =-14069.252 grad(E)=27.678 E(BOND)=2031.428 E(ANGL)=1642.428 | | E(DIHE)=2862.767 E(IMPR)=422.100 E(VDW )=824.112 E(ELEC)=-21965.081 | | E(HARM)=0.000 E(CDIH)=10.033 E(NCS )=0.000 E(NOE )=102.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9285.684 E(kin)=5380.497 temperature=301.698 | | Etotal =-14666.181 grad(E)=26.524 E(BOND)=1901.504 E(ANGL)=1450.657 | | E(DIHE)=2894.757 E(IMPR)=294.030 E(VDW )=832.261 E(ELEC)=-22146.453 | | E(HARM)=0.000 E(CDIH)=9.017 E(NCS )=0.000 E(NOE )=98.045 | | 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)=-9066.285 E(kin)=5417.612 temperature=303.779 | | Etotal =-14483.896 grad(E)=27.024 E(BOND)=1956.045 E(ANGL)=1534.115 | | E(DIHE)=2867.819 E(IMPR)=303.663 E(VDW )=804.808 E(ELEC)=-22065.669 | | E(HARM)=0.000 E(CDIH)=11.778 E(NCS )=0.000 E(NOE )=103.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.075 E(kin)=44.210 temperature=2.479 | | Etotal =146.530 grad(E)=0.277 E(BOND)=33.902 E(ANGL)=52.034 | | E(DIHE)=9.358 E(IMPR)=28.511 E(VDW )=16.351 E(ELEC)=56.163 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9429.507 E(kin)=5400.396 temperature=302.814 | | Etotal =-14829.903 grad(E)=26.369 E(BOND)=1936.466 E(ANGL)=1419.256 | | E(DIHE)=2874.908 E(IMPR)=310.502 E(VDW )=900.812 E(ELEC)=-22372.415 | | E(HARM)=0.000 E(CDIH)=9.656 E(NCS )=0.000 E(NOE )=90.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9367.187 E(kin)=5368.204 temperature=301.009 | | Etotal =-14735.391 grad(E)=26.636 E(BOND)=1928.481 E(ANGL)=1468.996 | | E(DIHE)=2876.872 E(IMPR)=301.661 E(VDW )=902.850 E(ELEC)=-22324.494 | | E(HARM)=0.000 E(CDIH)=11.661 E(NCS )=0.000 E(NOE )=98.582 | | 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)=40.552 E(kin)=19.217 temperature=1.078 | | Etotal =40.684 grad(E)=0.148 E(BOND)=26.406 E(ANGL)=20.398 | | E(DIHE)=7.862 E(IMPR)=11.755 E(VDW )=16.421 E(ELEC)=46.130 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=4.111 | | 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)=-9216.736 E(kin)=5392.908 temperature=302.394 | | Etotal =-14609.643 grad(E)=26.830 E(BOND)=1942.263 E(ANGL)=1501.555 | | E(DIHE)=2872.346 E(IMPR)=302.662 E(VDW )=853.829 E(ELEC)=-22195.081 | | E(HARM)=0.000 E(CDIH)=11.720 E(NCS )=0.000 E(NOE )=101.063 | | 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 100 steps ----------------------- | E(kin)+E(total)=194.296 E(kin)=42.097 temperature=2.360 | | Etotal =165.455 grad(E)=0.295 E(BOND)=33.365 E(ANGL)=51.205 | | E(DIHE)=9.756 E(IMPR)=21.830 E(VDW )=51.687 E(ELEC)=139.243 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=4.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9560.693 E(kin)=5389.382 temperature=302.196 | | Etotal =-14950.075 grad(E)=26.365 E(BOND)=1873.201 E(ANGL)=1431.404 | | E(DIHE)=2879.476 E(IMPR)=304.240 E(VDW )=973.465 E(ELEC)=-22523.801 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=102.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9488.523 E(kin)=5366.837 temperature=300.932 | | Etotal =-14855.360 grad(E)=26.497 E(BOND)=1906.422 E(ANGL)=1458.366 | | E(DIHE)=2877.278 E(IMPR)=291.121 E(VDW )=918.364 E(ELEC)=-22418.887 | | E(HARM)=0.000 E(CDIH)=13.983 E(NCS )=0.000 E(NOE )=97.993 | | 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)=27.836 E(kin)=28.243 temperature=1.584 | | Etotal =43.062 grad(E)=0.228 E(BOND)=29.233 E(ANGL)=23.038 | | E(DIHE)=7.854 E(IMPR)=11.265 E(VDW )=29.080 E(ELEC)=53.615 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=7.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9307.331 E(kin)=5384.218 temperature=301.907 | | Etotal =-14691.549 grad(E)=26.719 E(BOND)=1930.316 E(ANGL)=1487.159 | | E(DIHE)=2873.990 E(IMPR)=298.815 E(VDW )=875.341 E(ELEC)=-22269.683 | | E(HARM)=0.000 E(CDIH)=12.474 E(NCS )=0.000 E(NOE )=100.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.550 E(kin)=39.980 temperature=2.242 | | Etotal =179.681 grad(E)=0.316 E(BOND)=36.228 E(ANGL)=48.367 | | E(DIHE)=9.457 E(IMPR)=19.738 E(VDW )=54.667 E(ELEC)=158.161 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=6.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9620.065 E(kin)=5326.745 temperature=298.684 | | Etotal =-14946.811 grad(E)=26.786 E(BOND)=1935.545 E(ANGL)=1477.850 | | E(DIHE)=2862.978 E(IMPR)=274.139 E(VDW )=980.374 E(ELEC)=-22587.395 | | E(HARM)=0.000 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=98.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9561.084 E(kin)=5356.950 temperature=300.378 | | Etotal =-14918.035 grad(E)=26.448 E(BOND)=1907.454 E(ANGL)=1463.097 | | E(DIHE)=2871.763 E(IMPR)=295.479 E(VDW )=931.321 E(ELEC)=-22502.203 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=102.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.550 E(kin)=38.207 temperature=2.142 | | Etotal =51.239 grad(E)=0.301 E(BOND)=31.487 E(ANGL)=34.002 | | E(DIHE)=5.263 E(IMPR)=13.959 E(VDW )=26.970 E(ELEC)=50.876 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=6.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9370.770 E(kin)=5377.401 temperature=301.524 | | Etotal =-14748.170 grad(E)=26.651 E(BOND)=1924.601 E(ANGL)=1481.143 | | E(DIHE)=2873.433 E(IMPR)=297.981 E(VDW )=889.336 E(ELEC)=-22327.813 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=100.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.944 E(kin)=41.269 temperature=2.314 | | Etotal =185.710 grad(E)=0.334 E(BOND)=36.472 E(ANGL)=46.391 | | E(DIHE)=8.656 E(IMPR)=18.520 E(VDW )=54.870 E(ELEC)=171.888 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=6.368 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.02410 0.00700 0.00504 ang. mom. [amu A/ps] :-173928.73210 -67809.43976-159084.04186 kin. ener. [Kcal/mol] : 0.23426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9987.914 E(kin)=4854.364 temperature=272.196 | | Etotal =-14842.278 grad(E)=27.005 E(BOND)=1906.399 E(ANGL)=1523.087 | | E(DIHE)=2862.978 E(IMPR)=362.582 E(VDW )=980.374 E(ELEC)=-22587.395 | | E(HARM)=0.000 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=98.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10438.087 E(kin)=4939.931 temperature=276.994 | | Etotal =-15378.018 grad(E)=26.010 E(BOND)=1802.257 E(ANGL)=1343.015 | | E(DIHE)=2875.305 E(IMPR)=275.911 E(VDW )=944.760 E(ELEC)=-22735.109 | | E(HARM)=0.000 E(CDIH)=17.015 E(NCS )=0.000 E(NOE )=98.828 | | 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)=-10244.023 E(kin)=4960.596 temperature=278.153 | | Etotal =-15204.620 grad(E)=26.194 E(BOND)=1853.984 E(ANGL)=1383.225 | | E(DIHE)=2880.679 E(IMPR)=289.390 E(VDW )=920.217 E(ELEC)=-22642.473 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=98.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.228 E(kin)=39.843 temperature=2.234 | | Etotal =114.348 grad(E)=0.208 E(BOND)=25.513 E(ANGL)=45.079 | | E(DIHE)=5.257 E(IMPR)=16.973 E(VDW )=19.033 E(ELEC)=57.687 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=5.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10538.381 E(kin)=4944.870 temperature=277.271 | | Etotal =-15483.252 grad(E)=25.531 E(BOND)=1824.615 E(ANGL)=1313.004 | | E(DIHE)=2868.122 E(IMPR)=280.633 E(VDW )=937.033 E(ELEC)=-22812.988 | | E(HARM)=0.000 E(CDIH)=11.479 E(NCS )=0.000 E(NOE )=94.849 | | 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)=-10488.328 E(kin)=4916.212 temperature=275.664 | | Etotal =-15404.540 grad(E)=25.851 E(BOND)=1824.718 E(ANGL)=1344.917 | | E(DIHE)=2869.549 E(IMPR)=266.906 E(VDW )=933.432 E(ELEC)=-22751.558 | | E(HARM)=0.000 E(CDIH)=12.737 E(NCS )=0.000 E(NOE )=94.760 | | 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)=20.071 E(kin)=21.055 temperature=1.181 | | Etotal =29.523 grad(E)=0.127 E(BOND)=23.601 E(ANGL)=20.998 | | E(DIHE)=4.845 E(IMPR)=11.922 E(VDW )=18.882 E(ELEC)=32.608 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=5.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10366.176 E(kin)=4938.404 temperature=276.909 | | Etotal =-15304.580 grad(E)=26.022 E(BOND)=1839.351 E(ANGL)=1364.071 | | E(DIHE)=2875.114 E(IMPR)=278.148 E(VDW )=926.824 E(ELEC)=-22697.016 | | E(HARM)=0.000 E(CDIH)=12.194 E(NCS )=0.000 E(NOE )=96.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.952 E(kin)=38.831 temperature=2.177 | | Etotal =130.252 grad(E)=0.243 E(BOND)=28.602 E(ANGL)=40.043 | | E(DIHE)=7.518 E(IMPR)=18.480 E(VDW )=20.076 E(ELEC)=71.905 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=5.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10693.020 E(kin)=4890.510 temperature=274.223 | | Etotal =-15583.530 grad(E)=25.563 E(BOND)=1829.574 E(ANGL)=1351.339 | | E(DIHE)=2876.244 E(IMPR)=246.040 E(VDW )=1104.727 E(ELEC)=-23100.767 | | E(HARM)=0.000 E(CDIH)=11.589 E(NCS )=0.000 E(NOE )=97.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10613.254 E(kin)=4922.522 temperature=276.018 | | Etotal =-15535.776 grad(E)=25.685 E(BOND)=1826.023 E(ANGL)=1342.176 | | E(DIHE)=2877.003 E(IMPR)=271.521 E(VDW )=1047.110 E(ELEC)=-23005.547 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=95.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.867 E(kin)=34.427 temperature=1.930 | | Etotal =73.410 grad(E)=0.183 E(BOND)=25.830 E(ANGL)=21.604 | | E(DIHE)=5.872 E(IMPR)=12.304 E(VDW )=49.121 E(ELEC)=116.476 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10448.535 E(kin)=4933.110 temperature=276.612 | | Etotal =-15381.645 grad(E)=25.910 E(BOND)=1834.908 E(ANGL)=1356.773 | | E(DIHE)=2875.744 E(IMPR)=275.939 E(VDW )=966.920 E(ELEC)=-22799.859 | | E(HARM)=0.000 E(CDIH)=11.532 E(NCS )=0.000 E(NOE )=96.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.498 E(kin)=38.162 temperature=2.140 | | Etotal =158.066 grad(E)=0.275 E(BOND)=28.412 E(ANGL)=36.483 | | E(DIHE)=7.069 E(IMPR)=16.967 E(VDW )=65.485 E(ELEC)=170.654 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=5.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10678.491 E(kin)=4845.566 temperature=271.703 | | Etotal =-15524.056 grad(E)=25.847 E(BOND)=1843.188 E(ANGL)=1366.006 | | E(DIHE)=2871.870 E(IMPR)=275.505 E(VDW )=1039.231 E(ELEC)=-23037.891 | | E(HARM)=0.000 E(CDIH)=9.492 E(NCS )=0.000 E(NOE )=108.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10690.101 E(kin)=4902.174 temperature=274.877 | | Etotal =-15592.275 grad(E)=25.564 E(BOND)=1811.569 E(ANGL)=1339.229 | | E(DIHE)=2862.847 E(IMPR)=276.778 E(VDW )=1093.041 E(ELEC)=-23087.875 | | E(HARM)=0.000 E(CDIH)=11.619 E(NCS )=0.000 E(NOE )=100.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.161 E(kin)=30.821 temperature=1.728 | | Etotal =31.603 grad(E)=0.182 E(BOND)=24.828 E(ANGL)=23.483 | | E(DIHE)=5.414 E(IMPR)=11.654 E(VDW )=30.178 E(ELEC)=25.522 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=5.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10508.927 E(kin)=4925.376 temperature=276.178 | | Etotal =-15434.303 grad(E)=25.824 E(BOND)=1829.073 E(ANGL)=1352.387 | | E(DIHE)=2872.520 E(IMPR)=276.149 E(VDW )=998.450 E(ELEC)=-22871.863 | | E(HARM)=0.000 E(CDIH)=11.554 E(NCS )=0.000 E(NOE )=97.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.890 E(kin)=38.848 temperature=2.178 | | Etotal =165.248 grad(E)=0.296 E(BOND)=29.355 E(ANGL)=34.552 | | E(DIHE)=8.717 E(IMPR)=15.811 E(VDW )=80.165 E(ELEC)=193.800 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=5.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.01340 0.01187 0.01155 ang. mom. [amu A/ps] : 151932.12975 191821.86055 16347.58325 kin. ener. [Kcal/mol] : 0.16223 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10910.990 E(kin)=4512.355 temperature=253.019 | | Etotal =-15423.345 grad(E)=26.226 E(BOND)=1814.740 E(ANGL)=1408.393 | | E(DIHE)=2871.870 E(IMPR)=362.277 E(VDW )=1039.231 E(ELEC)=-23037.891 | | E(HARM)=0.000 E(CDIH)=9.492 E(NCS )=0.000 E(NOE )=108.543 | | 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 729314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11499.505 E(kin)=4510.600 temperature=252.921 | | Etotal =-16010.105 grad(E)=24.886 E(BOND)=1706.871 E(ANGL)=1236.554 | | E(DIHE)=2878.809 E(IMPR)=269.729 E(VDW )=1088.171 E(ELEC)=-23296.927 | | E(HARM)=0.000 E(CDIH)=12.160 E(NCS )=0.000 E(NOE )=94.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11285.191 E(kin)=4529.981 temperature=254.007 | | Etotal =-15815.172 grad(E)=25.257 E(BOND)=1751.346 E(ANGL)=1301.272 | | E(DIHE)=2874.986 E(IMPR)=282.830 E(VDW )=1002.976 E(ELEC)=-23137.091 | | E(HARM)=0.000 E(CDIH)=9.913 E(NCS )=0.000 E(NOE )=98.596 | | 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 50 steps ----------------------- | E(kin)+E(total)=174.115 E(kin)=41.780 temperature=2.343 | | Etotal =142.759 grad(E)=0.296 E(BOND)=29.732 E(ANGL)=38.779 | | E(DIHE)=8.760 E(IMPR)=17.813 E(VDW )=39.270 E(ELEC)=87.888 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=8.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11634.400 E(kin)=4507.202 temperature=252.730 | | Etotal =-16141.602 grad(E)=24.773 E(BOND)=1699.562 E(ANGL)=1230.342 | | E(DIHE)=2859.217 E(IMPR)=277.069 E(VDW )=1060.338 E(ELEC)=-23375.466 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=96.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11601.004 E(kin)=4475.208 temperature=250.936 | | Etotal =-16076.212 grad(E)=24.857 E(BOND)=1725.630 E(ANGL)=1267.817 | | E(DIHE)=2873.686 E(IMPR)=260.466 E(VDW )=1074.168 E(ELEC)=-23387.337 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=99.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.829 E(kin)=27.816 temperature=1.560 | | Etotal =40.647 grad(E)=0.132 E(BOND)=22.483 E(ANGL)=20.196 | | E(DIHE)=7.021 E(IMPR)=10.912 E(VDW )=13.578 E(ELEC)=40.522 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=5.360 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11443.097 E(kin)=4502.594 temperature=252.472 | | Etotal =-15945.692 grad(E)=25.057 E(BOND)=1738.488 E(ANGL)=1284.544 | | E(DIHE)=2874.336 E(IMPR)=271.648 E(VDW )=1038.572 E(ELEC)=-23262.214 | | E(HARM)=0.000 E(CDIH)=9.640 E(NCS )=0.000 E(NOE )=99.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.615 E(kin)=44.829 temperature=2.514 | | Etotal =167.486 grad(E)=0.304 E(BOND)=29.327 E(ANGL)=35.152 | | E(DIHE)=7.965 E(IMPR)=18.526 E(VDW )=46.156 E(ELEC)=142.615 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=7.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11710.777 E(kin)=4452.793 temperature=249.679 | | Etotal =-16163.569 grad(E)=24.893 E(BOND)=1678.745 E(ANGL)=1238.502 | | E(DIHE)=2880.668 E(IMPR)=258.088 E(VDW )=1058.446 E(ELEC)=-23380.813 | | E(HARM)=0.000 E(CDIH)=13.524 E(NCS )=0.000 E(NOE )=89.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11672.899 E(kin)=4466.818 temperature=250.466 | | Etotal =-16139.716 grad(E)=24.773 E(BOND)=1717.732 E(ANGL)=1259.182 | | E(DIHE)=2871.824 E(IMPR)=253.876 E(VDW )=1069.736 E(ELEC)=-23417.948 | | E(HARM)=0.000 E(CDIH)=12.071 E(NCS )=0.000 E(NOE )=93.811 | | 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)=29.188 E(kin)=27.098 temperature=1.519 | | Etotal =39.097 grad(E)=0.121 E(BOND)=21.937 E(ANGL)=25.099 | | E(DIHE)=8.085 E(IMPR)=9.330 E(VDW )=17.371 E(ELEC)=35.609 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=8.123 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11519.698 E(kin)=4490.669 temperature=251.803 | | Etotal =-16010.367 grad(E)=24.962 E(BOND)=1731.569 E(ANGL)=1276.090 | | E(DIHE)=2873.498 E(IMPR)=265.724 E(VDW )=1048.960 E(ELEC)=-23314.125 | | E(HARM)=0.000 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=97.466 | | 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 150 steps ----------------------- | E(kin)+E(total)=198.464 E(kin)=43.232 temperature=2.424 | | Etotal =166.061 grad(E)=0.291 E(BOND)=28.802 E(ANGL)=34.303 | | E(DIHE)=8.092 E(IMPR)=18.111 E(VDW )=41.673 E(ELEC)=139.182 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=8.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11768.918 E(kin)=4494.874 temperature=252.039 | | Etotal =-16263.792 grad(E)=24.711 E(BOND)=1666.476 E(ANGL)=1318.089 | | E(DIHE)=2884.459 E(IMPR)=254.644 E(VDW )=1007.415 E(ELEC)=-23495.695 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=93.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11722.920 E(kin)=4466.800 temperature=250.465 | | Etotal =-16189.720 grad(E)=24.702 E(BOND)=1709.018 E(ANGL)=1245.097 | | E(DIHE)=2887.539 E(IMPR)=253.576 E(VDW )=1029.105 E(ELEC)=-23421.451 | | E(HARM)=0.000 E(CDIH)=10.537 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)=18.250 E(kin)=24.930 temperature=1.398 | | Etotal =34.950 grad(E)=0.146 E(BOND)=24.411 E(ANGL)=29.131 | | E(DIHE)=5.211 E(IMPR)=9.721 E(VDW )=19.963 E(ELEC)=41.294 | | E(HARM)=0.000 E(CDIH)=1.771 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11570.503 E(kin)=4484.702 temperature=251.469 | | Etotal =-16055.205 grad(E)=24.897 E(BOND)=1725.931 E(ANGL)=1268.342 | | E(DIHE)=2877.008 E(IMPR)=262.687 E(VDW )=1043.996 E(ELEC)=-23340.957 | | E(HARM)=0.000 E(CDIH)=10.472 E(NCS )=0.000 E(NOE )=97.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.307 E(kin)=40.791 temperature=2.287 | | Etotal =164.375 grad(E)=0.286 E(BOND)=29.436 E(ANGL)=35.704 | | E(DIHE)=9.637 E(IMPR)=17.243 E(VDW )=38.419 E(ELEC)=130.824 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=7.758 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.00345 0.00468 0.00374 ang. mom. [amu A/ps] :-133409.27701 233614.39418-183462.69560 kin. ener. [Kcal/mol] : 0.01709 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12154.018 E(kin)=4008.900 temperature=224.789 | | Etotal =-16162.918 grad(E)=25.301 E(BOND)=1642.109 E(ANGL)=1360.834 | | E(DIHE)=2884.459 E(IMPR)=337.140 E(VDW )=1007.415 E(ELEC)=-23495.695 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=93.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12572.067 E(kin)=4078.907 temperature=228.715 | | Etotal =-16650.974 grad(E)=23.901 E(BOND)=1610.385 E(ANGL)=1146.690 | | E(DIHE)=2895.573 E(IMPR)=236.069 E(VDW )=1131.796 E(ELEC)=-23778.925 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=98.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12441.608 E(kin)=4064.666 temperature=227.916 | | Etotal =-16506.274 grad(E)=24.235 E(BOND)=1617.610 E(ANGL)=1192.496 | | E(DIHE)=2891.810 E(IMPR)=262.305 E(VDW )=1013.535 E(ELEC)=-23587.076 | | E(HARM)=0.000 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=93.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.928 E(kin)=47.577 temperature=2.668 | | Etotal =94.377 grad(E)=0.342 E(BOND)=27.711 E(ANGL)=44.360 | | E(DIHE)=6.401 E(IMPR)=17.111 E(VDW )=55.929 E(ELEC)=74.269 | | E(HARM)=0.000 E(CDIH)=2.104 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 | ------------------------------------------------------------------------------- NBONDS: found 739416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12752.889 E(kin)=4027.037 temperature=225.806 | | Etotal =-16779.927 grad(E)=23.338 E(BOND)=1633.148 E(ANGL)=1155.668 | | E(DIHE)=2878.730 E(IMPR)=244.223 E(VDW )=1224.373 E(ELEC)=-24017.878 | | E(HARM)=0.000 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=93.060 | | 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)=-12696.595 E(kin)=4032.688 temperature=226.123 | | Etotal =-16729.283 grad(E)=23.841 E(BOND)=1610.585 E(ANGL)=1156.940 | | E(DIHE)=2887.381 E(IMPR)=247.751 E(VDW )=1208.700 E(ELEC)=-23945.902 | | E(HARM)=0.000 E(CDIH)=11.588 E(NCS )=0.000 E(NOE )=93.674 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.909 E(kin)=25.781 temperature=1.446 | | Etotal =39.442 grad(E)=0.263 E(BOND)=22.296 E(ANGL)=24.449 | | E(DIHE)=8.170 E(IMPR)=8.299 E(VDW )=28.977 E(ELEC)=52.748 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=4.203 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12569.102 E(kin)=4048.677 temperature=227.020 | | Etotal =-16617.778 grad(E)=24.038 E(BOND)=1614.097 E(ANGL)=1174.718 | | E(DIHE)=2889.596 E(IMPR)=255.028 E(VDW )=1111.117 E(ELEC)=-23766.489 | | E(HARM)=0.000 E(CDIH)=10.323 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.442 E(kin)=41.470 temperature=2.325 | | Etotal =132.908 grad(E)=0.363 E(BOND)=25.394 E(ANGL)=39.985 | | E(DIHE)=7.666 E(IMPR)=15.290 E(VDW )=107.267 E(ELEC)=190.626 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12913.267 E(kin)=4034.662 temperature=226.234 | | Etotal =-16947.929 grad(E)=23.180 E(BOND)=1614.158 E(ANGL)=1104.479 | | E(DIHE)=2883.957 E(IMPR)=234.000 E(VDW )=1200.563 E(ELEC)=-24078.810 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=87.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12853.926 E(kin)=4032.771 temperature=226.128 | | Etotal =-16886.696 grad(E)=23.588 E(BOND)=1597.972 E(ANGL)=1135.688 | | E(DIHE)=2877.025 E(IMPR)=245.128 E(VDW )=1202.761 E(ELEC)=-24053.459 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=98.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.504 E(kin)=26.588 temperature=1.491 | | Etotal =53.682 grad(E)=0.229 E(BOND)=22.439 E(ANGL)=31.981 | | E(DIHE)=5.164 E(IMPR)=6.917 E(VDW )=16.053 E(ELEC)=22.631 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=7.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12664.043 E(kin)=4043.375 temperature=226.722 | | Etotal =-16707.418 grad(E)=23.888 E(BOND)=1608.722 E(ANGL)=1161.708 | | E(DIHE)=2885.405 E(IMPR)=251.728 E(VDW )=1141.665 E(ELEC)=-23862.146 | | E(HARM)=0.000 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=95.315 | | 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)=188.826 E(kin)=37.926 temperature=2.127 | | Etotal =169.728 grad(E)=0.388 E(BOND)=25.603 E(ANGL)=41.777 | | E(DIHE)=9.120 E(IMPR)=13.914 E(VDW )=98.097 E(ELEC)=206.632 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=6.213 | | 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 744176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12913.501 E(kin)=4000.409 temperature=224.313 | | Etotal =-16913.910 grad(E)=23.569 E(BOND)=1612.660 E(ANGL)=1130.635 | | E(DIHE)=2885.232 E(IMPR)=248.225 E(VDW )=1171.791 E(ELEC)=-24059.747 | | E(HARM)=0.000 E(CDIH)=9.419 E(NCS )=0.000 E(NOE )=87.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12880.568 E(kin)=4012.576 temperature=224.995 | | Etotal =-16893.144 grad(E)=23.588 E(BOND)=1599.260 E(ANGL)=1120.286 | | E(DIHE)=2894.825 E(IMPR)=242.492 E(VDW )=1229.221 E(ELEC)=-24081.543 | | E(HARM)=0.000 E(CDIH)=9.049 E(NCS )=0.000 E(NOE )=93.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.100 E(kin)=26.683 temperature=1.496 | | Etotal =33.579 grad(E)=0.225 E(BOND)=23.585 E(ANGL)=22.551 | | E(DIHE)=5.196 E(IMPR)=11.919 E(VDW )=27.513 E(ELEC)=45.331 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12718.174 E(kin)=4035.675 temperature=226.290 | | Etotal =-16753.849 grad(E)=23.813 E(BOND)=1606.356 E(ANGL)=1151.353 | | E(DIHE)=2887.760 E(IMPR)=249.419 E(VDW )=1163.554 E(ELEC)=-23916.995 | | E(HARM)=0.000 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=94.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.823 E(kin)=37.876 temperature=2.124 | | Etotal =168.390 grad(E)=0.377 E(BOND)=25.446 E(ANGL)=41.927 | | E(DIHE)=9.261 E(IMPR)=14.025 E(VDW )=94.042 E(ELEC)=203.867 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=5.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.00558 -0.00994 -0.01688 ang. mom. [amu A/ps] : 12327.63333 285807.21414 120131.78508 kin. ener. [Kcal/mol] : 0.14827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13401.620 E(kin)=3480.850 temperature=195.180 | | Etotal =-16882.469 grad(E)=23.686 E(BOND)=1588.544 E(ANGL)=1168.179 | | E(DIHE)=2885.232 E(IMPR)=266.238 E(VDW )=1171.791 E(ELEC)=-24059.747 | | E(HARM)=0.000 E(CDIH)=9.419 E(NCS )=0.000 E(NOE )=87.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13736.215 E(kin)=3621.765 temperature=203.082 | | Etotal =-17357.980 grad(E)=22.507 E(BOND)=1546.307 E(ANGL)=1004.147 | | E(DIHE)=2880.807 E(IMPR)=213.952 E(VDW )=1211.367 E(ELEC)=-24334.653 | | E(HARM)=0.000 E(CDIH)=10.083 E(NCS )=0.000 E(NOE )=110.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13584.005 E(kin)=3610.046 temperature=202.424 | | Etotal =-17194.051 grad(E)=22.915 E(BOND)=1532.115 E(ANGL)=1060.414 | | E(DIHE)=2886.472 E(IMPR)=237.854 E(VDW )=1164.276 E(ELEC)=-24178.601 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=94.021 | | 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 50 steps ----------------------- | E(kin)+E(total)=114.284 E(kin)=32.815 temperature=1.840 | | Etotal =110.262 grad(E)=0.296 E(BOND)=33.543 E(ANGL)=30.912 | | E(DIHE)=5.109 E(IMPR)=14.720 E(VDW )=23.428 E(ELEC)=63.263 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=7.048 | | 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 748357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13831.979 E(kin)=3614.826 temperature=202.692 | | Etotal =-17446.806 grad(E)=22.071 E(BOND)=1539.961 E(ANGL)=1013.076 | | E(DIHE)=2867.835 E(IMPR)=225.560 E(VDW )=1263.506 E(ELEC)=-24448.103 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=84.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13804.944 E(kin)=3577.874 temperature=200.620 | | Etotal =-17382.817 grad(E)=22.547 E(BOND)=1511.847 E(ANGL)=1035.426 | | E(DIHE)=2872.834 E(IMPR)=230.249 E(VDW )=1249.578 E(ELEC)=-24387.199 | | E(HARM)=0.000 E(CDIH)=9.258 E(NCS )=0.000 E(NOE )=95.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.195 E(kin)=23.243 temperature=1.303 | | Etotal =29.289 grad(E)=0.229 E(BOND)=27.732 E(ANGL)=21.847 | | E(DIHE)=4.028 E(IMPR)=7.353 E(VDW )=11.399 E(ELEC)=32.818 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=6.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13694.474 E(kin)=3593.960 temperature=201.522 | | Etotal =-17288.434 grad(E)=22.731 E(BOND)=1521.981 E(ANGL)=1047.920 | | E(DIHE)=2879.653 E(IMPR)=234.051 E(VDW )=1206.927 E(ELEC)=-24282.900 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=94.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.120 E(kin)=32.670 temperature=1.832 | | Etotal =124.161 grad(E)=0.322 E(BOND)=32.400 E(ANGL)=29.538 | | E(DIHE)=8.226 E(IMPR)=12.241 E(VDW )=46.460 E(ELEC)=115.836 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=6.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13930.877 E(kin)=3547.023 temperature=198.891 | | Etotal =-17477.900 grad(E)=22.600 E(BOND)=1524.148 E(ANGL)=1012.377 | | E(DIHE)=2879.616 E(IMPR)=241.930 E(VDW )=1291.159 E(ELEC)=-24533.906 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=99.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13894.667 E(kin)=3578.131 temperature=200.635 | | Etotal =-17472.798 grad(E)=22.442 E(BOND)=1505.451 E(ANGL)=1019.540 | | E(DIHE)=2878.906 E(IMPR)=217.535 E(VDW )=1286.225 E(ELEC)=-24483.343 | | E(HARM)=0.000 E(CDIH)=9.656 E(NCS )=0.000 E(NOE )=93.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.559 E(kin)=24.296 temperature=1.362 | | Etotal =35.199 grad(E)=0.194 E(BOND)=30.134 E(ANGL)=20.568 | | E(DIHE)=6.375 E(IMPR)=13.873 E(VDW )=18.896 E(ELEC)=26.869 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=6.094 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13761.205 E(kin)=3588.684 temperature=201.227 | | Etotal =-17349.889 grad(E)=22.635 E(BOND)=1516.471 E(ANGL)=1038.460 | | E(DIHE)=2879.404 E(IMPR)=228.546 E(VDW )=1233.360 E(ELEC)=-24349.715 | | E(HARM)=0.000 E(CDIH)=9.438 E(NCS )=0.000 E(NOE )=94.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.248 E(kin)=31.048 temperature=1.741 | | Etotal =135.069 grad(E)=0.317 E(BOND)=32.608 E(ANGL)=30.028 | | E(DIHE)=7.667 E(IMPR)=14.989 E(VDW )=54.364 E(ELEC)=134.589 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14022.817 E(kin)=3562.342 temperature=199.750 | | Etotal =-17585.159 grad(E)=22.272 E(BOND)=1531.438 E(ANGL)=1016.690 | | E(DIHE)=2881.429 E(IMPR)=228.395 E(VDW )=1270.427 E(ELEC)=-24608.281 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=86.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13970.521 E(kin)=3578.470 temperature=200.654 | | Etotal =-17548.991 grad(E)=22.325 E(BOND)=1498.810 E(ANGL)=1021.918 | | E(DIHE)=2878.430 E(IMPR)=216.202 E(VDW )=1291.969 E(ELEC)=-24556.548 | | E(HARM)=0.000 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=91.677 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.580 E(kin)=21.824 temperature=1.224 | | Etotal =37.494 grad(E)=0.165 E(BOND)=37.893 E(ANGL)=18.586 | | E(DIHE)=3.029 E(IMPR)=8.140 E(VDW )=17.239 E(ELEC)=29.391 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=6.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13813.534 E(kin)=3586.130 temperature=201.083 | | Etotal =-17399.664 grad(E)=22.557 E(BOND)=1512.056 E(ANGL)=1034.324 | | E(DIHE)=2879.161 E(IMPR)=225.460 E(VDW )=1248.012 E(ELEC)=-24401.423 | | E(HARM)=0.000 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=93.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.898 E(kin)=29.353 temperature=1.646 | | Etotal =146.516 grad(E)=0.316 E(BOND)=34.856 E(ANGL)=28.530 | | E(DIHE)=6.823 E(IMPR)=14.616 E(VDW )=54.175 E(ELEC)=147.726 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=6.724 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.01088 -0.00607 0.01283 ang. mom. [amu A/ps] : 11271.75016-159861.61319 41699.82452 kin. ener. [Kcal/mol] : 0.11436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14419.603 E(kin)=3145.424 temperature=176.372 | | Etotal =-17565.028 grad(E)=22.325 E(BOND)=1509.450 E(ANGL)=1049.882 | | E(DIHE)=2881.429 E(IMPR)=237.322 E(VDW )=1270.427 E(ELEC)=-24608.281 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=86.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14847.555 E(kin)=3131.852 temperature=175.611 | | Etotal =-17979.406 grad(E)=21.291 E(BOND)=1451.489 E(ANGL)=958.209 | | E(DIHE)=2850.707 E(IMPR)=216.712 E(VDW )=1304.387 E(ELEC)=-24865.874 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=96.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14660.620 E(kin)=3172.871 temperature=177.911 | | Etotal =-17833.491 grad(E)=21.496 E(BOND)=1442.788 E(ANGL)=966.151 | | E(DIHE)=2864.917 E(IMPR)=209.021 E(VDW )=1287.374 E(ELEC)=-24705.749 | | E(HARM)=0.000 E(CDIH)=9.227 E(NCS )=0.000 E(NOE )=92.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.011 E(kin)=25.320 temperature=1.420 | | Etotal =116.513 grad(E)=0.331 E(BOND)=30.898 E(ANGL)=34.949 | | E(DIHE)=9.564 E(IMPR)=8.533 E(VDW )=22.717 E(ELEC)=94.874 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=5.815 | | 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 756140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14917.608 E(kin)=3144.014 temperature=176.293 | | Etotal =-18061.622 grad(E)=20.932 E(BOND)=1457.844 E(ANGL)=903.312 | | E(DIHE)=2852.065 E(IMPR)=210.087 E(VDW )=1406.992 E(ELEC)=-24982.317 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=85.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14908.943 E(kin)=3129.136 temperature=175.459 | | Etotal =-18038.079 grad(E)=21.119 E(BOND)=1422.423 E(ANGL)=922.215 | | E(DIHE)=2855.573 E(IMPR)=203.075 E(VDW )=1381.158 E(ELEC)=-24921.640 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=90.112 | | 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)=20.877 E(kin)=20.122 temperature=1.128 | | Etotal =19.805 grad(E)=0.180 E(BOND)=36.727 E(ANGL)=23.011 | | E(DIHE)=7.946 E(IMPR)=5.877 E(VDW )=31.540 E(ELEC)=46.059 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=6.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14784.782 E(kin)=3151.004 temperature=176.685 | | Etotal =-17935.785 grad(E)=21.307 E(BOND)=1432.605 E(ANGL)=944.183 | | E(DIHE)=2860.245 E(IMPR)=206.048 E(VDW )=1334.266 E(ELEC)=-24813.694 | | E(HARM)=0.000 E(CDIH)=9.116 E(NCS )=0.000 E(NOE )=91.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.536 E(kin)=31.642 temperature=1.774 | | Etotal =132.090 grad(E)=0.326 E(BOND)=35.432 E(ANGL)=36.852 | | E(DIHE)=9.956 E(IMPR)=7.907 E(VDW )=54.353 E(ELEC)=131.200 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=6.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15012.450 E(kin)=3151.689 temperature=176.723 | | Etotal =-18164.139 grad(E)=21.125 E(BOND)=1441.947 E(ANGL)=904.529 | | E(DIHE)=2852.591 E(IMPR)=202.829 E(VDW )=1443.797 E(ELEC)=-25122.492 | | E(HARM)=0.000 E(CDIH)=9.301 E(NCS )=0.000 E(NOE )=103.360 | | 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)=-14960.932 E(kin)=3133.751 temperature=175.717 | | Etotal =-18094.683 grad(E)=21.051 E(BOND)=1421.568 E(ANGL)=922.380 | | E(DIHE)=2850.705 E(IMPR)=200.657 E(VDW )=1424.326 E(ELEC)=-25018.400 | | E(HARM)=0.000 E(CDIH)=8.421 E(NCS )=0.000 E(NOE )=95.661 | | 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)=25.768 E(kin)=13.782 temperature=0.773 | | Etotal =31.990 grad(E)=0.118 E(BOND)=34.058 E(ANGL)=17.473 | | E(DIHE)=5.669 E(IMPR)=7.056 E(VDW )=24.059 E(ELEC)=62.727 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=4.212 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14843.498 E(kin)=3145.253 temperature=176.362 | | Etotal =-17988.751 grad(E)=21.222 E(BOND)=1428.926 E(ANGL)=936.915 | | E(DIHE)=2857.065 E(IMPR)=204.251 E(VDW )=1364.286 E(ELEC)=-24881.930 | | E(HARM)=0.000 E(CDIH)=8.885 E(NCS )=0.000 E(NOE )=92.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.103 E(kin)=28.230 temperature=1.583 | | Etotal =132.604 grad(E)=0.301 E(BOND)=35.365 E(ANGL)=33.358 | | E(DIHE)=9.850 E(IMPR)=8.045 E(VDW )=62.967 E(ELEC)=148.658 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=6.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15071.512 E(kin)=3082.004 temperature=172.816 | | Etotal =-18153.515 grad(E)=20.932 E(BOND)=1441.943 E(ANGL)=914.805 | | E(DIHE)=2860.712 E(IMPR)=207.746 E(VDW )=1415.705 E(ELEC)=-25101.216 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=97.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15054.549 E(kin)=3126.138 temperature=175.290 | | Etotal =-18180.688 grad(E)=20.887 E(BOND)=1411.521 E(ANGL)=911.434 | | E(DIHE)=2857.464 E(IMPR)=200.022 E(VDW )=1419.722 E(ELEC)=-25085.978 | | E(HARM)=0.000 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=95.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.515 E(kin)=16.694 temperature=0.936 | | Etotal =17.613 grad(E)=0.102 E(BOND)=26.466 E(ANGL)=11.074 | | E(DIHE)=5.479 E(IMPR)=8.318 E(VDW )=11.252 E(ELEC)=29.667 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=5.313 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14896.261 E(kin)=3140.474 temperature=176.094 | | Etotal =-18036.735 grad(E)=21.138 E(BOND)=1424.575 E(ANGL)=930.545 | | E(DIHE)=2857.164 E(IMPR)=203.194 E(VDW )=1378.145 E(ELEC)=-24932.942 | | E(HARM)=0.000 E(CDIH)=9.036 E(NCS )=0.000 E(NOE )=93.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.777 E(kin)=27.127 temperature=1.521 | | Etotal =142.031 grad(E)=0.302 E(BOND)=34.204 E(ANGL)=31.416 | | E(DIHE)=8.961 E(IMPR)=8.318 E(VDW )=59.846 E(ELEC)=156.848 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=5.988 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.00333 -0.02007 -0.01361 ang. mom. [amu A/ps] : 34425.88089 40402.59641 12396.53159 kin. ener. [Kcal/mol] : 0.21418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15417.759 E(kin)=2708.347 temperature=151.864 | | Etotal =-18126.106 grad(E)=21.055 E(BOND)=1430.953 E(ANGL)=944.995 | | E(DIHE)=2860.712 E(IMPR)=215.955 E(VDW )=1415.705 E(ELEC)=-25101.216 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=97.211 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15928.223 E(kin)=2691.168 temperature=150.901 | | Etotal =-18619.391 grad(E)=19.711 E(BOND)=1342.359 E(ANGL)=823.884 | | E(DIHE)=2853.023 E(IMPR)=189.397 E(VDW )=1407.782 E(ELEC)=-25340.521 | | E(HARM)=0.000 E(CDIH)=9.828 E(NCS )=0.000 E(NOE )=94.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15743.476 E(kin)=2736.926 temperature=153.466 | | Etotal =-18480.402 grad(E)=19.901 E(BOND)=1352.333 E(ANGL)=841.595 | | E(DIHE)=2861.547 E(IMPR)=190.061 E(VDW )=1428.801 E(ELEC)=-25262.128 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=96.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.917 E(kin)=38.429 temperature=2.155 | | Etotal =117.076 grad(E)=0.321 E(BOND)=23.465 E(ANGL)=33.660 | | E(DIHE)=5.763 E(IMPR)=9.866 E(VDW )=28.588 E(ELEC)=90.322 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=2.773 | | 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 759166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15974.808 E(kin)=2689.686 temperature=150.817 | | Etotal =-18664.494 grad(E)=19.424 E(BOND)=1344.732 E(ANGL)=804.434 | | E(DIHE)=2866.321 E(IMPR)=170.587 E(VDW )=1480.438 E(ELEC)=-25431.654 | | E(HARM)=0.000 E(CDIH)=11.023 E(NCS )=0.000 E(NOE )=89.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15962.639 E(kin)=2680.381 temperature=150.296 | | Etotal =-18643.020 grad(E)=19.520 E(BOND)=1334.721 E(ANGL)=819.006 | | E(DIHE)=2862.644 E(IMPR)=171.833 E(VDW )=1468.486 E(ELEC)=-25403.193 | | E(HARM)=0.000 E(CDIH)=9.723 E(NCS )=0.000 E(NOE )=93.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.315 E(kin)=15.631 temperature=0.876 | | Etotal =15.331 grad(E)=0.113 E(BOND)=25.930 E(ANGL)=10.310 | | E(DIHE)=4.890 E(IMPR)=6.649 E(VDW )=37.450 E(ELEC)=48.129 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=3.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15853.058 E(kin)=2708.653 temperature=151.881 | | Etotal =-18561.711 grad(E)=19.710 E(BOND)=1343.527 E(ANGL)=830.300 | | E(DIHE)=2862.096 E(IMPR)=180.947 E(VDW )=1448.643 E(ELEC)=-25332.660 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=95.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.689 E(kin)=40.742 temperature=2.284 | | Etotal =116.542 grad(E)=0.307 E(BOND)=26.249 E(ANGL)=27.335 | | E(DIHE)=5.372 E(IMPR)=12.404 E(VDW )=38.776 E(ELEC)=101.055 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=3.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16021.847 E(kin)=2686.545 temperature=150.641 | | Etotal =-18708.392 grad(E)=19.362 E(BOND)=1328.217 E(ANGL)=811.865 | | E(DIHE)=2841.955 E(IMPR)=179.270 E(VDW )=1427.833 E(ELEC)=-25408.981 | | E(HARM)=0.000 E(CDIH)=10.095 E(NCS )=0.000 E(NOE )=101.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16008.247 E(kin)=2680.641 temperature=150.310 | | Etotal =-18688.889 grad(E)=19.425 E(BOND)=1328.519 E(ANGL)=809.922 | | E(DIHE)=2850.052 E(IMPR)=178.786 E(VDW )=1462.133 E(ELEC)=-25418.789 | | E(HARM)=0.000 E(CDIH)=8.876 E(NCS )=0.000 E(NOE )=91.613 | | 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)=17.285 E(kin)=10.889 temperature=0.611 | | Etotal =17.685 grad(E)=0.115 E(BOND)=22.192 E(ANGL)=9.906 | | E(DIHE)=5.494 E(IMPR)=3.784 E(VDW )=16.763 E(ELEC)=21.928 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=5.500 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15904.788 E(kin)=2699.316 temperature=151.357 | | Etotal =-18604.104 grad(E)=19.615 E(BOND)=1338.524 E(ANGL)=823.508 | | E(DIHE)=2858.081 E(IMPR)=180.227 E(VDW )=1453.140 E(ELEC)=-25361.370 | | E(HARM)=0.000 E(CDIH)=9.752 E(NCS )=0.000 E(NOE )=94.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.491 E(kin)=36.338 temperature=2.038 | | Etotal =112.930 grad(E)=0.292 E(BOND)=25.953 E(ANGL)=24.963 | | E(DIHE)=7.845 E(IMPR)=10.410 E(VDW )=33.712 E(ELEC)=92.827 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=4.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16048.044 E(kin)=2677.809 temperature=150.151 | | Etotal =-18725.853 grad(E)=19.361 E(BOND)=1320.402 E(ANGL)=808.460 | | E(DIHE)=2865.645 E(IMPR)=177.021 E(VDW )=1399.919 E(ELEC)=-25398.302 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=92.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16030.877 E(kin)=2678.482 temperature=150.189 | | Etotal =-18709.359 grad(E)=19.371 E(BOND)=1322.916 E(ANGL)=808.300 | | E(DIHE)=2860.132 E(IMPR)=176.644 E(VDW )=1420.944 E(ELEC)=-25397.067 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=90.660 | | 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)=10.319 E(kin)=15.943 temperature=0.894 | | Etotal =18.614 grad(E)=0.105 E(BOND)=28.861 E(ANGL)=11.669 | | E(DIHE)=7.002 E(IMPR)=4.456 E(VDW )=11.006 E(ELEC)=24.077 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=5.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15936.310 E(kin)=2694.107 temperature=151.065 | | Etotal =-18630.417 grad(E)=19.554 E(BOND)=1334.622 E(ANGL)=819.706 | | E(DIHE)=2858.594 E(IMPR)=179.331 E(VDW )=1445.091 E(ELEC)=-25370.294 | | E(HARM)=0.000 E(CDIH)=9.342 E(NCS )=0.000 E(NOE )=93.191 | | 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)=135.830 E(kin)=33.694 temperature=1.889 | | Etotal =108.300 grad(E)=0.279 E(BOND)=27.551 E(ANGL)=23.340 | | E(DIHE)=7.694 E(IMPR)=9.416 E(VDW )=32.818 E(ELEC)=82.743 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00715 0.00200 -0.01376 ang. mom. [amu A/ps] : 39414.25076 43317.06195 -43844.00439 kin. ener. [Kcal/mol] : 0.08741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16482.607 E(kin)=2210.034 temperature=123.922 | | Etotal =-18692.642 grad(E)=19.531 E(BOND)=1320.402 E(ANGL)=836.178 | | E(DIHE)=2865.645 E(IMPR)=182.514 E(VDW )=1399.919 E(ELEC)=-25398.302 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=92.721 | | 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 763007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16985.907 E(kin)=2255.194 temperature=126.454 | | Etotal =-19241.101 grad(E)=17.875 E(BOND)=1209.595 E(ANGL)=704.089 | | E(DIHE)=2843.367 E(IMPR)=163.537 E(VDW )=1533.177 E(ELEC)=-25805.554 | | E(HARM)=0.000 E(CDIH)=11.101 E(NCS )=0.000 E(NOE )=99.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16781.580 E(kin)=2291.070 temperature=128.466 | | Etotal =-19072.650 grad(E)=18.310 E(BOND)=1232.725 E(ANGL)=742.776 | | E(DIHE)=2853.870 E(IMPR)=165.214 E(VDW )=1473.763 E(ELEC)=-25643.196 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=93.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.829 E(kin)=34.335 temperature=1.925 | | Etotal =146.107 grad(E)=0.382 E(BOND)=25.759 E(ANGL)=32.250 | | E(DIHE)=10.871 E(IMPR)=4.783 E(VDW )=35.968 E(ELEC)=131.739 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=4.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17006.127 E(kin)=2260.815 temperature=126.770 | | Etotal =-19266.942 grad(E)=17.637 E(BOND)=1249.916 E(ANGL)=716.354 | | E(DIHE)=2847.714 E(IMPR)=157.952 E(VDW )=1590.492 E(ELEC)=-25932.712 | | E(HARM)=0.000 E(CDIH)=12.852 E(NCS )=0.000 E(NOE )=90.489 | | 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)=-16992.719 E(kin)=2231.416 temperature=125.121 | | Etotal =-19224.134 grad(E)=17.936 E(BOND)=1225.258 E(ANGL)=723.205 | | E(DIHE)=2843.048 E(IMPR)=161.902 E(VDW )=1587.148 E(ELEC)=-25864.750 | | E(HARM)=0.000 E(CDIH)=9.592 E(NCS )=0.000 E(NOE )=90.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.572 E(kin)=19.447 temperature=1.090 | | Etotal =20.911 grad(E)=0.189 E(BOND)=18.912 E(ANGL)=14.128 | | E(DIHE)=5.210 E(IMPR)=5.299 E(VDW )=25.439 E(ELEC)=41.014 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16887.149 E(kin)=2261.243 temperature=126.794 | | Etotal =-19148.392 grad(E)=18.123 E(BOND)=1228.992 E(ANGL)=732.990 | | E(DIHE)=2848.459 E(IMPR)=163.558 E(VDW )=1530.455 E(ELEC)=-25753.973 | | E(HARM)=0.000 E(CDIH)=9.069 E(NCS )=0.000 E(NOE )=92.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.849 E(kin)=40.843 temperature=2.290 | | Etotal =128.954 grad(E)=0.355 E(BOND)=22.902 E(ANGL)=26.751 | | E(DIHE)=10.097 E(IMPR)=5.312 E(VDW )=64.687 E(ELEC)=147.615 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=4.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17067.431 E(kin)=2207.893 temperature=123.802 | | Etotal =-19275.324 grad(E)=17.851 E(BOND)=1217.947 E(ANGL)=711.838 | | E(DIHE)=2844.556 E(IMPR)=160.388 E(VDW )=1599.634 E(ELEC)=-25907.409 | | E(HARM)=0.000 E(CDIH)=9.173 E(NCS )=0.000 E(NOE )=88.549 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17057.352 E(kin)=2236.032 temperature=125.380 | | Etotal =-19293.384 grad(E)=17.810 E(BOND)=1220.444 E(ANGL)=716.826 | | E(DIHE)=2847.542 E(IMPR)=154.823 E(VDW )=1619.692 E(ELEC)=-25953.943 | | E(HARM)=0.000 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=92.308 | | 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)=23.056 E(kin)=17.481 temperature=0.980 | | Etotal =22.585 grad(E)=0.202 E(BOND)=18.197 E(ANGL)=16.654 | | E(DIHE)=3.724 E(IMPR)=6.579 E(VDW )=19.772 E(ELEC)=28.573 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16943.884 E(kin)=2252.839 temperature=126.322 | | Etotal =-19196.723 grad(E)=18.019 E(BOND)=1226.143 E(ANGL)=727.602 | | E(DIHE)=2848.153 E(IMPR)=160.646 E(VDW )=1560.201 E(ELEC)=-25820.630 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=92.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.709 E(kin)=36.813 temperature=2.064 | | Etotal =126.205 grad(E)=0.345 E(BOND)=21.824 E(ANGL)=25.051 | | E(DIHE)=8.530 E(IMPR)=7.085 E(VDW )=68.480 E(ELEC)=153.900 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=4.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17018.034 E(kin)=2229.799 temperature=125.030 | | Etotal =-19247.833 grad(E)=18.015 E(BOND)=1238.973 E(ANGL)=740.455 | | E(DIHE)=2838.036 E(IMPR)=147.287 E(VDW )=1557.669 E(ELEC)=-25872.223 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=93.022 | | 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)=-17038.044 E(kin)=2224.149 temperature=124.714 | | Etotal =-19262.192 grad(E)=17.856 E(BOND)=1217.068 E(ANGL)=715.714 | | E(DIHE)=2848.639 E(IMPR)=160.646 E(VDW )=1547.437 E(ELEC)=-25854.320 | | E(HARM)=0.000 E(CDIH)=9.152 E(NCS )=0.000 E(NOE )=93.470 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.149 E(kin)=15.915 temperature=0.892 | | Etotal =19.130 grad(E)=0.161 E(BOND)=20.904 E(ANGL)=15.397 | | E(DIHE)=3.956 E(IMPR)=5.010 E(VDW )=21.266 E(ELEC)=26.553 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=4.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16967.424 E(kin)=2245.667 temperature=125.920 | | Etotal =-19213.090 grad(E)=17.978 E(BOND)=1223.874 E(ANGL)=724.630 | | E(DIHE)=2848.275 E(IMPR)=160.646 E(VDW )=1557.010 E(ELEC)=-25829.052 | | E(HARM)=0.000 E(CDIH)=9.054 E(NCS )=0.000 E(NOE )=92.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.747 E(kin)=35.129 temperature=1.970 | | Etotal =113.318 grad(E)=0.318 E(BOND)=21.952 E(ANGL)=23.589 | | E(DIHE)=7.651 E(IMPR)=6.627 E(VDW )=60.504 E(ELEC)=134.733 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=4.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.01550 -0.01250 -0.00007 ang. mom. [amu A/ps] : -38663.74410-113064.19908 29830.10057 kin. ener. [Kcal/mol] : 0.14177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17448.828 E(kin)=1776.225 temperature=99.597 | | Etotal =-19225.052 grad(E)=18.130 E(BOND)=1238.973 E(ANGL)=763.236 | | E(DIHE)=2838.036 E(IMPR)=147.287 E(VDW )=1557.669 E(ELEC)=-25872.223 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=93.022 | | 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 768098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17937.887 E(kin)=1810.713 temperature=101.531 | | Etotal =-19748.601 grad(E)=16.212 E(BOND)=1121.199 E(ANGL)=630.705 | | E(DIHE)=2843.722 E(IMPR)=139.981 E(VDW )=1618.236 E(ELEC)=-26202.977 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=91.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17739.595 E(kin)=1843.263 temperature=103.356 | | Etotal =-19582.857 grad(E)=16.712 E(BOND)=1136.465 E(ANGL)=651.970 | | E(DIHE)=2848.303 E(IMPR)=148.273 E(VDW )=1554.739 E(ELEC)=-26021.943 | | E(HARM)=0.000 E(CDIH)=9.255 E(NCS )=0.000 E(NOE )=90.080 | | 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 50 steps ----------------------- | E(kin)+E(total)=153.647 E(kin)=31.313 temperature=1.756 | | Etotal =136.269 grad(E)=0.437 E(BOND)=26.641 E(ANGL)=29.725 | | E(DIHE)=2.712 E(IMPR)=5.828 E(VDW )=29.056 E(ELEC)=109.241 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=5.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18009.263 E(kin)=1768.536 temperature=99.166 | | Etotal =-19777.799 grad(E)=16.186 E(BOND)=1144.883 E(ANGL)=635.644 | | E(DIHE)=2838.684 E(IMPR)=139.021 E(VDW )=1710.549 E(ELEC)=-26340.569 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=86.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17998.374 E(kin)=1790.954 temperature=100.423 | | Etotal =-19789.328 grad(E)=16.154 E(BOND)=1110.952 E(ANGL)=621.834 | | E(DIHE)=2845.956 E(IMPR)=143.004 E(VDW )=1675.332 E(ELEC)=-26284.916 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=90.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.214 E(kin)=18.566 temperature=1.041 | | Etotal =19.319 grad(E)=0.180 E(BOND)=18.872 E(ANGL)=13.242 | | E(DIHE)=3.836 E(IMPR)=4.597 E(VDW )=31.173 E(ELEC)=49.472 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=3.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17868.984 E(kin)=1817.108 temperature=101.890 | | Etotal =-19686.093 grad(E)=16.433 E(BOND)=1123.708 E(ANGL)=636.902 | | E(DIHE)=2847.129 E(IMPR)=145.638 E(VDW )=1615.035 E(ELEC)=-26153.430 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=90.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.619 E(kin)=36.697 temperature=2.058 | | Etotal =141.876 grad(E)=0.435 E(BOND)=26.376 E(ANGL)=27.505 | | E(DIHE)=3.523 E(IMPR)=5.873 E(VDW )=67.406 E(ELEC)=156.458 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=4.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18016.210 E(kin)=1786.158 temperature=100.154 | | Etotal =-19802.368 grad(E)=16.027 E(BOND)=1091.807 E(ANGL)=616.198 | | E(DIHE)=2841.644 E(IMPR)=142.639 E(VDW )=1691.578 E(ELEC)=-26292.279 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=96.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18014.312 E(kin)=1784.764 temperature=100.076 | | Etotal =-19799.076 grad(E)=16.104 E(BOND)=1114.969 E(ANGL)=622.142 | | E(DIHE)=2843.365 E(IMPR)=138.550 E(VDW )=1713.635 E(ELEC)=-26329.230 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=89.025 | | 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)=3.769 E(kin)=14.081 temperature=0.790 | | Etotal =13.962 grad(E)=0.168 E(BOND)=16.210 E(ANGL)=10.967 | | E(DIHE)=4.021 E(IMPR)=4.634 E(VDW )=9.685 E(ELEC)=19.942 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=5.140 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17917.427 E(kin)=1806.327 temperature=101.285 | | Etotal =-19723.754 grad(E)=16.323 E(BOND)=1120.795 E(ANGL)=631.982 | | E(DIHE)=2845.875 E(IMPR)=143.276 E(VDW )=1647.902 E(ELEC)=-26212.030 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=89.894 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.526 E(kin)=34.588 temperature=1.939 | | Etotal =127.754 grad(E)=0.399 E(BOND)=23.840 E(ANGL)=24.348 | | E(DIHE)=4.100 E(IMPR)=6.428 E(VDW )=72.255 E(ELEC)=152.709 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=4.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17983.616 E(kin)=1775.488 temperature=99.556 | | Etotal =-19759.103 grad(E)=16.344 E(BOND)=1089.128 E(ANGL)=644.594 | | E(DIHE)=2857.082 E(IMPR)=142.180 E(VDW )=1625.880 E(ELEC)=-26215.954 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=91.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18000.946 E(kin)=1779.399 temperature=99.775 | | Etotal =-19780.345 grad(E)=16.144 E(BOND)=1112.295 E(ANGL)=624.515 | | E(DIHE)=2850.206 E(IMPR)=136.623 E(VDW )=1651.400 E(ELEC)=-26253.017 | | E(HARM)=0.000 E(CDIH)=6.948 E(NCS )=0.000 E(NOE )=90.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.186 E(kin)=10.839 temperature=0.608 | | Etotal =13.224 grad(E)=0.139 E(BOND)=18.401 E(ANGL)=13.806 | | E(DIHE)=4.480 E(IMPR)=6.099 E(VDW )=20.824 E(ELEC)=24.190 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=4.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17938.307 E(kin)=1799.595 temperature=100.908 | | Etotal =-19737.902 grad(E)=16.278 E(BOND)=1118.670 E(ANGL)=630.115 | | E(DIHE)=2846.957 E(IMPR)=141.613 E(VDW )=1648.776 E(ELEC)=-26222.277 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=90.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.671 E(kin)=32.597 temperature=1.828 | | Etotal =113.512 grad(E)=0.361 E(BOND)=22.901 E(ANGL)=22.422 | | E(DIHE)=4.598 E(IMPR)=6.970 E(VDW )=63.453 E(ELEC)=133.982 | | E(HARM)=0.000 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=4.791 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00445 -0.00504 0.01089 ang. mom. [amu A/ps] : 5021.49601 57220.91125 -69540.35570 kin. ener. [Kcal/mol] : 0.05857 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18401.383 E(kin)=1357.721 temperature=76.131 | | Etotal =-19759.103 grad(E)=16.344 E(BOND)=1089.128 E(ANGL)=644.594 | | E(DIHE)=2857.082 E(IMPR)=142.180 E(VDW )=1625.880 E(ELEC)=-26215.954 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=91.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18933.182 E(kin)=1344.073 temperature=75.366 | | Etotal =-20277.254 grad(E)=14.158 E(BOND)=1009.588 E(ANGL)=550.070 | | E(DIHE)=2831.575 E(IMPR)=120.696 E(VDW )=1654.289 E(ELEC)=-26541.468 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=91.214 | | 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)=-18731.493 E(kin)=1401.599 temperature=78.591 | | Etotal =-20133.093 grad(E)=14.530 E(BOND)=1028.076 E(ANGL)=550.330 | | E(DIHE)=2842.469 E(IMPR)=121.153 E(VDW )=1646.644 E(ELEC)=-26417.717 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=89.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.465 E(kin)=32.811 temperature=1.840 | | Etotal =135.884 grad(E)=0.501 E(BOND)=24.169 E(ANGL)=27.913 | | E(DIHE)=7.317 E(IMPR)=3.542 E(VDW )=13.412 E(ELEC)=102.465 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=3.252 | | 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 770601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18996.579 E(kin)=1334.028 temperature=74.802 | | Etotal =-20330.606 grad(E)=13.931 E(BOND)=1038.442 E(ANGL)=533.281 | | E(DIHE)=2840.979 E(IMPR)=112.676 E(VDW )=1774.899 E(ELEC)=-26722.909 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=85.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18967.892 E(kin)=1344.959 temperature=75.415 | | Etotal =-20312.850 grad(E)=13.948 E(BOND)=1014.642 E(ANGL)=526.343 | | E(DIHE)=2835.482 E(IMPR)=116.754 E(VDW )=1739.490 E(ELEC)=-26638.868 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=86.144 | | 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)=18.397 E(kin)=11.802 temperature=0.662 | | Etotal =21.208 grad(E)=0.224 E(BOND)=14.663 E(ANGL)=13.302 | | E(DIHE)=3.050 E(IMPR)=3.392 E(VDW )=37.128 E(ELEC)=56.809 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=4.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18849.692 E(kin)=1373.279 temperature=77.003 | | Etotal =-20222.971 grad(E)=14.239 E(BOND)=1021.359 E(ANGL)=538.336 | | E(DIHE)=2838.976 E(IMPR)=118.954 E(VDW )=1693.067 E(ELEC)=-26528.293 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=87.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.851 E(kin)=37.550 temperature=2.106 | | Etotal =132.421 grad(E)=0.485 E(BOND)=21.088 E(ANGL)=24.938 | | E(DIHE)=6.605 E(IMPR)=4.107 E(VDW )=54.169 E(ELEC)=138.167 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19009.568 E(kin)=1344.558 temperature=75.393 | | Etotal =-20354.126 grad(E)=13.779 E(BOND)=1001.904 E(ANGL)=514.873 | | E(DIHE)=2840.966 E(IMPR)=117.676 E(VDW )=1757.406 E(ELEC)=-26678.907 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=86.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19008.028 E(kin)=1339.184 temperature=75.091 | | Etotal =-20347.213 grad(E)=13.866 E(BOND)=1004.131 E(ANGL)=514.983 | | E(DIHE)=2840.275 E(IMPR)=118.922 E(VDW )=1767.314 E(ELEC)=-26687.530 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=88.535 | | 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)=7.462 E(kin)=9.609 temperature=0.539 | | Etotal =10.899 grad(E)=0.120 E(BOND)=13.862 E(ANGL)=13.107 | | E(DIHE)=3.730 E(IMPR)=4.239 E(VDW )=14.868 E(ELEC)=25.246 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=3.301 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18902.471 E(kin)=1361.914 temperature=76.366 | | Etotal =-20264.385 grad(E)=14.115 E(BOND)=1015.616 E(ANGL)=530.552 | | E(DIHE)=2839.409 E(IMPR)=118.943 E(VDW )=1717.816 E(ELEC)=-26581.372 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=87.932 | | 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)=153.970 E(kin)=35.058 temperature=1.966 | | Etotal =123.126 grad(E)=0.439 E(BOND)=20.651 E(ANGL)=24.353 | | E(DIHE)=5.839 E(IMPR)=4.151 E(VDW )=57.052 E(ELEC)=136.286 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18961.452 E(kin)=1316.873 temperature=73.840 | | Etotal =-20278.324 grad(E)=14.243 E(BOND)=1022.666 E(ANGL)=540.743 | | E(DIHE)=2834.142 E(IMPR)=122.022 E(VDW )=1767.723 E(ELEC)=-26662.960 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=91.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18989.428 E(kin)=1331.386 temperature=74.654 | | Etotal =-20320.814 grad(E)=13.934 E(BOND)=1010.017 E(ANGL)=519.803 | | E(DIHE)=2839.719 E(IMPR)=117.339 E(VDW )=1782.239 E(ELEC)=-26685.423 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=87.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.323 E(kin)=8.180 temperature=0.459 | | Etotal =17.100 grad(E)=0.129 E(BOND)=15.488 E(ANGL)=12.966 | | E(DIHE)=2.299 E(IMPR)=4.629 E(VDW )=11.018 E(ELEC)=21.506 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18924.210 E(kin)=1354.282 temperature=75.938 | | Etotal =-20278.492 grad(E)=14.070 E(BOND)=1014.217 E(ANGL)=527.865 | | E(DIHE)=2839.486 E(IMPR)=118.542 E(VDW )=1733.922 E(ELEC)=-26607.385 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=87.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.717 E(kin)=33.366 temperature=1.871 | | Etotal =109.728 grad(E)=0.393 E(BOND)=19.639 E(ANGL)=22.549 | | E(DIHE)=5.188 E(IMPR)=4.332 E(VDW )=57.007 E(ELEC)=126.791 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=3.977 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : -0.00502 -0.00540 -0.01028 ang. mom. [amu A/ps] : 56807.69452 -83265.79739 43195.04547 kin. ener. [Kcal/mol] : 0.05720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19387.385 E(kin)=890.939 temperature=49.957 | | Etotal =-20278.324 grad(E)=14.243 E(BOND)=1022.666 E(ANGL)=540.743 | | E(DIHE)=2834.142 E(IMPR)=122.022 E(VDW )=1767.723 E(ELEC)=-26662.960 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=91.618 | | 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 774263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19887.165 E(kin)=903.297 temperature=50.650 | | Etotal =-20790.462 grad(E)=11.542 E(BOND)=903.419 E(ANGL)=422.422 | | E(DIHE)=2840.241 E(IMPR)=94.661 E(VDW )=1811.055 E(ELEC)=-26951.167 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=83.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19715.859 E(kin)=952.512 temperature=53.410 | | Etotal =-20668.371 grad(E)=11.917 E(BOND)=921.398 E(ANGL)=442.070 | | E(DIHE)=2837.257 E(IMPR)=103.472 E(VDW )=1781.591 E(ELEC)=-26849.036 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=88.069 | | 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)=154.328 E(kin)=40.470 temperature=2.269 | | Etotal =124.211 grad(E)=0.628 E(BOND)=23.903 E(ANGL)=28.454 | | E(DIHE)=2.267 E(IMPR)=4.565 E(VDW )=20.746 E(ELEC)=95.818 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=3.646 | | 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 774411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19962.720 E(kin)=883.574 temperature=49.544 | | Etotal =-20846.294 grad(E)=11.179 E(BOND)=917.030 E(ANGL)=412.575 | | E(DIHE)=2836.800 E(IMPR)=97.394 E(VDW )=1844.192 E(ELEC)=-27047.131 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=87.191 | | 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)=-19934.116 E(kin)=900.312 temperature=50.483 | | Etotal =-20834.428 grad(E)=11.268 E(BOND)=898.659 E(ANGL)=419.425 | | E(DIHE)=2836.302 E(IMPR)=98.193 E(VDW )=1829.664 E(ELEC)=-27010.097 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=87.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.478 E(kin)=14.837 temperature=0.832 | | Etotal =26.937 grad(E)=0.331 E(BOND)=13.499 E(ANGL)=12.811 | | E(DIHE)=2.249 E(IMPR)=1.930 E(VDW )=7.052 E(ELEC)=27.899 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=2.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19824.988 E(kin)=926.412 temperature=51.946 | | Etotal =-20751.400 grad(E)=11.592 E(BOND)=910.029 E(ANGL)=430.748 | | E(DIHE)=2836.779 E(IMPR)=100.832 E(VDW )=1805.627 E(ELEC)=-26929.566 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=87.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.378 E(kin)=40.127 temperature=2.250 | | Etotal =122.355 grad(E)=0.598 E(BOND)=22.496 E(ANGL)=24.801 | | E(DIHE)=2.308 E(IMPR)=4.387 E(VDW )=28.598 E(ELEC)=107.074 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=3.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19943.423 E(kin)=904.520 temperature=50.719 | | Etotal =-20847.943 grad(E)=10.969 E(BOND)=899.376 E(ANGL)=416.429 | | E(DIHE)=2828.088 E(IMPR)=98.047 E(VDW )=1754.495 E(ELEC)=-26943.067 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=91.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19951.785 E(kin)=889.676 temperature=49.886 | | Etotal =-20841.461 grad(E)=11.219 E(BOND)=899.380 E(ANGL)=415.441 | | E(DIHE)=2833.690 E(IMPR)=96.734 E(VDW )=1824.682 E(ELEC)=-27004.359 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=86.368 | | 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)=4.253 E(kin)=9.816 temperature=0.550 | | Etotal =10.451 grad(E)=0.187 E(BOND)=11.687 E(ANGL)=7.418 | | E(DIHE)=2.532 E(IMPR)=2.202 E(VDW )=31.679 E(ELEC)=35.054 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=3.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19867.253 E(kin)=914.167 temperature=51.260 | | Etotal =-20781.420 grad(E)=11.468 E(BOND)=906.479 E(ANGL)=425.645 | | E(DIHE)=2835.750 E(IMPR)=99.466 E(VDW )=1811.979 E(ELEC)=-26954.497 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=87.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.263 E(kin)=37.490 temperature=2.102 | | Etotal =108.717 grad(E)=0.530 E(BOND)=20.201 E(ANGL)=21.919 | | E(DIHE)=2.795 E(IMPR)=4.264 E(VDW )=30.991 E(ELEC)=96.415 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19916.026 E(kin)=889.059 temperature=49.852 | | Etotal =-20805.085 grad(E)=11.389 E(BOND)=910.070 E(ANGL)=428.360 | | E(DIHE)=2841.853 E(IMPR)=95.406 E(VDW )=1714.097 E(ELEC)=-26887.852 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=86.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19931.119 E(kin)=888.285 temperature=49.808 | | Etotal =-20819.404 grad(E)=11.290 E(BOND)=894.205 E(ANGL)=420.881 | | E(DIHE)=2833.683 E(IMPR)=96.452 E(VDW )=1730.474 E(ELEC)=-26889.279 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=87.719 | | 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)=11.019 E(kin)=7.693 temperature=0.431 | | Etotal =13.223 grad(E)=0.089 E(BOND)=11.006 E(ANGL)=5.186 | | E(DIHE)=3.343 E(IMPR)=2.552 E(VDW )=16.153 E(ELEC)=27.580 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=2.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19883.220 E(kin)=907.696 temperature=50.897 | | Etotal =-20790.916 grad(E)=11.424 E(BOND)=903.411 E(ANGL)=424.454 | | E(DIHE)=2835.233 E(IMPR)=98.713 E(VDW )=1791.603 E(ELEC)=-26938.193 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=87.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.701 E(kin)=34.562 temperature=1.938 | | Etotal =95.806 grad(E)=0.467 E(BOND)=19.095 E(ANGL)=19.270 | | E(DIHE)=3.074 E(IMPR)=4.119 E(VDW )=45.068 E(ELEC)=89.217 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=3.342 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00688 -0.00191 -0.01175 ang. mom. [amu A/ps] : 96503.09979 33836.87458 -9579.11657 kin. ener. [Kcal/mol] : 0.06757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20359.621 E(kin)=445.464 temperature=24.978 | | Etotal =-20805.085 grad(E)=11.389 E(BOND)=910.070 E(ANGL)=428.360 | | E(DIHE)=2841.853 E(IMPR)=95.406 E(VDW )=1714.097 E(ELEC)=-26887.852 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=86.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20834.960 E(kin)=462.688 temperature=25.944 | | Etotal =-21297.649 grad(E)=7.883 E(BOND)=804.197 E(ANGL)=318.550 | | E(DIHE)=2827.718 E(IMPR)=75.015 E(VDW )=1762.959 E(ELEC)=-27180.794 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=88.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20659.428 E(kin)=503.697 temperature=28.244 | | Etotal =-21163.126 grad(E)=8.654 E(BOND)=803.920 E(ANGL)=343.955 | | E(DIHE)=2830.859 E(IMPR)=79.597 E(VDW )=1701.342 E(ELEC)=-27015.679 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=86.838 | | 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)=144.332 E(kin)=31.930 temperature=1.790 | | Etotal =119.373 grad(E)=0.724 E(BOND)=23.174 E(ANGL)=23.115 | | E(DIHE)=3.112 E(IMPR)=3.242 E(VDW )=28.356 E(ELEC)=98.798 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=2.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20904.297 E(kin)=449.587 temperature=25.209 | | Etotal =-21353.883 grad(E)=7.468 E(BOND)=807.362 E(ANGL)=307.576 | | E(DIHE)=2832.100 E(IMPR)=73.317 E(VDW )=1896.571 E(ELEC)=-27362.438 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=85.410 | | 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)=-20877.095 E(kin)=453.875 temperature=25.450 | | Etotal =-21330.969 grad(E)=7.769 E(BOND)=791.457 E(ANGL)=320.164 | | E(DIHE)=2829.920 E(IMPR)=75.223 E(VDW )=1856.225 E(ELEC)=-27295.485 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=85.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.837 E(kin)=9.423 temperature=0.528 | | Etotal =20.181 grad(E)=0.267 E(BOND)=14.588 E(ANGL)=7.535 | | E(DIHE)=1.363 E(IMPR)=1.643 E(VDW )=41.253 E(ELEC)=57.946 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=2.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20768.261 E(kin)=478.786 temperature=26.847 | | Etotal =-21247.047 grad(E)=8.211 E(BOND)=797.688 E(ANGL)=332.059 | | E(DIHE)=2830.389 E(IMPR)=77.410 E(VDW )=1778.783 E(ELEC)=-27155.582 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=85.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.926 E(kin)=34.275 temperature=1.922 | | Etotal =119.881 grad(E)=0.703 E(BOND)=20.341 E(ANGL)=20.905 | | E(DIHE)=2.448 E(IMPR)=3.375 E(VDW )=85.147 E(ELEC)=161.655 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=2.331 | | 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 776556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20899.366 E(kin)=449.043 temperature=25.179 | | Etotal =-21348.409 grad(E)=7.638 E(BOND)=800.831 E(ANGL)=324.726 | | E(DIHE)=2833.323 E(IMPR)=70.866 E(VDW )=1893.498 E(ELEC)=-27361.858 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=83.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20905.567 E(kin)=445.403 temperature=24.975 | | Etotal =-21350.970 grad(E)=7.651 E(BOND)=789.246 E(ANGL)=321.064 | | E(DIHE)=2830.941 E(IMPR)=73.263 E(VDW )=1894.803 E(ELEC)=-27352.418 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=86.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.067 E(kin)=6.581 temperature=0.369 | | Etotal =7.374 grad(E)=0.172 E(BOND)=13.647 E(ANGL)=6.227 | | E(DIHE)=1.338 E(IMPR)=1.606 E(VDW )=6.349 E(ELEC)=13.623 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=1.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20814.030 E(kin)=467.658 temperature=26.223 | | Etotal =-21281.688 grad(E)=8.024 E(BOND)=794.874 E(ANGL)=328.394 | | E(DIHE)=2830.573 E(IMPR)=76.028 E(VDW )=1817.457 E(ELEC)=-27221.194 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=86.010 | | 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)=138.484 E(kin)=32.330 temperature=1.813 | | Etotal =109.541 grad(E)=0.640 E(BOND)=18.808 E(ANGL)=18.197 | | E(DIHE)=2.159 E(IMPR)=3.503 E(VDW )=88.533 E(ELEC)=161.534 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=2.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20867.324 E(kin)=429.295 temperature=24.072 | | Etotal =-21296.619 grad(E)=8.101 E(BOND)=819.185 E(ANGL)=327.748 | | E(DIHE)=2828.468 E(IMPR)=78.897 E(VDW )=1831.110 E(ELEC)=-27275.627 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=87.746 | | 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)=-20886.993 E(kin)=441.727 temperature=24.769 | | Etotal =-21328.719 grad(E)=7.731 E(BOND)=791.448 E(ANGL)=319.722 | | E(DIHE)=2831.496 E(IMPR)=74.364 E(VDW )=1867.643 E(ELEC)=-27305.048 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=85.496 | | 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)=9.943 E(kin)=5.531 temperature=0.310 | | Etotal =12.719 grad(E)=0.167 E(BOND)=14.524 E(ANGL)=4.841 | | E(DIHE)=1.756 E(IMPR)=2.119 E(VDW )=17.850 E(ELEC)=30.390 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=2.580 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20832.271 E(kin)=461.175 temperature=25.859 | | Etotal =-21293.446 grad(E)=7.951 E(BOND)=794.018 E(ANGL)=326.226 | | E(DIHE)=2830.804 E(IMPR)=75.612 E(VDW )=1830.003 E(ELEC)=-27242.157 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=85.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.122 E(kin)=30.293 temperature=1.699 | | Etotal =97.234 grad(E)=0.574 E(BOND)=17.895 E(ANGL)=16.381 | | E(DIHE)=2.104 E(IMPR)=3.293 E(VDW )=80.190 E(ELEC)=145.325 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=2.222 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59960 -0.27695 -16.68290 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21296.619 grad(E)=8.101 E(BOND)=819.185 E(ANGL)=327.748 | | E(DIHE)=2828.468 E(IMPR)=78.897 E(VDW )=1831.110 E(ELEC)=-27275.627 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=87.746 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21304.601 grad(E)=7.864 E(BOND)=815.225 E(ANGL)=324.239 | | E(DIHE)=2828.437 E(IMPR)=78.226 E(VDW )=1831.033 E(ELEC)=-27275.331 | | E(HARM)=0.000 E(CDIH)=5.831 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21365.745 grad(E)=5.867 E(BOND)=783.611 E(ANGL)=297.877 | | E(DIHE)=2828.197 E(IMPR)=73.442 E(VDW )=1830.417 E(ELEC)=-27272.668 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=87.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21434.713 grad(E)=4.367 E(BOND)=734.652 E(ANGL)=273.580 | | E(DIHE)=2827.907 E(IMPR)=71.830 E(VDW )=1829.449 E(ELEC)=-27265.556 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=87.590 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21457.013 grad(E)=6.514 E(BOND)=706.081 E(ANGL)=267.538 | | E(DIHE)=2827.822 E(IMPR)=83.371 E(VDW )=1827.776 E(ELEC)=-27262.538 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=87.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21462.501 grad(E)=4.308 E(BOND)=712.742 E(ANGL)=268.771 | | E(DIHE)=2827.816 E(IMPR)=70.322 E(VDW )=1828.248 E(ELEC)=-27263.467 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=87.521 | | 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= 0.0002 ----------------------- | Etotal =-21496.776 grad(E)=2.292 E(BOND)=694.845 E(ANGL)=261.554 | | E(DIHE)=2827.885 E(IMPR)=62.791 E(VDW )=1826.164 E(ELEC)=-27262.600 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=87.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21499.416 grad(E)=2.704 E(BOND)=692.736 E(ANGL)=260.792 | | E(DIHE)=2827.965 E(IMPR)=63.414 E(VDW )=1825.497 E(ELEC)=-27262.283 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=87.397 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.404 grad(E)=3.045 E(BOND)=687.390 E(ANGL)=257.772 | | E(DIHE)=2827.867 E(IMPR)=62.549 E(VDW )=1823.203 E(ELEC)=-27263.498 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=87.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21512.554 grad(E)=2.739 E(BOND)=687.677 E(ANGL)=257.911 | | E(DIHE)=2827.866 E(IMPR)=61.635 E(VDW )=1823.416 E(ELEC)=-27263.381 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=87.244 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21525.720 grad(E)=2.824 E(BOND)=682.949 E(ANGL)=254.359 | | E(DIHE)=2827.919 E(IMPR)=61.843 E(VDW )=1820.510 E(ELEC)=-27265.591 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=87.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21525.720 grad(E)=2.830 E(BOND)=682.945 E(ANGL)=254.355 | | E(DIHE)=2827.920 E(IMPR)=61.861 E(VDW )=1820.504 E(ELEC)=-27265.596 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=87.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21543.401 grad(E)=1.758 E(BOND)=679.344 E(ANGL)=250.451 | | E(DIHE)=2827.944 E(IMPR)=58.296 E(VDW )=1817.316 E(ELEC)=-27268.817 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=86.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21545.759 grad(E)=2.231 E(BOND)=679.533 E(ANGL)=249.682 | | E(DIHE)=2828.016 E(IMPR)=59.708 E(VDW )=1815.795 E(ELEC)=-27270.479 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=86.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21560.787 grad(E)=2.019 E(BOND)=677.739 E(ANGL)=246.485 | | E(DIHE)=2828.036 E(IMPR)=58.957 E(VDW )=1812.567 E(ELEC)=-27276.353 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=86.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21561.457 grad(E)=2.479 E(BOND)=678.385 E(ANGL)=246.289 | | E(DIHE)=2828.062 E(IMPR)=60.095 E(VDW )=1811.801 E(ELEC)=-27277.869 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=86.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21575.792 grad(E)=2.973 E(BOND)=681.628 E(ANGL)=244.240 | | E(DIHE)=2828.344 E(IMPR)=60.393 E(VDW )=1808.285 E(ELEC)=-27290.492 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=86.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21575.903 grad(E)=2.725 E(BOND)=681.118 E(ANGL)=244.233 | | E(DIHE)=2828.316 E(IMPR)=59.577 E(VDW )=1808.536 E(ELEC)=-27289.482 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=86.788 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.967 grad(E)=2.036 E(BOND)=684.636 E(ANGL)=243.092 | | E(DIHE)=2828.241 E(IMPR)=57.465 E(VDW )=1806.184 E(ELEC)=-27304.591 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=86.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21593.552 grad(E)=2.414 E(BOND)=686.290 E(ANGL)=243.515 | | E(DIHE)=2828.239 E(IMPR)=58.453 E(VDW )=1805.778 E(ELEC)=-27307.930 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=86.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21605.182 grad(E)=3.025 E(BOND)=690.432 E(ANGL)=241.786 | | E(DIHE)=2828.088 E(IMPR)=60.556 E(VDW )=1804.515 E(ELEC)=-27322.352 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=86.560 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21605.490 grad(E)=2.585 E(BOND)=689.391 E(ANGL)=241.816 | | E(DIHE)=2828.102 E(IMPR)=59.111 E(VDW )=1804.635 E(ELEC)=-27320.366 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=86.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.390 grad(E)=2.274 E(BOND)=694.637 E(ANGL)=239.900 | | E(DIHE)=2828.284 E(IMPR)=58.603 E(VDW )=1803.960 E(ELEC)=-27331.313 | | E(HARM)=0.000 E(CDIH)=5.197 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21615.006 grad(E)=1.736 E(BOND)=692.963 E(ANGL)=239.979 | | E(DIHE)=2828.239 E(IMPR)=57.314 E(VDW )=1804.038 E(ELEC)=-27329.101 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=86.386 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21620.977 grad(E)=1.307 E(BOND)=692.447 E(ANGL)=238.595 | | E(DIHE)=2828.183 E(IMPR)=56.104 E(VDW )=1803.777 E(ELEC)=-27331.494 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=86.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.062 grad(E)=1.837 E(BOND)=692.843 E(ANGL)=238.108 | | E(DIHE)=2828.161 E(IMPR)=56.850 E(VDW )=1803.667 E(ELEC)=-27333.030 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=86.094 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.882 grad(E)=2.389 E(BOND)=691.452 E(ANGL)=236.968 | | E(DIHE)=2827.877 E(IMPR)=57.840 E(VDW )=1803.597 E(ELEC)=-27336.648 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=85.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21628.066 grad(E)=2.014 E(BOND)=691.479 E(ANGL)=237.032 | | E(DIHE)=2827.916 E(IMPR)=56.963 E(VDW )=1803.587 E(ELEC)=-27336.111 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=85.710 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.519 grad(E)=1.317 E(BOND)=688.979 E(ANGL)=236.696 | | E(DIHE)=2827.768 E(IMPR)=55.510 E(VDW )=1803.883 E(ELEC)=-27339.963 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=85.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21638.207 grad(E)=1.740 E(BOND)=688.330 E(ANGL)=237.266 | | E(DIHE)=2827.699 E(IMPR)=56.531 E(VDW )=1804.235 E(ELEC)=-27342.602 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=84.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21647.340 grad(E)=1.196 E(BOND)=685.172 E(ANGL)=238.360 | | E(DIHE)=2827.542 E(IMPR)=55.810 E(VDW )=1805.080 E(ELEC)=-27348.808 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=84.147 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21647.748 grad(E)=1.438 E(BOND)=685.089 E(ANGL)=239.030 | | E(DIHE)=2827.529 E(IMPR)=56.325 E(VDW )=1805.373 E(ELEC)=-27350.418 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=83.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21653.028 grad(E)=1.939 E(BOND)=682.771 E(ANGL)=237.911 | | E(DIHE)=2827.468 E(IMPR)=57.130 E(VDW )=1806.815 E(ELEC)=-27354.008 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=83.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21653.225 grad(E)=1.614 E(BOND)=682.839 E(ANGL)=237.902 | | E(DIHE)=2827.470 E(IMPR)=56.506 E(VDW )=1806.562 E(ELEC)=-27353.439 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=83.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21656.262 grad(E)=2.367 E(BOND)=681.567 E(ANGL)=237.047 | | E(DIHE)=2827.177 E(IMPR)=58.267 E(VDW )=1808.075 E(ELEC)=-27357.164 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=83.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21657.014 grad(E)=1.561 E(BOND)=681.719 E(ANGL)=237.143 | | E(DIHE)=2827.262 E(IMPR)=56.492 E(VDW )=1807.581 E(ELEC)=-27356.020 | | E(HARM)=0.000 E(CDIH)=5.446 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21662.416 grad(E)=1.153 E(BOND)=680.651 E(ANGL)=236.385 | | E(DIHE)=2826.985 E(IMPR)=56.206 E(VDW )=1808.627 E(ELEC)=-27360.000 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=83.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21664.468 grad(E)=1.705 E(BOND)=680.609 E(ANGL)=236.356 | | E(DIHE)=2826.716 E(IMPR)=57.575 E(VDW )=1809.917 E(ELEC)=-27364.364 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=83.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21669.075 grad(E)=2.409 E(BOND)=682.820 E(ANGL)=237.340 | | E(DIHE)=2826.653 E(IMPR)=59.329 E(VDW )=1812.822 E(ELEC)=-27376.831 | | E(HARM)=0.000 E(CDIH)=5.561 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21669.859 grad(E)=1.680 E(BOND)=681.839 E(ANGL)=236.835 | | E(DIHE)=2826.661 E(IMPR)=57.478 E(VDW )=1811.965 E(ELEC)=-27373.399 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=83.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.658 grad(E)=1.380 E(BOND)=684.720 E(ANGL)=237.276 | | E(DIHE)=2826.660 E(IMPR)=56.911 E(VDW )=1814.200 E(ELEC)=-27384.226 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=83.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21675.726 grad(E)=1.532 E(BOND)=685.227 E(ANGL)=237.427 | | E(DIHE)=2826.666 E(IMPR)=57.172 E(VDW )=1814.487 E(ELEC)=-27385.518 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=83.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21680.984 grad(E)=1.462 E(BOND)=687.796 E(ANGL)=236.498 | | E(DIHE)=2826.579 E(IMPR)=57.043 E(VDW )=1816.857 E(ELEC)=-27394.620 | | E(HARM)=0.000 E(CDIH)=5.552 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21681.017 grad(E)=1.582 E(BOND)=688.107 E(ANGL)=236.477 | | E(DIHE)=2826.575 E(IMPR)=57.279 E(VDW )=1817.072 E(ELEC)=-27395.397 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=83.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21685.821 grad(E)=1.567 E(BOND)=689.732 E(ANGL)=234.764 | | E(DIHE)=2826.631 E(IMPR)=57.457 E(VDW )=1819.985 E(ELEC)=-27403.473 | | E(HARM)=0.000 E(CDIH)=5.495 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21685.862 grad(E)=1.429 E(BOND)=689.498 E(ANGL)=234.848 | | E(DIHE)=2826.623 E(IMPR)=57.178 E(VDW )=1819.726 E(ELEC)=-27402.795 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=83.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21690.788 grad(E)=0.963 E(BOND)=689.610 E(ANGL)=233.444 | | E(DIHE)=2826.608 E(IMPR)=56.243 E(VDW )=1822.159 E(ELEC)=-27408.282 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=83.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21691.108 grad(E)=1.191 E(BOND)=690.059 E(ANGL)=233.206 | | E(DIHE)=2826.619 E(IMPR)=56.520 E(VDW )=1823.000 E(ELEC)=-27410.075 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=84.054 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21694.735 grad(E)=1.502 E(BOND)=690.261 E(ANGL)=233.200 | | E(DIHE)=2826.487 E(IMPR)=56.566 E(VDW )=1825.325 E(ELEC)=-27416.510 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=84.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21694.735 grad(E)=1.493 E(BOND)=690.254 E(ANGL)=233.197 | | E(DIHE)=2826.487 E(IMPR)=56.554 E(VDW )=1825.310 E(ELEC)=-27416.472 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=84.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21697.992 grad(E)=1.392 E(BOND)=690.856 E(ANGL)=233.885 | | E(DIHE)=2826.356 E(IMPR)=56.107 E(VDW )=1827.675 E(ELEC)=-27423.141 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=84.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21698.026 grad(E)=1.256 E(BOND)=690.738 E(ANGL)=233.774 | | E(DIHE)=2826.366 E(IMPR)=55.935 E(VDW )=1827.449 E(ELEC)=-27422.526 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=84.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21701.526 grad(E)=0.908 E(BOND)=689.490 E(ANGL)=233.316 | | E(DIHE)=2826.268 E(IMPR)=55.614 E(VDW )=1828.984 E(ELEC)=-27425.551 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=84.940 | | 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= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21702.709 grad(E)=1.314 E(BOND)=688.944 E(ANGL)=233.329 | | E(DIHE)=2826.188 E(IMPR)=56.259 E(VDW )=1830.614 E(ELEC)=-27428.595 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=85.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21704.185 grad(E)=2.282 E(BOND)=686.040 E(ANGL)=232.474 | | E(DIHE)=2826.177 E(IMPR)=57.862 E(VDW )=1833.996 E(ELEC)=-27431.722 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=85.266 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21705.489 grad(E)=1.244 E(BOND)=686.897 E(ANGL)=232.589 | | E(DIHE)=2826.173 E(IMPR)=55.924 E(VDW )=1832.582 E(ELEC)=-27430.457 | | E(HARM)=0.000 E(CDIH)=5.611 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.462 grad(E)=0.821 E(BOND)=685.169 E(ANGL)=231.866 | | E(DIHE)=2826.227 E(IMPR)=55.047 E(VDW )=1834.315 E(ELEC)=-27432.030 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=85.226 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21708.581 grad(E)=0.974 E(BOND)=684.908 E(ANGL)=231.808 | | E(DIHE)=2826.244 E(IMPR)=55.122 E(VDW )=1834.753 E(ELEC)=-27432.412 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=85.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.182 grad(E)=0.683 E(BOND)=684.693 E(ANGL)=231.671 | | E(DIHE)=2826.214 E(IMPR)=54.787 E(VDW )=1836.006 E(ELEC)=-27435.405 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=85.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21711.588 grad(E)=0.920 E(BOND)=684.937 E(ANGL)=231.805 | | E(DIHE)=2826.206 E(IMPR)=55.062 E(VDW )=1836.762 E(ELEC)=-27437.140 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=85.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-21714.499 grad(E)=1.091 E(BOND)=686.212 E(ANGL)=231.618 | | E(DIHE)=2826.211 E(IMPR)=55.403 E(VDW )=1838.702 E(ELEC)=-27443.261 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=85.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21714.521 grad(E)=1.192 E(BOND)=686.405 E(ANGL)=231.648 | | E(DIHE)=2826.213 E(IMPR)=55.559 E(VDW )=1838.896 E(ELEC)=-27443.849 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=85.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21716.545 grad(E)=1.568 E(BOND)=688.040 E(ANGL)=231.419 | | E(DIHE)=2826.280 E(IMPR)=56.383 E(VDW )=1841.112 E(ELEC)=-27450.184 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=84.847 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21716.760 grad(E)=1.163 E(BOND)=687.544 E(ANGL)=231.397 | | E(DIHE)=2826.261 E(IMPR)=55.701 E(VDW )=1840.572 E(ELEC)=-27448.685 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=84.896 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.533 grad(E)=0.765 E(BOND)=688.076 E(ANGL)=231.070 | | E(DIHE)=2826.268 E(IMPR)=55.221 E(VDW )=1842.184 E(ELEC)=-27452.585 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=84.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21719.809 grad(E)=0.974 E(BOND)=688.572 E(ANGL)=231.116 | | E(DIHE)=2826.279 E(IMPR)=55.405 E(VDW )=1842.906 E(ELEC)=-27454.260 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=84.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21721.752 grad(E)=1.212 E(BOND)=689.238 E(ANGL)=230.903 | | E(DIHE)=2826.285 E(IMPR)=55.744 E(VDW )=1844.768 E(ELEC)=-27458.439 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=84.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21721.768 grad(E)=1.108 E(BOND)=689.146 E(ANGL)=230.898 | | E(DIHE)=2826.283 E(IMPR)=55.606 E(VDW )=1844.609 E(ELEC)=-27458.092 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=84.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.833 grad(E)=0.871 E(BOND)=690.138 E(ANGL)=230.953 | | E(DIHE)=2826.282 E(IMPR)=55.306 E(VDW )=1846.525 E(ELEC)=-27462.565 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=84.284 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21723.839 grad(E)=0.918 E(BOND)=690.221 E(ANGL)=230.973 | | E(DIHE)=2826.283 E(IMPR)=55.351 E(VDW )=1846.637 E(ELEC)=-27462.820 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=84.274 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.859 grad(E)=0.711 E(BOND)=690.624 E(ANGL)=231.250 | | E(DIHE)=2826.250 E(IMPR)=54.919 E(VDW )=1848.116 E(ELEC)=-27466.513 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=84.141 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21726.290 grad(E)=1.029 E(BOND)=691.186 E(ANGL)=231.641 | | E(DIHE)=2826.238 E(IMPR)=55.107 E(VDW )=1849.217 E(ELEC)=-27469.177 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=84.048 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21728.225 grad(E)=1.155 E(BOND)=691.631 E(ANGL)=232.312 | | E(DIHE)=2826.340 E(IMPR)=54.776 E(VDW )=1851.881 E(ELEC)=-27474.493 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=83.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21728.315 grad(E)=0.938 E(BOND)=691.470 E(ANGL)=232.137 | | E(DIHE)=2826.320 E(IMPR)=54.570 E(VDW )=1851.407 E(ELEC)=-27473.570 | | E(HARM)=0.000 E(CDIH)=5.489 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.527 grad(E)=0.663 E(BOND)=690.566 E(ANGL)=231.841 | | E(DIHE)=2826.210 E(IMPR)=54.439 E(VDW )=1853.303 E(ELEC)=-27475.835 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=83.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21730.773 grad(E)=0.867 E(BOND)=690.371 E(ANGL)=231.866 | | E(DIHE)=2826.171 E(IMPR)=54.714 E(VDW )=1854.205 E(ELEC)=-27476.878 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=83.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21732.843 grad(E)=1.007 E(BOND)=689.014 E(ANGL)=231.213 | | E(DIHE)=2825.934 E(IMPR)=54.982 E(VDW )=1856.892 E(ELEC)=-27479.552 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=83.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21732.843 grad(E)=0.992 E(BOND)=689.026 E(ANGL)=231.217 | | E(DIHE)=2825.937 E(IMPR)=54.963 E(VDW )=1856.852 E(ELEC)=-27479.514 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=83.606 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21733.792 grad(E)=1.465 E(BOND)=688.528 E(ANGL)=231.271 | | E(DIHE)=2825.693 E(IMPR)=55.486 E(VDW )=1859.669 E(ELEC)=-27483.316 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=83.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21734.186 grad(E)=0.884 E(BOND)=688.582 E(ANGL)=231.181 | | E(DIHE)=2825.775 E(IMPR)=54.793 E(VDW )=1858.666 E(ELEC)=-27481.982 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=83.629 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21735.720 grad(E)=0.576 E(BOND)=688.610 E(ANGL)=231.531 | | E(DIHE)=2825.623 E(IMPR)=54.315 E(VDW )=1860.125 E(ELEC)=-27484.877 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=83.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21736.097 grad(E)=0.758 E(BOND)=688.886 E(ANGL)=231.980 | | E(DIHE)=2825.515 E(IMPR)=54.300 E(VDW )=1861.315 E(ELEC)=-27487.189 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=83.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21737.724 grad(E)=0.787 E(BOND)=688.699 E(ANGL)=232.250 | | E(DIHE)=2825.288 E(IMPR)=54.399 E(VDW )=1863.339 E(ELEC)=-27490.777 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=84.000 | | 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 =-21737.764 grad(E)=0.922 E(BOND)=688.736 E(ANGL)=232.343 | | E(DIHE)=2825.249 E(IMPR)=54.544 E(VDW )=1863.719 E(ELEC)=-27491.437 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=84.040 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21739.014 grad(E)=1.073 E(BOND)=688.536 E(ANGL)=232.132 | | E(DIHE)=2825.064 E(IMPR)=54.808 E(VDW )=1866.190 E(ELEC)=-27495.023 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=84.319 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21739.097 grad(E)=0.838 E(BOND)=688.519 E(ANGL)=232.136 | | E(DIHE)=2825.099 E(IMPR)=54.530 E(VDW )=1865.689 E(ELEC)=-27494.306 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=84.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21740.734 grad(E)=0.562 E(BOND)=688.307 E(ANGL)=231.446 | | E(DIHE)=2825.030 E(IMPR)=54.245 E(VDW )=1867.355 E(ELEC)=-27496.662 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=84.421 | | 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= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.242 grad(E)=0.752 E(BOND)=688.448 E(ANGL)=231.017 | | E(DIHE)=2824.977 E(IMPR)=54.359 E(VDW )=1868.968 E(ELEC)=-27498.886 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=84.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21743.084 grad(E)=0.753 E(BOND)=689.727 E(ANGL)=230.969 | | E(DIHE)=2824.747 E(IMPR)=54.454 E(VDW )=1871.765 E(ELEC)=-27504.760 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=84.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21743.091 grad(E)=0.804 E(BOND)=689.851 E(ANGL)=230.990 | | E(DIHE)=2824.732 E(IMPR)=54.514 E(VDW )=1871.964 E(ELEC)=-27505.168 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=84.722 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21743.744 grad(E)=1.521 E(BOND)=691.657 E(ANGL)=231.401 | | E(DIHE)=2824.479 E(IMPR)=55.519 E(VDW )=1875.131 E(ELEC)=-27511.951 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=84.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21744.214 grad(E)=0.868 E(BOND)=690.832 E(ANGL)=231.158 | | E(DIHE)=2824.576 E(IMPR)=54.621 E(VDW )=1873.873 E(ELEC)=-27509.290 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=84.777 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21745.595 grad(E)=0.617 E(BOND)=691.675 E(ANGL)=231.104 | | E(DIHE)=2824.553 E(IMPR)=54.438 E(VDW )=1875.790 E(ELEC)=-27513.172 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=84.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21745.672 grad(E)=0.759 E(BOND)=692.013 E(ANGL)=231.138 | | E(DIHE)=2824.549 E(IMPR)=54.566 E(VDW )=1876.373 E(ELEC)=-27514.333 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=84.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21747.057 grad(E)=0.692 E(BOND)=692.031 E(ANGL)=230.555 | | E(DIHE)=2824.686 E(IMPR)=54.283 E(VDW )=1878.240 E(ELEC)=-27516.952 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=84.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21747.141 grad(E)=0.879 E(BOND)=692.122 E(ANGL)=230.426 | | E(DIHE)=2824.732 E(IMPR)=54.385 E(VDW )=1878.839 E(ELEC)=-27517.778 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=84.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21748.431 grad(E)=0.924 E(BOND)=691.793 E(ANGL)=229.823 | | E(DIHE)=2824.736 E(IMPR)=54.374 E(VDW )=1881.333 E(ELEC)=-27520.623 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=84.770 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.450 grad(E)=0.817 E(BOND)=691.800 E(ANGL)=229.869 | | E(DIHE)=2824.734 E(IMPR)=54.272 E(VDW )=1881.057 E(ELEC)=-27520.314 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=84.773 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21750.019 grad(E)=0.561 E(BOND)=691.672 E(ANGL)=229.688 | | E(DIHE)=2824.582 E(IMPR)=54.174 E(VDW )=1882.984 E(ELEC)=-27523.072 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=84.754 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21750.295 grad(E)=0.756 E(BOND)=691.809 E(ANGL)=229.718 | | E(DIHE)=2824.491 E(IMPR)=54.409 E(VDW )=1884.223 E(ELEC)=-27524.805 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=84.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21751.621 grad(E)=0.940 E(BOND)=692.038 E(ANGL)=230.017 | | E(DIHE)=2824.544 E(IMPR)=54.500 E(VDW )=1886.831 E(ELEC)=-27529.426 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=84.789 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21751.655 grad(E)=0.804 E(BOND)=691.958 E(ANGL)=229.943 | | E(DIHE)=2824.535 E(IMPR)=54.362 E(VDW )=1886.466 E(ELEC)=-27528.790 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=84.782 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.922 grad(E)=0.722 E(BOND)=691.979 E(ANGL)=230.017 | | E(DIHE)=2824.669 E(IMPR)=54.111 E(VDW )=1888.660 E(ELEC)=-27532.426 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=84.859 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21752.928 grad(E)=0.673 E(BOND)=691.956 E(ANGL)=230.000 | | E(DIHE)=2824.660 E(IMPR)=54.079 E(VDW )=1888.517 E(ELEC)=-27532.192 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=84.854 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.067 grad(E)=0.584 E(BOND)=691.209 E(ANGL)=229.562 | | E(DIHE)=2824.711 E(IMPR)=53.926 E(VDW )=1889.940 E(ELEC)=-27533.532 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=84.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21754.164 grad(E)=0.767 E(BOND)=691.012 E(ANGL)=229.453 | | E(DIHE)=2824.735 E(IMPR)=54.041 E(VDW )=1890.500 E(ELEC)=-27534.050 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=84.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.925 grad(E)=1.063 E(BOND)=690.555 E(ANGL)=228.984 | | E(DIHE)=2824.679 E(IMPR)=54.381 E(VDW )=1892.409 E(ELEC)=-27536.079 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=84.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-21755.057 grad(E)=0.737 E(BOND)=690.628 E(ANGL)=229.078 | | E(DIHE)=2824.693 E(IMPR)=54.044 E(VDW )=1891.873 E(ELEC)=-27535.517 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=84.925 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21756.197 grad(E)=0.510 E(BOND)=690.756 E(ANGL)=228.941 | | E(DIHE)=2824.556 E(IMPR)=53.930 E(VDW )=1893.072 E(ELEC)=-27537.541 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=84.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21756.394 grad(E)=0.687 E(BOND)=690.980 E(ANGL)=228.947 | | E(DIHE)=2824.476 E(IMPR)=54.106 E(VDW )=1893.828 E(ELEC)=-27538.794 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=84.872 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21757.517 grad(E)=0.807 E(BOND)=691.977 E(ANGL)=229.236 | | E(DIHE)=2824.461 E(IMPR)=54.070 E(VDW )=1895.428 E(ELEC)=-27542.686 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=84.804 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21757.518 grad(E)=0.781 E(BOND)=691.936 E(ANGL)=229.222 | | E(DIHE)=2824.461 E(IMPR)=54.049 E(VDW )=1895.376 E(ELEC)=-27542.559 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=84.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21758.513 grad(E)=0.798 E(BOND)=692.787 E(ANGL)=229.343 | | E(DIHE)=2824.588 E(IMPR)=54.040 E(VDW )=1896.899 E(ELEC)=-27546.100 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=84.757 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21758.526 grad(E)=0.711 E(BOND)=692.678 E(ANGL)=229.316 | | E(DIHE)=2824.574 E(IMPR)=53.964 E(VDW )=1896.739 E(ELEC)=-27545.734 | | E(HARM)=0.000 E(CDIH)=5.175 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21759.720 grad(E)=0.462 E(BOND)=692.873 E(ANGL)=229.061 | | E(DIHE)=2824.655 E(IMPR)=53.745 E(VDW )=1897.805 E(ELEC)=-27547.748 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=84.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21759.981 grad(E)=0.608 E(BOND)=693.207 E(ANGL)=229.003 | | E(DIHE)=2824.722 E(IMPR)=53.831 E(VDW )=1898.606 E(ELEC)=-27549.224 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=84.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21761.316 grad(E)=0.480 E(BOND)=693.224 E(ANGL)=228.433 | | E(DIHE)=2824.669 E(IMPR)=53.663 E(VDW )=1899.769 E(ELEC)=-27550.972 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=84.740 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.411 grad(E)=0.611 E(BOND)=693.376 E(ANGL)=228.326 | | E(DIHE)=2824.654 E(IMPR)=53.705 E(VDW )=1900.183 E(ELEC)=-27551.575 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=84.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-21762.020 grad(E)=1.354 E(BOND)=694.027 E(ANGL)=228.562 | | E(DIHE)=2824.757 E(IMPR)=54.483 E(VDW )=1901.579 E(ELEC)=-27555.271 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=84.746 | | 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= 120 ------ stepsize= -0.0002 ----------------------- | Etotal =-21762.319 grad(E)=0.831 E(BOND)=693.691 E(ANGL)=228.409 | | E(DIHE)=2824.717 E(IMPR)=53.866 E(VDW )=1901.061 E(ELEC)=-27553.928 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=84.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-21763.354 grad(E)=0.551 E(BOND)=694.068 E(ANGL)=228.819 | | E(DIHE)=2824.795 E(IMPR)=53.660 E(VDW )=1901.907 E(ELEC)=-27556.438 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=84.749 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21763.374 grad(E)=0.626 E(BOND)=694.165 E(ANGL)=228.910 | | E(DIHE)=2824.809 E(IMPR)=53.707 E(VDW )=1902.047 E(ELEC)=-27556.844 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=84.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21764.290 grad(E)=0.461 E(BOND)=693.848 E(ANGL)=228.981 | | E(DIHE)=2824.770 E(IMPR)=53.654 E(VDW )=1902.554 E(ELEC)=-27557.977 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=84.763 | | 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= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21764.650 grad(E)=0.680 E(BOND)=693.685 E(ANGL)=229.196 | | E(DIHE)=2824.731 E(IMPR)=53.893 E(VDW )=1903.146 E(ELEC)=-27559.253 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=84.778 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21765.294 grad(E)=1.073 E(BOND)=692.614 E(ANGL)=229.158 | | E(DIHE)=2824.511 E(IMPR)=54.490 E(VDW )=1904.310 E(ELEC)=-27560.395 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=84.829 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21765.503 grad(E)=0.681 E(BOND)=692.893 E(ANGL)=229.117 | | E(DIHE)=2824.582 E(IMPR)=54.015 E(VDW )=1903.918 E(ELEC)=-27560.020 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=84.811 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.391 grad(E)=0.580 E(BOND)=691.927 E(ANGL)=228.975 | | E(DIHE)=2824.492 E(IMPR)=54.126 E(VDW )=1904.704 E(ELEC)=-27560.564 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=84.845 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21766.393 grad(E)=0.605 E(BOND)=691.894 E(ANGL)=228.974 | | E(DIHE)=2824.488 E(IMPR)=54.153 E(VDW )=1904.739 E(ELEC)=-27560.588 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=84.847 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.322 grad(E)=0.458 E(BOND)=691.627 E(ANGL)=229.024 | | E(DIHE)=2824.544 E(IMPR)=54.137 E(VDW )=1905.384 E(ELEC)=-27561.931 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=84.846 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21767.428 grad(E)=0.611 E(BOND)=691.602 E(ANGL)=229.108 | | E(DIHE)=2824.572 E(IMPR)=54.282 E(VDW )=1905.694 E(ELEC)=-27562.560 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=84.846 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21768.185 grad(E)=0.857 E(BOND)=692.096 E(ANGL)=229.463 | | E(DIHE)=2824.475 E(IMPR)=54.671 E(VDW )=1906.783 E(ELEC)=-27565.572 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=84.790 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21768.244 grad(E)=0.663 E(BOND)=691.948 E(ANGL)=229.360 | | E(DIHE)=2824.495 E(IMPR)=54.450 E(VDW )=1906.549 E(ELEC)=-27564.937 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=84.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.177 grad(E)=0.517 E(BOND)=692.379 E(ANGL)=229.514 | | E(DIHE)=2824.407 E(IMPR)=54.346 E(VDW )=1907.496 E(ELEC)=-27567.214 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=84.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21769.197 grad(E)=0.593 E(BOND)=692.489 E(ANGL)=229.563 | | E(DIHE)=2824.394 E(IMPR)=54.397 E(VDW )=1907.658 E(ELEC)=-27567.594 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=84.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.874 grad(E)=0.769 E(BOND)=692.510 E(ANGL)=229.468 | | E(DIHE)=2824.401 E(IMPR)=54.448 E(VDW )=1908.634 E(ELEC)=-27569.068 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=84.635 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21769.883 grad(E)=0.690 E(BOND)=692.495 E(ANGL)=229.469 | | E(DIHE)=2824.400 E(IMPR)=54.392 E(VDW )=1908.536 E(ELEC)=-27568.922 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=84.643 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21770.703 grad(E)=0.462 E(BOND)=692.493 E(ANGL)=229.293 | | E(DIHE)=2824.440 E(IMPR)=54.203 E(VDW )=1909.476 E(ELEC)=-27570.193 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=84.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21770.737 grad(E)=0.550 E(BOND)=692.538 E(ANGL)=229.278 | | E(DIHE)=2824.451 E(IMPR)=54.243 E(VDW )=1909.710 E(ELEC)=-27570.503 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=84.548 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21771.490 grad(E)=0.426 E(BOND)=692.743 E(ANGL)=229.175 | | E(DIHE)=2824.473 E(IMPR)=54.174 E(VDW )=1910.556 E(ELEC)=-27572.142 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=84.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21771.628 grad(E)=0.604 E(BOND)=692.978 E(ANGL)=229.171 | | E(DIHE)=2824.490 E(IMPR)=54.294 E(VDW )=1911.112 E(ELEC)=-27573.202 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=84.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21772.191 grad(E)=0.859 E(BOND)=694.121 E(ANGL)=229.579 | | E(DIHE)=2824.484 E(IMPR)=54.421 E(VDW )=1912.456 E(ELEC)=-27576.781 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=84.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21772.279 grad(E)=0.605 E(BOND)=693.768 E(ANGL)=229.437 | | E(DIHE)=2824.485 E(IMPR)=54.232 E(VDW )=1912.090 E(ELEC)=-27575.818 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=84.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21773.064 grad(E)=0.437 E(BOND)=694.357 E(ANGL)=229.710 | | E(DIHE)=2824.429 E(IMPR)=54.099 E(VDW )=1913.014 E(ELEC)=-27578.151 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=84.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21773.101 grad(E)=0.528 E(BOND)=694.562 E(ANGL)=229.813 | | E(DIHE)=2824.415 E(IMPR)=54.150 E(VDW )=1913.266 E(ELEC)=-27578.777 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=84.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21773.940 grad(E)=0.394 E(BOND)=694.368 E(ANGL)=229.562 | | E(DIHE)=2824.380 E(IMPR)=54.001 E(VDW )=1914.129 E(ELEC)=-27579.830 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=84.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21774.044 grad(E)=0.529 E(BOND)=694.373 E(ANGL)=229.501 | | E(DIHE)=2824.366 E(IMPR)=54.057 E(VDW )=1914.564 E(ELEC)=-27580.347 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=84.400 | | 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= 147 ------ stepsize= 0.0004 ----------------------- | Etotal =-21774.741 grad(E)=0.846 E(BOND)=693.643 E(ANGL)=228.757 | | E(DIHE)=2824.319 E(IMPR)=54.327 E(VDW )=1915.892 E(ELEC)=-27581.327 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=84.449 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21774.792 grad(E)=0.662 E(BOND)=693.746 E(ANGL)=228.880 | | E(DIHE)=2824.328 E(IMPR)=54.167 E(VDW )=1915.614 E(ELEC)=-27581.126 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=84.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.358 grad(E)=0.674 E(BOND)=693.443 E(ANGL)=228.665 | | E(DIHE)=2824.299 E(IMPR)=54.172 E(VDW )=1916.607 E(ELEC)=-27582.306 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=84.504 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21775.394 grad(E)=0.528 E(BOND)=693.475 E(ANGL)=228.690 | | E(DIHE)=2824.304 E(IMPR)=54.076 E(VDW )=1916.411 E(ELEC)=-27582.078 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=84.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.979 grad(E)=0.375 E(BOND)=693.564 E(ANGL)=228.865 | | E(DIHE)=2824.302 E(IMPR)=53.977 E(VDW )=1916.837 E(ELEC)=-27583.238 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=84.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21776.200 grad(E)=0.531 E(BOND)=693.800 E(ANGL)=229.147 | | E(DIHE)=2824.305 E(IMPR)=54.026 E(VDW )=1917.314 E(ELEC)=-27584.508 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=84.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21776.496 grad(E)=1.003 E(BOND)=693.796 E(ANGL)=229.228 | | E(DIHE)=2824.259 E(IMPR)=54.581 E(VDW )=1918.251 E(ELEC)=-27586.351 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=84.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21776.693 grad(E)=0.579 E(BOND)=693.747 E(ANGL)=229.166 | | E(DIHE)=2824.275 E(IMPR)=54.144 E(VDW )=1917.884 E(ELEC)=-27585.639 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=84.653 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21777.336 grad(E)=0.374 E(BOND)=693.395 E(ANGL)=228.941 | | E(DIHE)=2824.203 E(IMPR)=54.111 E(VDW )=1918.470 E(ELEC)=-27586.242 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=84.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21777.402 grad(E)=0.473 E(BOND)=693.308 E(ANGL)=228.884 | | E(DIHE)=2824.174 E(IMPR)=54.191 E(VDW )=1918.728 E(ELEC)=-27586.502 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=84.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.071 grad(E)=0.345 E(BOND)=693.015 E(ANGL)=228.593 | | E(DIHE)=2824.105 E(IMPR)=54.055 E(VDW )=1919.210 E(ELEC)=-27586.929 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=84.783 | | 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= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.212 grad(E)=0.485 E(BOND)=692.916 E(ANGL)=228.455 | | E(DIHE)=2824.060 E(IMPR)=54.094 E(VDW )=1919.561 E(ELEC)=-27587.229 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=84.822 | | 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= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21778.889 grad(E)=0.616 E(BOND)=693.342 E(ANGL)=228.652 | | E(DIHE)=2824.047 E(IMPR)=54.102 E(VDW )=1920.453 E(ELEC)=-27589.483 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=84.908 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21778.908 grad(E)=0.525 E(BOND)=693.250 E(ANGL)=228.604 | | E(DIHE)=2824.048 E(IMPR)=54.046 E(VDW )=1920.325 E(ELEC)=-27589.167 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=84.896 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21779.265 grad(E)=0.834 E(BOND)=693.864 E(ANGL)=229.119 | | E(DIHE)=2823.974 E(IMPR)=54.304 E(VDW )=1921.116 E(ELEC)=-27591.673 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=84.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21779.376 grad(E)=0.535 E(BOND)=693.623 E(ANGL)=228.925 | | E(DIHE)=2823.997 E(IMPR)=54.065 E(VDW )=1920.854 E(ELEC)=-27590.853 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=84.920 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.935 grad(E)=0.421 E(BOND)=693.953 E(ANGL)=229.163 | | E(DIHE)=2823.944 E(IMPR)=54.007 E(VDW )=1921.351 E(ELEC)=-27592.385 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=84.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21779.957 grad(E)=0.506 E(BOND)=694.063 E(ANGL)=229.239 | | E(DIHE)=2823.932 E(IMPR)=54.052 E(VDW )=1921.473 E(ELEC)=-27592.754 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=84.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21780.462 grad(E)=0.550 E(BOND)=694.140 E(ANGL)=229.146 | | E(DIHE)=2823.869 E(IMPR)=54.049 E(VDW )=1921.979 E(ELEC)=-27593.654 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=84.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21780.462 grad(E)=0.536 E(BOND)=694.136 E(ANGL)=229.146 | | E(DIHE)=2823.871 E(IMPR)=54.041 E(VDW )=1921.966 E(ELEC)=-27593.632 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=84.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.080 grad(E)=0.381 E(BOND)=694.045 E(ANGL)=228.849 | | E(DIHE)=2823.799 E(IMPR)=53.982 E(VDW )=1922.401 E(ELEC)=-27594.114 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=84.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21781.112 grad(E)=0.464 E(BOND)=694.061 E(ANGL)=228.790 | | E(DIHE)=2823.780 E(IMPR)=54.032 E(VDW )=1922.528 E(ELEC)=-27594.249 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=84.810 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21781.628 grad(E)=0.504 E(BOND)=693.992 E(ANGL)=228.734 | | E(DIHE)=2823.848 E(IMPR)=54.082 E(VDW )=1922.871 E(ELEC)=-27595.065 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=84.771 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21781.631 grad(E)=0.539 E(BOND)=693.995 E(ANGL)=228.735 | | E(DIHE)=2823.853 E(IMPR)=54.105 E(VDW )=1922.896 E(ELEC)=-27595.122 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=84.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.104 grad(E)=0.487 E(BOND)=694.142 E(ANGL)=229.040 | | E(DIHE)=2823.933 E(IMPR)=54.014 E(VDW )=1923.178 E(ELEC)=-27596.291 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=84.727 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21782.108 grad(E)=0.446 E(BOND)=694.121 E(ANGL)=229.010 | | E(DIHE)=2823.927 E(IMPR)=53.997 E(VDW )=1923.155 E(ELEC)=-27596.198 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=84.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.601 grad(E)=0.314 E(BOND)=694.158 E(ANGL)=229.214 | | E(DIHE)=2823.904 E(IMPR)=53.881 E(VDW )=1923.254 E(ELEC)=-27596.848 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=84.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.771 grad(E)=0.439 E(BOND)=694.304 E(ANGL)=229.491 | | E(DIHE)=2823.883 E(IMPR)=53.904 E(VDW )=1923.364 E(ELEC)=-27597.512 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=84.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-21783.335 grad(E)=0.498 E(BOND)=693.742 E(ANGL)=229.414 | | E(DIHE)=2823.883 E(IMPR)=53.806 E(VDW )=1923.393 E(ELEC)=-27597.352 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=84.628 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21783.343 grad(E)=0.443 E(BOND)=693.782 E(ANGL)=229.410 | | E(DIHE)=2823.882 E(IMPR)=53.783 E(VDW )=1923.389 E(ELEC)=-27597.370 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=84.632 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21783.641 grad(E)=0.816 E(BOND)=693.229 E(ANGL)=229.031 | | E(DIHE)=2823.955 E(IMPR)=54.105 E(VDW )=1923.285 E(ELEC)=-27597.042 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=84.616 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21783.729 grad(E)=0.533 E(BOND)=693.372 E(ANGL)=229.132 | | E(DIHE)=2823.931 E(IMPR)=53.880 E(VDW )=1923.316 E(ELEC)=-27597.149 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=84.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.188 grad(E)=0.350 E(BOND)=693.205 E(ANGL)=228.961 | | E(DIHE)=2823.980 E(IMPR)=53.863 E(VDW )=1923.206 E(ELEC)=-27597.194 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=84.616 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21784.204 grad(E)=0.411 E(BOND)=693.189 E(ANGL)=228.935 | | E(DIHE)=2823.992 E(IMPR)=53.908 E(VDW )=1923.183 E(ELEC)=-27597.204 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=84.615 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.627 grad(E)=0.308 E(BOND)=693.536 E(ANGL)=229.065 | | E(DIHE)=2823.996 E(IMPR)=53.884 E(VDW )=1923.074 E(ELEC)=-27597.931 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=84.603 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.762 grad(E)=0.455 E(BOND)=693.963 E(ANGL)=229.252 | | E(DIHE)=2824.003 E(IMPR)=53.965 E(VDW )=1922.974 E(ELEC)=-27598.633 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=84.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21784.924 grad(E)=0.849 E(BOND)=694.860 E(ANGL)=229.352 | | E(DIHE)=2823.952 E(IMPR)=54.321 E(VDW )=1922.727 E(ELEC)=-27599.806 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21785.089 grad(E)=0.460 E(BOND)=694.454 E(ANGL)=229.289 | | E(DIHE)=2823.972 E(IMPR)=54.003 E(VDW )=1922.827 E(ELEC)=-27599.321 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=84.558 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21785.547 grad(E)=0.297 E(BOND)=694.654 E(ANGL)=229.098 | | E(DIHE)=2823.917 E(IMPR)=53.958 E(VDW )=1922.666 E(ELEC)=-27599.517 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=84.509 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21785.637 grad(E)=0.385 E(BOND)=694.866 E(ANGL)=229.015 | | E(DIHE)=2823.882 E(IMPR)=54.012 E(VDW )=1922.561 E(ELEC)=-27599.648 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=84.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21786.134 grad(E)=0.323 E(BOND)=694.544 E(ANGL)=228.752 | | E(DIHE)=2823.935 E(IMPR)=53.942 E(VDW )=1922.423 E(ELEC)=-27599.360 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=84.448 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21786.180 grad(E)=0.425 E(BOND)=694.464 E(ANGL)=228.677 | | E(DIHE)=2823.959 E(IMPR)=53.977 E(VDW )=1922.371 E(ELEC)=-27599.241 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=84.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21786.465 grad(E)=0.728 E(BOND)=694.516 E(ANGL)=228.761 | | E(DIHE)=2823.948 E(IMPR)=54.176 E(VDW )=1922.105 E(ELEC)=-27599.621 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=84.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21786.549 grad(E)=0.474 E(BOND)=694.465 E(ANGL)=228.714 | | E(DIHE)=2823.950 E(IMPR)=53.997 E(VDW )=1922.188 E(ELEC)=-27599.500 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=84.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21786.928 grad(E)=0.405 E(BOND)=694.620 E(ANGL)=228.868 | | E(DIHE)=2823.925 E(IMPR)=54.023 E(VDW )=1921.957 E(ELEC)=-27600.038 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=84.500 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21786.929 grad(E)=0.418 E(BOND)=694.628 E(ANGL)=228.875 | | E(DIHE)=2823.925 E(IMPR)=54.031 E(VDW )=1921.949 E(ELEC)=-27600.055 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=84.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.294 grad(E)=0.345 E(BOND)=694.625 E(ANGL)=228.864 | | E(DIHE)=2823.939 E(IMPR)=54.102 E(VDW )=1921.726 E(ELEC)=-27600.327 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=84.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21787.316 grad(E)=0.432 E(BOND)=694.646 E(ANGL)=228.874 | | E(DIHE)=2823.945 E(IMPR)=54.177 E(VDW )=1921.659 E(ELEC)=-27600.411 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=84.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.641 grad(E)=0.474 E(BOND)=694.339 E(ANGL)=228.693 | | E(DIHE)=2823.951 E(IMPR)=54.325 E(VDW )=1921.355 E(ELEC)=-27600.106 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=84.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21787.650 grad(E)=0.403 E(BOND)=694.371 E(ANGL)=228.712 | | E(DIHE)=2823.950 E(IMPR)=54.270 E(VDW )=1921.396 E(ELEC)=-27600.148 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=84.569 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21788.021 grad(E)=0.307 E(BOND)=693.824 E(ANGL)=228.508 | | E(DIHE)=2823.921 E(IMPR)=54.197 E(VDW )=1921.140 E(ELEC)=-27599.384 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=84.561 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21788.056 grad(E)=0.399 E(BOND)=693.627 E(ANGL)=228.445 | | E(DIHE)=2823.910 E(IMPR)=54.224 E(VDW )=1921.034 E(ELEC)=-27599.061 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=84.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21788.363 grad(E)=0.540 E(BOND)=693.367 E(ANGL)=228.423 | | E(DIHE)=2823.847 E(IMPR)=54.197 E(VDW )=1920.640 E(ELEC)=-27598.605 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=84.528 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21788.382 grad(E)=0.428 E(BOND)=693.403 E(ANGL)=228.418 | | E(DIHE)=2823.859 E(IMPR)=54.150 E(VDW )=1920.716 E(ELEC)=-27598.694 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.904 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.904 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.904 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.317 E(NOE)= 5.014 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.904 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.847 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.371 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.231 E(NOE)= 2.664 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.317 E(NOE)= 5.014 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.202 E(NOE)= 2.050 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.755 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.205 E(NOE)= 2.111 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.553 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.203 E(NOE)= 2.059 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.904 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (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= 2.918 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.118 E(NOE)= 0.695 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.957 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.157 E(NOE)= 1.225 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.851 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.847 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.162 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.401 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.161 E(NOE)= 1.293 ========== spectrum 1 restraint 54 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.505 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.145 E(NOE)= 1.056 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.582 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.132 E(NOE)= 0.865 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.861 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.371 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.231 E(NOE)= 2.664 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.221 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.111 E(NOE)= 0.613 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.317 E(NOE)= 5.014 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.623 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.103 E(NOE)= 0.530 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.517 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.172 E(NOE)= 1.488 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.846 ========== 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)= 2.050 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.755 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.205 E(NOE)= 2.111 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.884 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.124 E(NOE)= 0.769 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.329 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.159 E(NOE)= 1.263 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.819 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.119 E(NOE)= 0.709 ========== spectrum 1 restraint 211 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.387 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.117 E(NOE)= 0.685 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.917 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.147 E(NOE)= 1.077 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.224 ========== spectrum 1 restraint 340 ========== set-i-atoms 79 GLU HN set-j-atoms 81 LYS HG1 81 LYS HG2 R= 5.893 NOE= 0.00 (- 0.00/+ 5.79) Delta= -0.103 E(NOE)= 0.532 ========== 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)= 0.519 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.858 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.475 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 668 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB1 R= 3.842 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.142 E(NOE)= 1.006 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.753 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.174 E(NOE)= 1.518 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.498 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.198 E(NOE)= 1.963 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.231 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.630 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.150 E(NOE)= 1.127 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.370 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.160 E(NOE)= 1.287 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.400 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.160 E(NOE)= 1.274 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.524 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.771 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.247 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.167 E(NOE)= 1.400 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.637 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.553 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.203 E(NOE)= 2.059 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.904 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.255 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.155 E(NOE)= 1.207 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 45 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(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 $RMS_NOE set to 0.339365E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.395 Energy= 0.010 C= 1.000 Equil= 132.000 Delta= 5.605 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.681 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.681391 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.269 1.329 -0.060 0.898 250.000 ( 40 N | 40 CA ) 1.381 1.458 -0.077 1.468 250.000 ( 76 C | 77 N ) 1.277 1.329 -0.052 0.673 250.000 ( 95 C | 96 N ) 1.278 1.329 -0.051 0.656 250.000 ( 97 N | 97 CA ) 1.398 1.458 -0.060 0.902 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187147E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 31 HN | 31 N | 31 CA ) 113.676 119.237 -5.561 0.471 50.000 ( 31 CA | 31 CB | 31 HB2 ) 102.834 109.283 -6.449 0.633 50.000 ( 30 C | 31 N | 31 HN ) 124.262 119.249 5.013 0.383 50.000 ( 38 HN | 38 N | 38 CA ) 113.570 119.237 -5.667 0.489 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.439 108.724 -6.285 0.602 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.948 108.693 6.255 0.596 50.000 ( 40 HN | 40 N | 40 CA ) 113.601 119.237 -5.635 0.484 50.000 ( 40 CA | 40 CB | 40 HB2 ) 103.528 109.283 -5.755 0.504 50.000 ( 74 HN | 74 N | 74 CA ) 113.325 119.237 -5.912 0.532 50.000 ( 74 CE | 74 NZ | 74 HZ2 ) 115.424 109.469 5.955 0.540 50.000 ( 80 HN | 80 N | 80 CA ) 113.474 119.237 -5.763 0.506 50.000 ( 79 C | 80 N | 80 HN ) 124.273 119.249 5.024 0.384 50.000 ( 98 HA | 98 CA | 98 C ) 115.303 108.991 6.312 0.607 50.000 ( 100 N | 100 CA | 100 HA ) 102.925 108.051 -5.126 0.400 50.000 ( 106 CE | 106 NZ | 106 HZ2 ) 114.872 109.469 5.403 0.445 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.158 109.283 -7.125 0.773 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 118.627 125.505 -6.878 0.721 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.221 125.190 -5.969 0.543 50.000 ( 123 HN | 123 N | 123 CA ) 113.386 119.237 -5.851 0.521 50.000 ( 122 C | 123 N | 123 HN ) 125.027 119.249 5.778 0.508 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.040 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03981 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) -172.363 180.000 -7.637 1.777 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 171.249 180.000 8.751 2.333 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.469 180.000 5.531 0.932 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.822 180.000 -5.178 0.817 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.756 180.000 -5.244 0.838 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.244 180.000 -5.756 1.009 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.929 180.000 5.071 0.783 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.859 180.000 5.141 0.805 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.828 180.000 -5.172 0.815 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.788 180.000 -6.212 1.176 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 171.556 180.000 8.444 2.172 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.203 180.000 -5.797 1.024 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.810 180.000 -6.190 1.167 100.000 0 ( 115 CA | 115 C | 116 N | 116 CA ) 174.726 180.000 5.274 0.847 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.798 180.000 5.202 0.824 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.143 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14291 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 true EVALUATE: symbol $ACCEPT set to 2.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4023 atoms have been selected out of 5983 SELRPN: 4023 atoms have been selected out of 5983 SELRPN: 4023 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5983 SELRPN: 1960 atoms have been selected out of 5983 SELRPN: 1960 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12069 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21941.159 grad(E)=2.527 E(BOND)=693.403 E(ANGL)=127.738 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1920.716 E(ELEC)=-27598.694 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4190 ----------------------- | Etotal =1178.389 grad(E)=101.245 E(BOND)=10381.846 E(ANGL)=14187.200 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=2464.509 E(ELEC)=-28770.845 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-21941.266 grad(E)=2.531 E(BOND)=694.853 E(ANGL)=128.706 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1920.662 E(ELEC)=-27601.165 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21941.446 grad(E)=2.529 E(BOND)=694.745 E(ANGL)=128.346 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1920.517 E(ELEC)=-27600.733 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-21941.622 grad(E)=2.536 E(BOND)=694.640 E(ANGL)=127.574 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1920.195 E(ELEC)=-27599.709 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21942.186 grad(E)=2.530 E(BOND)=694.696 E(ANGL)=127.400 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1919.649 E(ELEC)=-27599.610 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-21942.482 grad(E)=2.533 E(BOND)=695.086 E(ANGL)=127.224 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1918.979 E(ELEC)=-27599.448 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-21941.758 grad(E)=2.651 E(BOND)=698.104 E(ANGL)=132.665 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1918.018 E(ELEC)=-27606.224 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-21942.676 grad(E)=2.534 E(BOND)=695.918 E(ANGL)=128.656 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1918.656 E(ELEC)=-27601.585 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21942.919 grad(E)=2.527 E(BOND)=693.682 E(ANGL)=128.106 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1918.205 E(ELEC)=-27598.590 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21942.935 grad(E)=2.528 E(BOND)=692.982 E(ANGL)=127.941 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1918.057 E(ELEC)=-27597.594 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21943.084 grad(E)=2.527 E(BOND)=692.797 E(ANGL)=127.868 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1917.729 E(ELEC)=-27597.156 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0053 ----------------------- | Etotal =-21943.663 grad(E)=2.551 E(BOND)=691.608 E(ANGL)=127.428 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1915.127 E(ELEC)=-27593.505 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-21944.003 grad(E)=2.555 E(BOND)=694.100 E(ANGL)=129.121 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1912.614 E(ELEC)=-27595.517 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0002 ----------------------- | Etotal =-21944.138 grad(E)=2.535 E(BOND)=693.169 E(ANGL)=128.383 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1913.460 E(ELEC)=-27594.828 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21944.363 grad(E)=2.526 E(BOND)=693.063 E(ANGL)=128.008 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1912.929 E(ELEC)=-27594.042 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21944.381 grad(E)=2.526 E(BOND)=693.076 E(ANGL)=127.877 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1912.736 E(ELEC)=-27593.748 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21944.468 grad(E)=2.526 E(BOND)=693.453 E(ANGL)=127.918 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1912.577 E(ELEC)=-27594.094 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0041 ----------------------- | Etotal =-21944.779 grad(E)=2.552 E(BOND)=696.442 E(ANGL)=128.424 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1911.399 E(ELEC)=-27596.723 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0003 ----------------------- | Etotal =-21945.341 grad(E)=2.531 E(BOND)=697.916 E(ANGL)=127.808 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1910.080 E(ELEC)=-27596.823 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21945.455 grad(E)=2.530 E(BOND)=699.047 E(ANGL)=127.491 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1909.207 E(ELEC)=-27596.878 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21945.676 grad(E)=2.526 E(BOND)=695.896 E(ANGL)=127.374 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1908.668 E(ELEC)=-27593.291 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-21945.722 grad(E)=2.528 E(BOND)=693.734 E(ANGL)=127.300 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1908.289 E(ELEC)=-27590.723 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0009 ----------------------- | Etotal =-21945.812 grad(E)=2.536 E(BOND)=692.593 E(ANGL)=129.689 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1907.753 E(ELEC)=-27591.526 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0003 ----------------------- | Etotal =-21945.832 grad(E)=2.529 E(BOND)=692.918 E(ANGL)=128.946 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1907.912 E(ELEC)=-27591.286 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21945.981 grad(E)=2.527 E(BOND)=690.111 E(ANGL)=128.386 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1907.435 E(ELEC)=-27587.591 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21946.003 grad(E)=2.529 E(BOND)=688.564 E(ANGL)=128.086 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1907.168 E(ELEC)=-27585.500 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-21946.290 grad(E)=2.528 E(BOND)=688.823 E(ANGL)=127.882 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1906.765 E(ELEC)=-27585.438 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0036 ----------------------- | Etotal =-21946.943 grad(E)=2.534 E(BOND)=690.511 E(ANGL)=126.984 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1904.920 E(ELEC)=-27585.038 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0023 ----------------------- | Etotal =-21940.385 grad(E)=3.177 E(BOND)=712.826 E(ANGL)=143.400 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1903.206 E(ELEC)=-27615.496 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21947.048 grad(E)=2.527 E(BOND)=692.837 E(ANGL)=128.171 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1904.706 E(ELEC)=-27588.440 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-21947.094 grad(E)=2.526 E(BOND)=693.120 E(ANGL)=128.145 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1904.629 E(ELEC)=-27588.666 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0019 ----------------------- | Etotal =-21947.255 grad(E)=2.532 E(BOND)=695.371 E(ANGL)=127.970 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1904.068 E(ELEC)=-27590.343 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21947.597 grad(E)=2.530 E(BOND)=696.218 E(ANGL)=127.531 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1903.285 E(ELEC)=-27590.309 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-21947.846 grad(E)=2.543 E(BOND)=697.970 E(ANGL)=126.846 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1901.880 E(ELEC)=-27590.221 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-21947.921 grad(E)=2.559 E(BOND)=698.174 E(ANGL)=127.776 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1899.697 E(ELEC)=-27589.246 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0003 ----------------------- | Etotal =-21948.162 grad(E)=2.530 E(BOND)=697.984 E(ANGL)=127.190 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1900.697 E(ELEC)=-27589.711 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-21948.309 grad(E)=2.526 E(BOND)=695.801 E(ANGL)=127.593 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1900.289 E(ELEC)=-27587.671 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21948.335 grad(E)=2.528 E(BOND)=694.458 E(ANGL)=127.870 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1900.032 E(ELEC)=-27586.373 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-21948.488 grad(E)=2.526 E(BOND)=691.442 E(ANGL)=128.259 | | E(DIHE)=2823.859 E(IMPR)=2.053 E(VDW )=1899.709 E(ELEC)=-27583.577 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5983 X-PLOR> vector do (refx=x) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17949 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15061 exclusions, 5043 interactions(1-4) and 10018 GB exclusions NBONDS: found 779558 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 =-24207.575 grad(E)=2.295 E(BOND)=691.442 E(ANGL)=128.259 | | E(DIHE)=564.772 E(IMPR)=2.053 E(VDW )=1899.709 E(ELEC)=-27583.577 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24216.688 grad(E)=1.933 E(BOND)=687.821 E(ANGL)=128.549 | | E(DIHE)=564.997 E(IMPR)=2.153 E(VDW )=1898.119 E(ELEC)=-27586.938 | | E(HARM)=0.010 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=84.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24236.542 grad(E)=2.268 E(BOND)=684.515 E(ANGL)=135.177 | | E(DIHE)=566.176 E(IMPR)=2.785 E(VDW )=1891.067 E(ELEC)=-27602.547 | | E(HARM)=0.321 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=83.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24266.762 grad(E)=1.695 E(BOND)=680.799 E(ANGL)=150.513 | | E(DIHE)=566.519 E(IMPR)=4.583 E(VDW )=1882.929 E(ELEC)=-27633.681 | | E(HARM)=1.419 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=77.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24266.910 grad(E)=1.836 E(BOND)=681.979 E(ANGL)=152.097 | | E(DIHE)=566.551 E(IMPR)=4.755 E(VDW )=1882.373 E(ELEC)=-27636.008 | | E(HARM)=1.539 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=76.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24291.556 grad(E)=1.609 E(BOND)=679.528 E(ANGL)=156.387 | | E(DIHE)=567.537 E(IMPR)=7.235 E(VDW )=1872.574 E(ELEC)=-27652.347 | | E(HARM)=2.978 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=72.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24294.560 grad(E)=2.169 E(BOND)=683.829 E(ANGL)=160.710 | | E(DIHE)=568.098 E(IMPR)=8.802 E(VDW )=1868.074 E(ELEC)=-27660.570 | | E(HARM)=4.002 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=69.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24308.124 grad(E)=2.219 E(BOND)=690.631 E(ANGL)=168.056 | | E(DIHE)=569.437 E(IMPR)=14.159 E(VDW )=1853.730 E(ELEC)=-27682.354 | | E(HARM)=7.810 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=65.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-24313.019 grad(E)=1.421 E(BOND)=681.679 E(ANGL)=163.992 | | E(DIHE)=568.951 E(IMPR)=12.154 E(VDW )=1858.284 E(ELEC)=-27674.998 | | E(HARM)=6.295 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=67.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24324.771 grad(E)=1.096 E(BOND)=676.258 E(ANGL)=165.753 | | E(DIHE)=569.228 E(IMPR)=13.539 E(VDW )=1855.243 E(ELEC)=-27681.459 | | E(HARM)=7.327 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=66.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24326.477 grad(E)=1.506 E(BOND)=676.550 E(ANGL)=167.655 | | E(DIHE)=569.394 E(IMPR)=14.367 E(VDW )=1853.658 E(ELEC)=-27685.049 | | E(HARM)=7.985 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=66.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24338.089 grad(E)=1.509 E(BOND)=678.123 E(ANGL)=172.271 | | E(DIHE)=569.981 E(IMPR)=18.593 E(VDW )=1849.668 E(ELEC)=-27704.583 | | E(HARM)=11.312 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=63.506 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24338.311 grad(E)=1.330 E(BOND)=676.992 E(ANGL)=171.328 | | E(DIHE)=569.904 E(IMPR)=18.044 E(VDW )=1850.086 E(ELEC)=-27702.237 | | E(HARM)=10.860 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=63.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24348.619 grad(E)=1.088 E(BOND)=676.210 E(ANGL)=176.020 | | E(DIHE)=570.685 E(IMPR)=22.384 E(VDW )=1846.751 E(ELEC)=-27719.407 | | E(HARM)=14.687 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=61.444 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24348.793 grad(E)=1.221 E(BOND)=676.826 E(ANGL)=177.059 | | E(DIHE)=570.808 E(IMPR)=23.079 E(VDW )=1846.333 E(ELEC)=-27721.964 | | E(HARM)=15.324 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=61.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24358.344 grad(E)=1.100 E(BOND)=673.113 E(ANGL)=182.753 | | E(DIHE)=571.267 E(IMPR)=25.944 E(VDW )=1846.140 E(ELEC)=-27738.852 | | E(HARM)=18.663 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=60.594 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24358.358 grad(E)=1.141 E(BOND)=673.192 E(ANGL)=183.047 | | E(DIHE)=571.286 E(IMPR)=26.062 E(VDW )=1846.144 E(ELEC)=-27739.512 | | E(HARM)=18.805 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=60.576 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24365.797 grad(E)=1.211 E(BOND)=672.462 E(ANGL)=187.561 | | E(DIHE)=571.536 E(IMPR)=27.459 E(VDW )=1846.687 E(ELEC)=-27756.172 | | E(HARM)=21.362 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=60.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24365.883 grad(E)=1.085 E(BOND)=672.020 E(ANGL)=186.960 | | E(DIHE)=571.510 E(IMPR)=27.317 E(VDW )=1846.614 E(ELEC)=-27754.565 | | E(HARM)=21.094 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=60.674 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24373.713 grad(E)=0.931 E(BOND)=672.075 E(ANGL)=187.870 | | E(DIHE)=571.761 E(IMPR)=28.919 E(VDW )=1844.826 E(ELEC)=-27765.683 | | E(HARM)=24.062 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=60.191 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-24374.038 grad(E)=1.116 E(BOND)=673.054 E(ANGL)=188.495 | | E(DIHE)=571.829 E(IMPR)=29.339 E(VDW )=1844.438 E(ELEC)=-27768.448 | | E(HARM)=24.866 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=60.083 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24380.282 grad(E)=1.225 E(BOND)=675.048 E(ANGL)=187.797 | | E(DIHE)=571.931 E(IMPR)=31.456 E(VDW )=1841.925 E(ELEC)=-27779.451 | | E(HARM)=29.315 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=59.208 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-24380.650 grad(E)=0.972 E(BOND)=673.751 E(ANGL)=187.560 | | E(DIHE)=571.908 E(IMPR)=31.032 E(VDW )=1842.354 E(ELEC)=-27777.352 | | E(HARM)=28.407 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=59.365 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24387.698 grad(E)=0.761 E(BOND)=671.259 E(ANGL)=187.153 | | E(DIHE)=572.201 E(IMPR)=31.043 E(VDW )=1840.387 E(ELEC)=-27781.574 | | E(HARM)=30.373 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=59.576 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-24388.671 grad(E)=1.048 E(BOND)=671.550 E(ANGL)=187.651 | | E(DIHE)=572.365 E(IMPR)=31.086 E(VDW )=1839.458 E(ELEC)=-27783.813 | | E(HARM)=31.530 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=59.710 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-24391.355 grad(E)=1.590 E(BOND)=673.210 E(ANGL)=190.757 | | E(DIHE)=572.834 E(IMPR)=31.136 E(VDW )=1836.829 E(ELEC)=-27793.695 | | E(HARM)=35.072 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=60.283 | | 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= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-24393.491 grad(E)=0.861 E(BOND)=670.409 E(ANGL)=188.938 | | E(DIHE)=572.640 E(IMPR)=31.084 E(VDW )=1837.790 E(ELEC)=-27789.754 | | E(HARM)=33.569 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=60.036 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24397.740 grad(E)=0.627 E(BOND)=668.765 E(ANGL)=189.323 | | E(DIHE)=573.040 E(IMPR)=31.610 E(VDW )=1836.602 E(ELEC)=-27794.375 | | E(HARM)=35.486 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=60.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-24398.418 grad(E)=0.806 E(BOND)=668.645 E(ANGL)=189.993 | | E(DIHE)=573.275 E(IMPR)=31.938 E(VDW )=1835.975 E(ELEC)=-27797.042 | | E(HARM)=36.662 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=60.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24401.442 grad(E)=1.039 E(BOND)=668.863 E(ANGL)=192.264 | | E(DIHE)=574.073 E(IMPR)=32.860 E(VDW )=1834.107 E(ELEC)=-27804.668 | | E(HARM)=39.700 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=59.665 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24401.751 grad(E)=0.781 E(BOND)=668.145 E(ANGL)=191.534 | | E(DIHE)=573.883 E(IMPR)=32.636 E(VDW )=1834.519 E(ELEC)=-27802.889 | | E(HARM)=38.964 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=59.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24405.636 grad(E)=0.599 E(BOND)=668.479 E(ANGL)=194.546 | | E(DIHE)=574.408 E(IMPR)=33.313 E(VDW )=1833.156 E(ELEC)=-27811.817 | | E(HARM)=41.188 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=59.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24405.831 grad(E)=0.730 E(BOND)=669.043 E(ANGL)=195.611 | | E(DIHE)=574.557 E(IMPR)=33.513 E(VDW )=1832.803 E(ELEC)=-27814.305 | | E(HARM)=41.840 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=59.102 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-24408.340 grad(E)=0.946 E(BOND)=668.728 E(ANGL)=199.859 | | E(DIHE)=575.235 E(IMPR)=34.291 E(VDW )=1830.955 E(ELEC)=-27822.181 | | E(HARM)=44.401 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=58.615 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-24408.557 grad(E)=0.732 E(BOND)=668.310 E(ANGL)=198.763 | | E(DIHE)=575.082 E(IMPR)=34.111 E(VDW )=1831.344 E(ELEC)=-27820.440 | | E(HARM)=43.814 E(CDIH)=1.742 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24411.548 grad(E)=0.600 E(BOND)=667.322 E(ANGL)=201.417 | | E(DIHE)=575.482 E(IMPR)=34.972 E(VDW )=1829.379 E(ELEC)=-27826.140 | | E(HARM)=45.901 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=58.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24411.589 grad(E)=0.665 E(BOND)=667.396 E(ANGL)=201.847 | | E(DIHE)=575.536 E(IMPR)=35.092 E(VDW )=1829.130 E(ELEC)=-27826.895 | | E(HARM)=46.190 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=58.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24413.995 grad(E)=0.694 E(BOND)=667.650 E(ANGL)=202.583 | | E(DIHE)=575.913 E(IMPR)=35.942 E(VDW )=1827.069 E(ELEC)=-27830.548 | | E(HARM)=48.147 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=57.251 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24413.996 grad(E)=0.679 E(BOND)=667.608 E(ANGL)=202.556 | | E(DIHE)=575.905 E(IMPR)=35.922 E(VDW )=1827.115 E(ELEC)=-27830.464 | | E(HARM)=48.100 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=57.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24416.787 grad(E)=0.548 E(BOND)=666.376 E(ANGL)=202.188 | | E(DIHE)=576.304 E(IMPR)=36.355 E(VDW )=1825.424 E(ELEC)=-27831.575 | | E(HARM)=49.586 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=56.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24466.373 grad(E)=0.564 E(BOND)=666.376 E(ANGL)=202.188 | | E(DIHE)=576.304 E(IMPR)=36.355 E(VDW )=1825.424 E(ELEC)=-27831.575 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=56.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0018 ----------------------- | Etotal =-24456.687 grad(E)=2.604 E(BOND)=677.596 E(ANGL)=208.728 | | E(DIHE)=576.307 E(IMPR)=37.087 E(VDW )=1825.089 E(ELEC)=-27843.761 | | E(HARM)=0.125 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=58.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24467.647 grad(E)=0.507 E(BOND)=666.499 E(ANGL)=203.347 | | E(DIHE)=576.299 E(IMPR)=36.533 E(VDW )=1825.321 E(ELEC)=-27834.662 | | E(HARM)=0.008 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=57.131 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24469.135 grad(E)=0.368 E(BOND)=666.175 E(ANGL)=203.656 | | E(DIHE)=576.346 E(IMPR)=36.780 E(VDW )=1825.604 E(ELEC)=-27836.873 | | E(HARM)=0.031 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=57.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24469.514 grad(E)=0.522 E(BOND)=666.394 E(ANGL)=204.127 | | E(DIHE)=576.387 E(IMPR)=36.989 E(VDW )=1825.849 E(ELEC)=-27838.685 | | E(HARM)=0.067 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=57.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24471.556 grad(E)=0.585 E(BOND)=666.898 E(ANGL)=203.540 | | E(DIHE)=576.461 E(IMPR)=37.567 E(VDW )=1826.177 E(ELEC)=-27842.053 | | E(HARM)=0.199 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=57.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24471.573 grad(E)=0.642 E(BOND)=667.070 E(ANGL)=203.524 | | E(DIHE)=576.469 E(IMPR)=37.627 E(VDW )=1826.214 E(ELEC)=-27842.391 | | E(HARM)=0.217 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=57.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24474.127 grad(E)=0.506 E(BOND)=666.917 E(ANGL)=203.550 | | E(DIHE)=576.498 E(IMPR)=38.352 E(VDW )=1825.569 E(ELEC)=-27845.633 | | E(HARM)=0.483 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=58.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24474.310 grad(E)=0.621 E(BOND)=667.202 E(ANGL)=203.738 | | E(DIHE)=576.510 E(IMPR)=38.608 E(VDW )=1825.373 E(ELEC)=-27846.732 | | E(HARM)=0.605 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=58.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24476.691 grad(E)=0.715 E(BOND)=667.045 E(ANGL)=204.069 | | E(DIHE)=576.561 E(IMPR)=39.741 E(VDW )=1824.370 E(ELEC)=-27850.481 | | E(HARM)=1.201 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=59.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24476.709 grad(E)=0.657 E(BOND)=666.935 E(ANGL)=204.000 | | E(DIHE)=576.557 E(IMPR)=39.647 E(VDW )=1824.445 E(ELEC)=-27850.177 | | E(HARM)=1.143 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=58.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24479.254 grad(E)=0.605 E(BOND)=666.953 E(ANGL)=204.591 | | E(DIHE)=576.704 E(IMPR)=40.833 E(VDW )=1823.504 E(ELEC)=-27854.626 | | E(HARM)=1.880 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=58.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24479.262 grad(E)=0.637 E(BOND)=667.031 E(ANGL)=204.652 | | E(DIHE)=576.713 E(IMPR)=40.903 E(VDW )=1823.454 E(ELEC)=-27854.883 | | E(HARM)=1.929 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=58.819 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24481.621 grad(E)=0.715 E(BOND)=667.277 E(ANGL)=206.849 | | E(DIHE)=577.057 E(IMPR)=41.968 E(VDW )=1822.506 E(ELEC)=-27860.460 | | E(HARM)=2.829 E(CDIH)=1.724 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24481.621 grad(E)=0.707 E(BOND)=667.256 E(ANGL)=206.818 | | E(DIHE)=577.053 E(IMPR)=41.955 E(VDW )=1822.517 E(ELEC)=-27860.395 | | E(HARM)=2.817 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=58.632 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-24484.646 grad(E)=0.569 E(BOND)=666.356 E(ANGL)=208.910 | | E(DIHE)=577.476 E(IMPR)=43.028 E(VDW )=1822.091 E(ELEC)=-27866.674 | | E(HARM)=3.896 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=58.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-24484.911 grad(E)=0.743 E(BOND)=666.548 E(ANGL)=209.945 | | E(DIHE)=577.648 E(IMPR)=43.466 E(VDW )=1821.950 E(ELEC)=-27869.172 | | E(HARM)=4.386 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=58.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24487.599 grad(E)=0.791 E(BOND)=667.489 E(ANGL)=213.031 | | E(DIHE)=578.307 E(IMPR)=44.900 E(VDW )=1821.546 E(ELEC)=-27879.217 | | E(HARM)=6.359 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=57.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24487.688 grad(E)=0.668 E(BOND)=667.045 E(ANGL)=212.470 | | E(DIHE)=578.205 E(IMPR)=44.678 E(VDW )=1821.595 E(ELEC)=-27877.697 | | E(HARM)=6.032 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=58.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24490.094 grad(E)=0.565 E(BOND)=667.244 E(ANGL)=213.562 | | E(DIHE)=578.725 E(IMPR)=45.462 E(VDW )=1821.006 E(ELEC)=-27883.290 | | E(HARM)=7.513 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=57.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24490.109 grad(E)=0.605 E(BOND)=667.360 E(ANGL)=213.688 | | E(DIHE)=578.768 E(IMPR)=45.528 E(VDW )=1820.962 E(ELEC)=-27883.749 | | E(HARM)=7.644 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=57.693 | | 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 779577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24492.113 grad(E)=0.642 E(BOND)=667.005 E(ANGL)=214.154 | | E(DIHE)=579.187 E(IMPR)=45.933 E(VDW )=1820.431 E(ELEC)=-27887.609 | | E(HARM)=9.045 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=57.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24492.113 grad(E)=0.639 E(BOND)=667.002 E(ANGL)=214.151 | | E(DIHE)=579.185 E(IMPR)=45.931 E(VDW )=1820.433 E(ELEC)=-27887.592 | | E(HARM)=9.038 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=57.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-24494.299 grad(E)=0.527 E(BOND)=667.132 E(ANGL)=214.795 | | E(DIHE)=579.605 E(IMPR)=46.054 E(VDW )=1819.845 E(ELEC)=-27891.414 | | E(HARM)=10.539 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=57.295 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24494.319 grad(E)=0.578 E(BOND)=667.255 E(ANGL)=214.907 | | E(DIHE)=579.650 E(IMPR)=46.069 E(VDW )=1819.788 E(ELEC)=-27891.822 | | E(HARM)=10.709 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=57.277 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24495.901 grad(E)=0.569 E(BOND)=667.472 E(ANGL)=215.118 | | E(DIHE)=580.054 E(IMPR)=46.118 E(VDW )=1819.201 E(ELEC)=-27894.891 | | E(HARM)=12.150 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=57.002 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24495.927 grad(E)=0.501 E(BOND)=667.309 E(ANGL)=215.058 | | E(DIHE)=580.009 E(IMPR)=46.111 E(VDW )=1819.262 E(ELEC)=-27894.546 | | E(HARM)=11.981 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=57.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24497.385 grad(E)=0.444 E(BOND)=666.967 E(ANGL)=215.173 | | E(DIHE)=580.192 E(IMPR)=46.036 E(VDW )=1818.829 E(ELEC)=-27896.412 | | E(HARM)=12.936 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=56.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24497.450 grad(E)=0.544 E(BOND)=667.068 E(ANGL)=215.264 | | E(DIHE)=580.241 E(IMPR)=46.020 E(VDW )=1818.723 E(ELEC)=-27896.900 | | E(HARM)=13.197 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=56.985 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24498.906 grad(E)=0.487 E(BOND)=666.155 E(ANGL)=215.347 | | E(DIHE)=580.400 E(IMPR)=45.816 E(VDW )=1818.207 E(ELEC)=-27898.423 | | E(HARM)=14.401 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=57.256 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24498.909 grad(E)=0.466 E(BOND)=666.156 E(ANGL)=215.329 | | E(DIHE)=580.393 E(IMPR)=45.824 E(VDW )=1818.227 E(ELEC)=-27898.359 | | E(HARM)=14.348 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=57.244 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24499.982 grad(E)=0.428 E(BOND)=665.997 E(ANGL)=215.650 | | E(DIHE)=580.487 E(IMPR)=45.745 E(VDW )=1817.836 E(ELEC)=-27900.259 | | E(HARM)=15.174 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=57.461 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24499.982 grad(E)=0.430 E(BOND)=665.999 E(ANGL)=215.652 | | E(DIHE)=580.487 E(IMPR)=45.744 E(VDW )=1817.835 E(ELEC)=-27900.266 | | E(HARM)=15.178 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=57.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24500.892 grad(E)=0.379 E(BOND)=666.659 E(ANGL)=216.117 | | E(DIHE)=580.577 E(IMPR)=45.778 E(VDW )=1817.565 E(ELEC)=-27902.845 | | E(HARM)=15.867 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=57.571 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24500.892 grad(E)=0.380 E(BOND)=666.663 E(ANGL)=216.119 | | E(DIHE)=580.578 E(IMPR)=45.778 E(VDW )=1817.564 E(ELEC)=-27902.855 | | E(HARM)=15.870 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=57.571 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24501.727 grad(E)=0.329 E(BOND)=666.368 E(ANGL)=216.270 | | E(DIHE)=580.653 E(IMPR)=46.011 E(VDW )=1817.389 E(ELEC)=-27904.416 | | E(HARM)=16.379 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=57.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24501.754 grad(E)=0.388 E(BOND)=666.396 E(ANGL)=216.333 | | E(DIHE)=580.669 E(IMPR)=46.061 E(VDW )=1817.355 E(ELEC)=-27904.743 | | E(HARM)=16.490 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=57.771 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24502.501 grad(E)=0.424 E(BOND)=666.065 E(ANGL)=217.185 | | E(DIHE)=580.836 E(IMPR)=46.579 E(VDW )=1816.944 E(ELEC)=-27907.139 | | E(HARM)=17.110 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=57.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24502.513 grad(E)=0.377 E(BOND)=666.043 E(ANGL)=217.068 | | E(DIHE)=580.817 E(IMPR)=46.520 E(VDW )=1816.989 E(ELEC)=-27906.868 | | E(HARM)=17.038 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=57.927 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24503.309 grad(E)=0.340 E(BOND)=666.259 E(ANGL)=217.305 | | E(DIHE)=581.042 E(IMPR)=47.036 E(VDW )=1816.466 E(ELEC)=-27908.666 | | E(HARM)=17.519 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=57.844 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59994 -0.27683 -16.68305 velocity [A/ps] : -0.01981 -0.01504 -0.00954 ang. mom. [amu A/ps] : 71601.97864-117472.26514 54799.27288 kin. ener. [Kcal/mol] : 0.25359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59994 -0.27683 -16.68305 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22739.183 E(kin)=1781.644 temperature=99.901 | | Etotal =-24520.827 grad(E)=0.377 E(BOND)=666.259 E(ANGL)=217.305 | | E(DIHE)=581.042 E(IMPR)=47.036 E(VDW )=1816.466 E(ELEC)=-27908.666 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=57.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20618.709 E(kin)=1465.378 temperature=82.167 | | Etotal =-22084.087 grad(E)=16.435 E(BOND)=1350.011 E(ANGL)=675.150 | | E(DIHE)=595.814 E(IMPR)=71.399 E(VDW )=1821.512 E(ELEC)=-27115.387 | | E(HARM)=446.804 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=65.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21516.973 E(kin)=1435.904 temperature=80.515 | | Etotal =-22952.877 grad(E)=12.766 E(BOND)=1012.669 E(ANGL)=524.208 | | E(DIHE)=587.301 E(IMPR)=61.428 E(VDW )=1846.168 E(ELEC)=-27422.992 | | E(HARM)=373.509 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=60.562 | | 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)=678.927 E(kin)=177.973 temperature=9.979 | | Etotal =598.349 grad(E)=2.471 E(BOND)=115.948 E(ANGL)=109.019 | | E(DIHE)=3.798 E(IMPR)=7.638 E(VDW )=25.204 E(ELEC)=303.770 | | E(HARM)=153.666 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=1.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20949.460 E(kin)=1834.301 temperature=102.854 | | Etotal =-22783.760 grad(E)=15.011 E(BOND)=991.036 E(ANGL)=633.606 | | E(DIHE)=607.745 E(IMPR)=67.398 E(VDW )=1910.281 E(ELEC)=-27444.427 | | E(HARM)=383.041 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=63.042 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20711.566 E(kin)=1851.754 temperature=103.833 | | Etotal =-22563.321 grad(E)=14.569 E(BOND)=1087.074 E(ANGL)=603.690 | | E(DIHE)=603.619 E(IMPR)=75.908 E(VDW )=1849.794 E(ELEC)=-27283.633 | | E(HARM)=432.579 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=62.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.042 E(kin)=154.064 temperature=8.639 | | Etotal =221.387 grad(E)=1.773 E(BOND)=111.409 E(ANGL)=76.122 | | E(DIHE)=2.970 E(IMPR)=6.563 E(VDW )=35.580 E(ELEC)=145.341 | | E(HARM)=31.483 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21114.270 E(kin)=1643.829 temperature=92.174 | | Etotal =-22758.099 grad(E)=13.667 E(BOND)=1049.871 E(ANGL)=563.949 | | E(DIHE)=595.460 E(IMPR)=68.668 E(VDW )=1847.981 E(ELEC)=-27353.312 | | E(HARM)=403.044 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=61.545 | | 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 100 steps ----------------------- | E(kin)+E(total)=635.294 E(kin)=266.342 temperature=14.934 | | Etotal =491.381 grad(E)=2.332 E(BOND)=119.632 E(ANGL)=102.074 | | E(DIHE)=8.843 E(IMPR)=10.155 E(VDW )=30.885 E(ELEC)=248.104 | | E(HARM)=114.780 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=2.142 | | 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 779910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20883.916 E(kin)=1812.634 temperature=101.639 | | Etotal =-22696.550 grad(E)=14.023 E(BOND)=1030.079 E(ANGL)=585.914 | | E(DIHE)=602.289 E(IMPR)=66.674 E(VDW )=1861.589 E(ELEC)=-27312.985 | | E(HARM)=404.465 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=59.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20904.371 E(kin)=1772.360 temperature=99.381 | | Etotal =-22676.731 grad(E)=14.173 E(BOND)=1075.818 E(ANGL)=585.201 | | E(DIHE)=605.296 E(IMPR)=66.407 E(VDW )=1891.734 E(ELEC)=-27381.063 | | E(HARM)=411.925 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=63.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.697 E(kin)=111.352 temperature=6.244 | | Etotal =109.408 grad(E)=1.331 E(BOND)=92.162 E(ANGL)=45.853 | | E(DIHE)=1.683 E(IMPR)=2.810 E(VDW )=11.688 E(ELEC)=50.207 | | E(HARM)=17.581 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=1.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21044.303 E(kin)=1686.673 temperature=94.576 | | Etotal =-22730.976 grad(E)=13.836 E(BOND)=1058.520 E(ANGL)=571.033 | | E(DIHE)=598.739 E(IMPR)=67.914 E(VDW )=1862.565 E(ELEC)=-27362.563 | | E(HARM)=406.004 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=62.055 | | 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)=528.541 E(kin)=234.726 temperature=13.162 | | Etotal =407.960 grad(E)=2.067 E(BOND)=111.903 E(ANGL)=88.019 | | E(DIHE)=8.636 E(IMPR)=8.516 E(VDW )=33.269 E(ELEC)=205.057 | | E(HARM)=94.359 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=2.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20920.034 E(kin)=1780.108 temperature=99.815 | | Etotal =-22700.141 grad(E)=14.058 E(BOND)=1060.580 E(ANGL)=576.703 | | E(DIHE)=598.003 E(IMPR)=72.775 E(VDW )=1877.512 E(ELEC)=-27362.506 | | E(HARM)=412.452 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=60.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20911.590 E(kin)=1790.182 temperature=100.380 | | Etotal =-22701.772 grad(E)=14.170 E(BOND)=1053.099 E(ANGL)=586.270 | | E(DIHE)=601.331 E(IMPR)=70.785 E(VDW )=1883.127 E(ELEC)=-27377.400 | | E(HARM)=415.734 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=60.438 | | 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)=15.891 E(kin)=75.273 temperature=4.221 | | Etotal =70.255 grad(E)=0.659 E(BOND)=78.933 E(ANGL)=23.700 | | E(DIHE)=1.215 E(IMPR)=1.701 E(VDW )=11.484 E(ELEC)=48.562 | | E(HARM)=6.710 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=3.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21011.125 E(kin)=1712.550 temperature=96.027 | | Etotal =-22723.675 grad(E)=13.919 E(BOND)=1057.165 E(ANGL)=574.842 | | E(DIHE)=599.387 E(IMPR)=68.632 E(VDW )=1867.706 E(ELEC)=-27366.272 | | E(HARM)=408.437 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=61.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=461.392 E(kin)=211.536 temperature=11.861 | | Etotal =355.271 grad(E)=1.826 E(BOND)=104.665 E(ANGL)=77.424 | | E(DIHE)=7.587 E(IMPR)=7.527 E(VDW )=30.698 E(ELEC)=179.352 | | E(HARM)=81.894 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=2.463 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60127 -0.27680 -16.68397 velocity [A/ps] : 0.00168 0.00722 0.00044 ang. mom. [amu A/ps] : 2182.79881 47472.82019 96111.69720 kin. ener. [Kcal/mol] : 0.01972 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60127 -0.27680 -16.68397 velocity [A/ps] : -0.01363 0.00749 -0.02978 ang. mom. [amu A/ps] : 18951.13481 17379.13723 -80583.53493 kin. ener. [Kcal/mol] : 0.40349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60127 -0.27680 -16.68397 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19526.769 E(kin)=3585.824 temperature=201.066 | | Etotal =-23112.593 grad(E)=13.705 E(BOND)=1060.580 E(ANGL)=576.703 | | E(DIHE)=598.003 E(IMPR)=72.775 E(VDW )=1877.512 E(ELEC)=-27362.506 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=60.201 | | 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 779223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17007.032 E(kin)=3302.920 temperature=185.203 | | Etotal =-20309.952 grad(E)=22.465 E(BOND)=1834.542 E(ANGL)=1034.460 | | E(DIHE)=615.982 E(IMPR)=93.686 E(VDW )=1832.257 E(ELEC)=-26627.342 | | E(HARM)=839.452 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=61.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18015.124 E(kin)=3150.917 temperature=176.680 | | Etotal =-21166.041 grad(E)=19.994 E(BOND)=1521.704 E(ANGL)=897.233 | | E(DIHE)=605.825 E(IMPR)=80.240 E(VDW )=1921.752 E(ELEC)=-26978.499 | | E(HARM)=711.925 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=67.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=830.892 E(kin)=227.674 temperature=12.766 | | Etotal =704.938 grad(E)=1.737 E(BOND)=130.221 E(ANGL)=108.471 | | E(DIHE)=5.506 E(IMPR)=7.038 E(VDW )=58.817 E(ELEC)=289.106 | | E(HARM)=278.817 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=5.988 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17190.542 E(kin)=3623.780 temperature=203.195 | | Etotal =-20814.323 grad(E)=21.903 E(BOND)=1593.876 E(ANGL)=1033.012 | | E(DIHE)=628.596 E(IMPR)=83.932 E(VDW )=1930.311 E(ELEC)=-26932.503 | | E(HARM)=770.810 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=69.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17018.036 E(kin)=3606.815 temperature=202.243 | | Etotal =-20624.851 grad(E)=21.558 E(BOND)=1647.471 E(ANGL)=986.160 | | E(DIHE)=623.146 E(IMPR)=89.210 E(VDW )=1882.014 E(ELEC)=-26736.049 | | E(HARM)=806.299 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=69.542 | | 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)=99.404 E(kin)=122.834 temperature=6.888 | | Etotal =168.321 grad(E)=0.996 E(BOND)=99.144 E(ANGL)=65.265 | | E(DIHE)=3.678 E(IMPR)=3.060 E(VDW )=45.345 E(ELEC)=146.025 | | E(HARM)=20.452 E(CDIH)=1.718 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17516.580 E(kin)=3378.866 temperature=189.462 | | Etotal =-20895.446 grad(E)=20.776 E(BOND)=1584.588 E(ANGL)=941.697 | | E(DIHE)=614.486 E(IMPR)=84.725 E(VDW )=1901.883 E(ELEC)=-26857.274 | | E(HARM)=759.112 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=68.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=773.742 E(kin)=292.271 temperature=16.388 | | Etotal =579.531 grad(E)=1.618 E(BOND)=131.711 E(ANGL)=99.949 | | E(DIHE)=9.845 E(IMPR)=7.040 E(VDW )=56.148 E(ELEC)=259.130 | | E(HARM)=203.237 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=6.673 | | 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 779936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17088.074 E(kin)=3514.238 temperature=197.052 | | Etotal =-20602.311 grad(E)=21.339 E(BOND)=1598.871 E(ANGL)=984.536 | | E(DIHE)=621.831 E(IMPR)=82.431 E(VDW )=1908.013 E(ELEC)=-26697.300 | | E(HARM)=824.111 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=69.658 | | 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)=-17175.374 E(kin)=3545.821 temperature=198.823 | | Etotal =-20721.195 grad(E)=21.300 E(BOND)=1626.739 E(ANGL)=976.539 | | E(DIHE)=623.826 E(IMPR)=82.382 E(VDW )=1937.310 E(ELEC)=-26852.838 | | E(HARM)=808.387 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=69.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.931 E(kin)=94.364 temperature=5.291 | | Etotal =108.193 grad(E)=0.915 E(BOND)=83.543 E(ANGL)=51.514 | | E(DIHE)=2.554 E(IMPR)=1.056 E(VDW )=17.243 E(ELEC)=61.736 | | E(HARM)=16.671 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=5.170 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17402.845 E(kin)=3434.518 temperature=192.582 | | Etotal =-20837.362 grad(E)=20.950 E(BOND)=1598.638 E(ANGL)=953.311 | | E(DIHE)=617.599 E(IMPR)=83.944 E(VDW )=1913.692 E(ELEC)=-26855.795 | | E(HARM)=775.537 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=68.894 | | 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 150 steps ----------------------- | E(kin)+E(total)=652.405 E(kin)=257.120 temperature=14.417 | | Etotal =484.307 grad(E)=1.444 E(BOND)=119.526 E(ANGL)=88.398 | | E(DIHE)=9.283 E(IMPR)=5.885 E(VDW )=49.797 E(ELEC)=214.570 | | E(HARM)=167.836 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=6.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17275.884 E(kin)=3781.507 temperature=212.039 | | Etotal =-21057.391 grad(E)=19.808 E(BOND)=1515.980 E(ANGL)=867.163 | | E(DIHE)=608.135 E(IMPR)=79.000 E(VDW )=1933.288 E(ELEC)=-26900.446 | | E(HARM)=767.461 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=65.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17136.017 E(kin)=3605.482 temperature=202.168 | | Etotal =-20741.498 grad(E)=21.309 E(BOND)=1622.082 E(ANGL)=974.705 | | E(DIHE)=615.384 E(IMPR)=79.943 E(VDW )=1918.265 E(ELEC)=-26832.221 | | E(HARM)=805.885 E(CDIH)=8.134 E(NCS )=0.000 E(NOE )=66.324 | | 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)=54.469 E(kin)=82.458 temperature=4.624 | | Etotal =113.347 grad(E)=0.827 E(BOND)=81.737 E(ANGL)=45.287 | | E(DIHE)=4.361 E(IMPR)=1.591 E(VDW )=22.879 E(ELEC)=89.174 | | E(HARM)=13.721 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=1.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17336.138 E(kin)=3477.259 temperature=194.979 | | Etotal =-20813.396 grad(E)=21.040 E(BOND)=1604.499 E(ANGL)=958.659 | | E(DIHE)=617.045 E(IMPR)=82.944 E(VDW )=1914.835 E(ELEC)=-26849.902 | | E(HARM)=783.124 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=68.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=577.335 E(kin)=238.250 temperature=13.359 | | Etotal =425.265 grad(E)=1.326 E(BOND)=111.751 E(ANGL)=80.369 | | E(DIHE)=8.385 E(IMPR)=5.442 E(VDW )=44.661 E(ELEC)=191.370 | | E(HARM)=146.104 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=5.589 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60178 -0.27412 -16.68491 velocity [A/ps] : 0.00677 -0.00390 0.00586 ang. mom. [amu A/ps] : -55527.33693 -22907.44463-164209.54951 kin. ener. [Kcal/mol] : 0.03415 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60178 -0.27412 -16.68491 velocity [A/ps] : 0.03810 -0.01274 -0.00871 ang. mom. [amu A/ps] : 153944.87987 189118.40513 214520.34195 kin. ener. [Kcal/mol] : 0.60396 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60178 -0.27412 -16.68491 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16496.504 E(kin)=5328.349 temperature=298.774 | | Etotal =-21824.852 grad(E)=19.308 E(BOND)=1515.980 E(ANGL)=867.163 | | E(DIHE)=608.135 E(IMPR)=79.000 E(VDW )=1933.288 E(ELEC)=-26900.446 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=65.798 | | 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 779402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13151.547 E(kin)=5162.925 temperature=289.498 | | Etotal =-18314.471 grad(E)=27.307 E(BOND)=2325.642 E(ANGL)=1407.454 | | E(DIHE)=634.188 E(IMPR)=103.794 E(VDW )=1845.999 E(ELEC)=-25952.795 | | E(HARM)=1236.321 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=76.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14534.959 E(kin)=4801.693 temperature=269.243 | | Etotal =-19336.652 grad(E)=25.146 E(BOND)=2013.340 E(ANGL)=1281.941 | | E(DIHE)=619.128 E(IMPR)=90.833 E(VDW )=1942.804 E(ELEC)=-26421.506 | | E(HARM)=1049.121 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=78.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1104.173 E(kin)=279.344 temperature=15.664 | | Etotal =953.902 grad(E)=1.839 E(BOND)=155.534 E(ANGL)=153.326 | | E(DIHE)=7.847 E(IMPR)=8.294 E(VDW )=95.342 E(ELEC)=367.903 | | E(HARM)=426.377 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=6.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13411.571 E(kin)=5352.026 temperature=300.102 | | Etotal =-18763.597 grad(E)=27.590 E(BOND)=2168.079 E(ANGL)=1489.357 | | E(DIHE)=650.412 E(IMPR)=100.632 E(VDW )=1967.634 E(ELEC)=-26348.536 | | E(HARM)=1129.736 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=69.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13179.079 E(kin)=5399.975 temperature=302.790 | | Etotal =-18579.054 grad(E)=26.959 E(BOND)=2205.482 E(ANGL)=1426.987 | | E(DIHE)=642.891 E(IMPR)=99.484 E(VDW )=1927.807 E(ELEC)=-26148.551 | | E(HARM)=1183.431 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=73.825 | | 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)=117.652 E(kin)=127.059 temperature=7.125 | | Etotal =193.693 grad(E)=0.964 E(BOND)=99.204 E(ANGL)=82.194 | | E(DIHE)=3.028 E(IMPR)=4.254 E(VDW )=31.560 E(ELEC)=165.476 | | E(HARM)=24.321 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13857.019 E(kin)=5100.834 temperature=286.017 | | Etotal =-18957.853 grad(E)=26.052 E(BOND)=2109.411 E(ANGL)=1354.464 | | E(DIHE)=631.009 E(IMPR)=95.158 E(VDW )=1935.305 E(ELEC)=-26285.029 | | E(HARM)=1116.276 E(CDIH)=9.402 E(NCS )=0.000 E(NOE )=76.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1037.363 E(kin)=369.559 temperature=20.722 | | Etotal =785.628 grad(E)=1.726 E(BOND)=162.005 E(ANGL)=142.801 | | E(DIHE)=13.287 E(IMPR)=7.884 E(VDW )=71.410 E(ELEC)=316.218 | | E(HARM)=309.361 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=5.500 | | 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 778995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13281.765 E(kin)=5255.970 temperature=294.716 | | Etotal =-18537.735 grad(E)=26.873 E(BOND)=2118.179 E(ANGL)=1410.773 | | E(DIHE)=651.734 E(IMPR)=100.999 E(VDW )=1997.406 E(ELEC)=-26131.684 | | E(HARM)=1237.428 E(CDIH)=11.181 E(NCS )=0.000 E(NOE )=66.248 | | 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)=-13416.308 E(kin)=5324.130 temperature=298.537 | | Etotal =-18740.438 grad(E)=26.600 E(BOND)=2165.308 E(ANGL)=1400.473 | | E(DIHE)=650.971 E(IMPR)=96.633 E(VDW )=1950.311 E(ELEC)=-26263.394 | | E(HARM)=1171.879 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=76.958 | | 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)=59.377 E(kin)=108.066 temperature=6.060 | | Etotal =135.137 grad(E)=0.871 E(BOND)=92.083 E(ANGL)=70.169 | | E(DIHE)=1.553 E(IMPR)=3.146 E(VDW )=17.373 E(ELEC)=69.318 | | E(HARM)=39.714 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=5.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13710.116 E(kin)=5175.266 temperature=290.190 | | Etotal =-18885.381 grad(E)=26.235 E(BOND)=2128.043 E(ANGL)=1369.800 | | E(DIHE)=637.663 E(IMPR)=95.650 E(VDW )=1940.307 E(ELEC)=-26277.817 | | E(HARM)=1134.810 E(CDIH)=9.742 E(NCS )=0.000 E(NOE )=76.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=872.784 E(kin)=325.611 temperature=18.258 | | Etotal =654.268 grad(E)=1.518 E(BOND)=144.976 E(ANGL)=125.325 | | E(DIHE)=14.389 E(IMPR)=6.724 E(VDW )=59.583 E(ELEC)=261.473 | | E(HARM)=254.982 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=5.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13514.673 E(kin)=5623.759 temperature=315.338 | | Etotal =-19138.432 grad(E)=24.965 E(BOND)=1954.645 E(ANGL)=1305.805 | | E(DIHE)=632.260 E(IMPR)=96.746 E(VDW )=1962.276 E(ELEC)=-26278.236 | | E(HARM)=1109.891 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=72.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13347.594 E(kin)=5397.661 temperature=302.661 | | Etotal =-18745.255 grad(E)=26.643 E(BOND)=2170.995 E(ANGL)=1398.295 | | E(DIHE)=639.492 E(IMPR)=97.324 E(VDW )=1960.711 E(ELEC)=-26268.030 | | E(HARM)=1175.426 E(CDIH)=9.945 E(NCS )=0.000 E(NOE )=70.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.872 E(kin)=92.663 temperature=5.196 | | Etotal =139.522 grad(E)=0.773 E(BOND)=90.517 E(ANGL)=62.087 | | E(DIHE)=6.664 E(IMPR)=2.045 E(VDW )=23.497 E(ELEC)=70.005 | | E(HARM)=31.546 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=6.605 | | 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)=-13619.485 E(kin)=5230.865 temperature=293.308 | | Etotal =-18850.350 grad(E)=26.337 E(BOND)=2138.781 E(ANGL)=1376.924 | | E(DIHE)=638.121 E(IMPR)=96.069 E(VDW )=1945.408 E(ELEC)=-26275.370 | | E(HARM)=1144.964 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=74.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=773.066 E(kin)=301.558 temperature=16.909 | | Etotal =574.106 grad(E)=1.382 E(BOND)=134.751 E(ANGL)=113.559 | | E(DIHE)=12.924 E(IMPR)=5.957 E(VDW )=53.654 E(ELEC)=229.171 | | E(HARM)=222.081 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=6.403 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60040 -0.27483 -16.68569 velocity [A/ps] : -0.01609 0.03134 0.04488 ang. mom. [amu A/ps] : -31191.77974-329504.99160 230117.25045 kin. ener. [Kcal/mol] : 1.16358 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60040 -0.27483 -16.68569 velocity [A/ps] : 0.00620 -0.01511 0.03205 ang. mom. [amu A/ps] : -50328.33644-289908.35351 101316.05507 kin. ener. [Kcal/mol] : 0.46248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60040 -0.27483 -16.68569 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13115.840 E(kin)=7132.483 temperature=399.936 | | Etotal =-20248.323 grad(E)=24.454 E(BOND)=1954.645 E(ANGL)=1305.805 | | E(DIHE)=632.260 E(IMPR)=96.746 E(VDW )=1962.276 E(ELEC)=-26278.236 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=72.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9239.099 E(kin)=6909.822 temperature=387.451 | | Etotal =-16148.920 grad(E)=31.806 E(BOND)=2830.741 E(ANGL)=1877.167 | | E(DIHE)=648.985 E(IMPR)=124.425 E(VDW )=1793.588 E(ELEC)=-25299.570 | | E(HARM)=1794.463 E(CDIH)=15.031 E(NCS )=0.000 E(NOE )=66.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10921.649 E(kin)=6494.638 temperature=364.171 | | Etotal =-17416.287 grad(E)=29.553 E(BOND)=2527.186 E(ANGL)=1700.238 | | E(DIHE)=635.007 E(IMPR)=109.836 E(VDW )=1917.673 E(ELEC)=-25789.282 | | E(HARM)=1395.473 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=74.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1289.517 E(kin)=295.189 temperature=16.552 | | Etotal =1154.031 grad(E)=1.697 E(BOND)=178.514 E(ANGL)=155.639 | | E(DIHE)=6.718 E(IMPR)=10.364 E(VDW )=118.109 E(ELEC)=386.384 | | E(HARM)=594.641 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=6.268 | | 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 778427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9605.948 E(kin)=7138.228 temperature=400.258 | | Etotal =-16744.176 grad(E)=31.859 E(BOND)=2733.706 E(ANGL)=1925.454 | | E(DIHE)=654.223 E(IMPR)=116.456 E(VDW )=1981.396 E(ELEC)=-25736.864 | | E(HARM)=1499.790 E(CDIH)=9.749 E(NCS )=0.000 E(NOE )=71.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9341.833 E(kin)=7202.526 temperature=403.864 | | Etotal =-16544.359 grad(E)=31.341 E(BOND)=2756.780 E(ANGL)=1868.866 | | E(DIHE)=653.737 E(IMPR)=118.487 E(VDW )=1889.487 E(ELEC)=-25480.623 | | E(HARM)=1553.756 E(CDIH)=15.644 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.567 E(kin)=123.317 temperature=6.915 | | Etotal =211.442 grad(E)=0.817 E(BOND)=103.048 E(ANGL)=84.207 | | E(DIHE)=2.808 E(IMPR)=2.684 E(VDW )=58.544 E(ELEC)=150.279 | | E(HARM)=84.061 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=6.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10131.741 E(kin)=6848.582 temperature=384.017 | | Etotal =-16980.323 grad(E)=30.447 E(BOND)=2641.983 E(ANGL)=1784.552 | | E(DIHE)=644.372 E(IMPR)=114.162 E(VDW )=1903.580 E(ELEC)=-25634.952 | | E(HARM)=1474.614 E(CDIH)=14.182 E(NCS )=0.000 E(NOE )=77.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1210.958 E(kin)=420.058 temperature=23.554 | | Etotal =937.183 grad(E)=1.604 E(BOND)=185.530 E(ANGL)=150.884 | | E(DIHE)=10.687 E(IMPR)=8.719 E(VDW )=94.272 E(ELEC)=331.294 | | E(HARM)=431.967 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=6.740 | | 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 778309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9476.923 E(kin)=7018.192 temperature=393.528 | | Etotal =-16495.115 grad(E)=31.670 E(BOND)=2793.592 E(ANGL)=1881.300 | | E(DIHE)=655.786 E(IMPR)=114.175 E(VDW )=1976.263 E(ELEC)=-25577.219 | | E(HARM)=1564.350 E(CDIH)=19.401 E(NCS )=0.000 E(NOE )=77.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9544.665 E(kin)=7108.000 temperature=398.564 | | Etotal =-16652.665 grad(E)=31.066 E(BOND)=2723.158 E(ANGL)=1844.171 | | E(DIHE)=657.159 E(IMPR)=111.128 E(VDW )=1959.955 E(ELEC)=-25611.193 | | E(HARM)=1565.898 E(CDIH)=14.020 E(NCS )=0.000 E(NOE )=83.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.627 E(kin)=116.734 temperature=6.546 | | Etotal =130.656 grad(E)=0.908 E(BOND)=91.059 E(ANGL)=75.488 | | E(DIHE)=2.597 E(IMPR)=3.103 E(VDW )=42.937 E(ELEC)=80.696 | | E(HARM)=39.979 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9936.049 E(kin)=6935.055 temperature=388.866 | | Etotal =-16871.104 grad(E)=30.654 E(BOND)=2669.041 E(ANGL)=1804.425 | | E(DIHE)=648.635 E(IMPR)=113.150 E(VDW )=1922.372 E(ELEC)=-25627.033 | | E(HARM)=1505.042 E(CDIH)=14.128 E(NCS )=0.000 E(NOE )=79.136 | | 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)=1027.340 E(kin)=370.310 temperature=20.764 | | Etotal =784.277 grad(E)=1.440 E(BOND)=164.851 E(ANGL)=133.666 | | E(DIHE)=10.711 E(IMPR)=7.479 E(VDW )=85.121 E(ELEC)=274.712 | | E(HARM)=356.064 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9719.847 E(kin)=7476.236 temperature=419.211 | | Etotal =-17196.084 grad(E)=29.118 E(BOND)=2500.001 E(ANGL)=1718.228 | | E(DIHE)=647.480 E(IMPR)=111.667 E(VDW )=1948.134 E(ELEC)=-25678.146 | | E(HARM)=1472.964 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=73.296 | | 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)=-9570.576 E(kin)=7183.286 temperature=402.785 | | Etotal =-16753.862 grad(E)=30.943 E(BOND)=2725.020 E(ANGL)=1849.215 | | E(DIHE)=653.819 E(IMPR)=116.887 E(VDW )=1957.620 E(ELEC)=-25683.261 | | E(HARM)=1536.793 E(CDIH)=13.042 E(NCS )=0.000 E(NOE )=77.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.930 E(kin)=104.448 temperature=5.857 | | Etotal =137.297 grad(E)=0.823 E(BOND)=105.866 E(ANGL)=73.252 | | E(DIHE)=5.433 E(IMPR)=2.096 E(VDW )=12.191 E(ELEC)=93.301 | | E(HARM)=25.413 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=3.849 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9844.681 E(kin)=6997.113 temperature=392.346 | | Etotal =-16841.793 grad(E)=30.726 E(BOND)=2683.036 E(ANGL)=1815.622 | | E(DIHE)=649.931 E(IMPR)=114.084 E(VDW )=1931.184 E(ELEC)=-25641.090 | | E(HARM)=1512.980 E(CDIH)=13.857 E(NCS )=0.000 E(NOE )=78.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=904.383 E(kin)=342.240 temperature=19.190 | | Etotal =684.549 grad(E)=1.320 E(BOND)=154.180 E(ANGL)=122.954 | | E(DIHE)=9.923 E(IMPR)=6.758 E(VDW )=75.527 E(ELEC)=243.657 | | E(HARM)=308.928 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=6.529 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.60191 -0.27797 -16.68526 velocity [A/ps] : -0.00573 -0.03839 -0.01697 ang. mom. [amu A/ps] : -65440.79927 -19197.30906-202714.37532 kin. ener. [Kcal/mol] : 0.64147 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.60191 -0.27797 -16.68526 velocity [A/ps] : 0.00949 -0.00788 -0.00524 ang. mom. [amu A/ps] : 129621.00629-755309.60801 262804.63640 kin. ener. [Kcal/mol] : 0.06418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.60191 -0.27797 -16.68526 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9796.700 E(kin)=8872.348 temperature=497.495 | | Etotal =-18669.048 grad(E)=28.593 E(BOND)=2500.001 E(ANGL)=1718.228 | | E(DIHE)=647.480 E(IMPR)=111.667 E(VDW )=1948.134 E(ELEC)=-25678.146 | | E(HARM)=0.000 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=73.296 | | 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 778449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5351.431 E(kin)=8661.127 temperature=485.651 | | Etotal =-14012.558 grad(E)=35.610 E(BOND)=3510.608 E(ANGL)=2314.885 | | E(DIHE)=664.323 E(IMPR)=130.649 E(VDW )=1777.724 E(ELEC)=-24610.110 | | E(HARM)=2084.132 E(CDIH)=27.034 E(NCS )=0.000 E(NOE )=88.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7307.761 E(kin)=8184.759 temperature=458.940 | | Etotal =-15492.520 grad(E)=33.368 E(BOND)=3068.165 E(ANGL)=2131.325 | | E(DIHE)=657.110 E(IMPR)=118.069 E(VDW )=1904.049 E(ELEC)=-25127.866 | | E(HARM)=1659.841 E(CDIH)=15.448 E(NCS )=0.000 E(NOE )=81.338 | | 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)=1478.215 E(kin)=324.789 temperature=18.212 | | Etotal =1335.519 grad(E)=1.712 E(BOND)=217.541 E(ANGL)=186.486 | | E(DIHE)=3.247 E(IMPR)=8.018 E(VDW )=129.077 E(ELEC)=421.695 | | E(HARM)=710.508 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5693.117 E(kin)=8852.049 temperature=496.357 | | Etotal =-14545.166 grad(E)=35.769 E(BOND)=3396.305 E(ANGL)=2423.932 | | E(DIHE)=672.506 E(IMPR)=125.489 E(VDW )=1939.453 E(ELEC)=-25040.239 | | E(HARM)=1838.628 E(CDIH)=18.887 E(NCS )=0.000 E(NOE )=79.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5407.208 E(kin)=8980.230 temperature=503.544 | | Etotal =-14387.438 grad(E)=35.334 E(BOND)=3355.138 E(ANGL)=2325.598 | | E(DIHE)=666.096 E(IMPR)=130.802 E(VDW )=1822.898 E(ELEC)=-24663.274 | | E(HARM)=1873.076 E(CDIH)=16.176 E(NCS )=0.000 E(NOE )=86.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.016 E(kin)=159.130 temperature=8.923 | | Etotal =259.877 grad(E)=0.821 E(BOND)=112.638 E(ANGL)=90.263 | | E(DIHE)=3.214 E(IMPR)=3.007 E(VDW )=42.147 E(ELEC)=159.081 | | E(HARM)=82.285 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=5.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6357.485 E(kin)=8582.494 temperature=481.242 | | Etotal =-14939.979 grad(E)=34.351 E(BOND)=3211.651 E(ANGL)=2228.462 | | E(DIHE)=661.603 E(IMPR)=124.436 E(VDW )=1863.473 E(ELEC)=-24895.570 | | E(HARM)=1766.458 E(CDIH)=15.812 E(NCS )=0.000 E(NOE )=83.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1418.632 E(kin)=472.862 temperature=26.515 | | Etotal =1109.448 grad(E)=1.664 E(BOND)=224.931 E(ANGL)=175.777 | | E(DIHE)=5.534 E(IMPR)=8.786 E(VDW )=104.235 E(ELEC)=394.370 | | E(HARM)=516.878 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=5.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5590.354 E(kin)=8820.164 temperature=494.569 | | Etotal =-14410.518 grad(E)=35.172 E(BOND)=3298.425 E(ANGL)=2348.191 | | E(DIHE)=676.778 E(IMPR)=131.314 E(VDW )=1883.605 E(ELEC)=-24801.216 | | E(HARM)=1945.386 E(CDIH)=29.573 E(NCS )=0.000 E(NOE )=77.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5683.433 E(kin)=8896.663 temperature=498.858 | | Etotal =-14580.096 grad(E)=34.954 E(BOND)=3298.228 E(ANGL)=2289.458 | | E(DIHE)=671.784 E(IMPR)=125.997 E(VDW )=1934.753 E(ELEC)=-24869.929 | | E(HARM)=1872.957 E(CDIH)=18.278 E(NCS )=0.000 E(NOE )=78.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.113 E(kin)=109.791 temperature=6.156 | | Etotal =123.937 grad(E)=0.668 E(BOND)=95.024 E(ANGL)=77.801 | | E(DIHE)=2.168 E(IMPR)=3.090 E(VDW )=47.884 E(ELEC)=86.758 | | E(HARM)=38.947 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=9.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6132.801 E(kin)=8687.217 temperature=487.114 | | Etotal =-14820.018 grad(E)=34.552 E(BOND)=3240.510 E(ANGL)=2248.794 | | E(DIHE)=664.997 E(IMPR)=124.956 E(VDW )=1887.233 E(ELEC)=-24887.023 | | E(HARM)=1801.958 E(CDIH)=16.634 E(NCS )=0.000 E(NOE )=81.923 | | 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 150 steps ----------------------- | E(kin)+E(total)=1201.384 E(kin)=418.351 temperature=23.458 | | Etotal =924.384 grad(E)=1.440 E(BOND)=195.972 E(ANGL)=153.111 | | E(DIHE)=6.709 E(IMPR)=7.429 E(VDW )=95.586 E(ELEC)=326.099 | | E(HARM)=425.600 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=7.446 | | 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 777686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5835.512 E(kin)=9142.809 temperature=512.660 | | Etotal =-14978.321 grad(E)=33.814 E(BOND)=3095.026 E(ANGL)=2270.627 | | E(DIHE)=665.708 E(IMPR)=114.071 E(VDW )=1882.015 E(ELEC)=-24885.005 | | E(HARM)=1758.010 E(CDIH)=23.914 E(NCS )=0.000 E(NOE )=97.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5660.178 E(kin)=8965.871 temperature=502.739 | | Etotal =-14626.049 grad(E)=34.967 E(BOND)=3287.254 E(ANGL)=2295.573 | | E(DIHE)=668.317 E(IMPR)=130.401 E(VDW )=1909.811 E(ELEC)=-24873.813 | | E(HARM)=1858.187 E(CDIH)=18.981 E(NCS )=0.000 E(NOE )=79.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.970 E(kin)=102.437 temperature=5.744 | | Etotal =149.667 grad(E)=0.735 E(BOND)=106.964 E(ANGL)=71.482 | | E(DIHE)=5.300 E(IMPR)=8.488 E(VDW )=23.511 E(ELEC)=81.702 | | E(HARM)=53.831 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=6.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6014.645 E(kin)=8756.881 temperature=491.020 | | Etotal =-14771.526 grad(E)=34.656 E(BOND)=3252.196 E(ANGL)=2260.489 | | E(DIHE)=665.827 E(IMPR)=126.317 E(VDW )=1892.878 E(ELEC)=-24883.721 | | E(HARM)=1816.015 E(CDIH)=17.221 E(NCS )=0.000 E(NOE )=81.252 | | 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 200 steps ----------------------- | E(kin)+E(total)=1061.256 E(kin)=385.286 temperature=21.604 | | Etotal =808.405 grad(E)=1.313 E(BOND)=179.091 E(ANGL)=138.816 | | E(DIHE)=6.546 E(IMPR)=8.060 E(VDW )=84.180 E(ELEC)=285.406 | | E(HARM)=370.363 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=7.307 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.02715 0.01134 0.02272 ang. mom. [amu A/ps] : -20150.85689-420621.32820 9658.08771 kin. ener. [Kcal/mol] : 0.49408 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00921 0.01375 -0.05066 ang. mom. [amu A/ps] :-141602.78293 340213.27773 -26022.75618 kin. ener. [Kcal/mol] : 1.01536 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/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 15061 exclusions, 5043 interactions(1-4) and 10018 GB exclusions NBONDS: found 777876 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)=-6350.098 E(kin)=9054.817 temperature=507.726 | | Etotal =-15404.915 grad(E)=33.344 E(BOND)=3095.026 E(ANGL)=2270.627 | | E(DIHE)=1997.124 E(IMPR)=114.071 E(VDW )=1882.015 E(ELEC)=-24885.005 | | E(HARM)=0.000 E(CDIH)=23.914 E(NCS )=0.000 E(NOE )=97.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5301.723 E(kin)=8758.394 temperature=491.105 | | Etotal =-14060.117 grad(E)=34.425 E(BOND)=3156.917 E(ANGL)=2502.257 | | E(DIHE)=1840.282 E(IMPR)=167.643 E(VDW )=1583.780 E(ELEC)=-23425.315 | | E(HARM)=0.000 E(CDIH)=21.384 E(NCS )=0.000 E(NOE )=92.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5876.738 E(kin)=8780.661 temperature=492.354 | | Etotal =-14657.399 grad(E)=33.845 E(BOND)=3172.639 E(ANGL)=2331.425 | | E(DIHE)=1883.278 E(IMPR)=143.962 E(VDW )=1972.640 E(ELEC)=-24271.718 | | E(HARM)=0.000 E(CDIH)=18.963 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=382.521 E(kin)=119.106 temperature=6.679 | | Etotal =410.262 grad(E)=0.463 E(BOND)=88.947 E(ANGL)=82.019 | | E(DIHE)=38.948 E(IMPR)=10.397 E(VDW )=172.942 E(ELEC)=460.114 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=6.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4398.104 E(kin)=8814.438 temperature=494.248 | | Etotal =-13212.542 grad(E)=35.693 E(BOND)=3173.749 E(ANGL)=2758.086 | | E(DIHE)=1842.709 E(IMPR)=173.074 E(VDW )=784.203 E(ELEC)=-22051.518 | | E(HARM)=0.000 E(CDIH)=24.799 E(NCS )=0.000 E(NOE )=82.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4856.930 E(kin)=8811.328 temperature=494.073 | | Etotal =-13668.259 grad(E)=34.714 E(BOND)=3247.647 E(ANGL)=2539.337 | | E(DIHE)=1828.028 E(IMPR)=172.428 E(VDW )=1118.400 E(ELEC)=-22686.761 | | E(HARM)=0.000 E(CDIH)=20.931 E(NCS )=0.000 E(NOE )=91.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=261.130 E(kin)=82.912 temperature=4.649 | | Etotal =281.487 grad(E)=0.587 E(BOND)=76.887 E(ANGL)=90.533 | | E(DIHE)=6.193 E(IMPR)=5.768 E(VDW )=222.194 E(ELEC)=397.510 | | E(HARM)=0.000 E(CDIH)=6.344 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5366.834 E(kin)=8795.995 temperature=493.214 | | Etotal =-14162.829 grad(E)=34.280 E(BOND)=3210.143 E(ANGL)=2435.381 | | E(DIHE)=1855.653 E(IMPR)=158.195 E(VDW )=1545.520 E(ELEC)=-23479.239 | | E(HARM)=0.000 E(CDIH)=19.947 E(NCS )=0.000 E(NOE )=91.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=606.018 E(kin)=103.756 temperature=5.818 | | Etotal =606.938 grad(E)=0.684 E(BOND)=91.203 E(ANGL)=135.161 | | E(DIHE)=39.253 E(IMPR)=16.530 E(VDW )=471.244 E(ELEC)=901.600 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=9.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3914.193 E(kin)=8850.311 temperature=496.259 | | Etotal =-12764.504 grad(E)=36.267 E(BOND)=3276.123 E(ANGL)=2703.850 | | E(DIHE)=1883.613 E(IMPR)=172.990 E(VDW )=596.749 E(ELEC)=-21523.680 | | E(HARM)=0.000 E(CDIH)=28.202 E(NCS )=0.000 E(NOE )=97.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4134.828 E(kin)=8861.252 temperature=496.873 | | Etotal =-12996.080 grad(E)=35.464 E(BOND)=3329.398 E(ANGL)=2641.852 | | E(DIHE)=1874.236 E(IMPR)=176.170 E(VDW )=654.356 E(ELEC)=-21786.238 | | E(HARM)=0.000 E(CDIH)=21.948 E(NCS )=0.000 E(NOE )=92.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.779 E(kin)=84.717 temperature=4.750 | | Etotal =154.052 grad(E)=0.666 E(BOND)=72.084 E(ANGL)=66.861 | | E(DIHE)=13.372 E(IMPR)=4.392 E(VDW )=59.337 E(ELEC)=178.078 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=7.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4956.165 E(kin)=8817.747 temperature=494.433 | | Etotal =-13773.912 grad(E)=34.674 E(BOND)=3249.895 E(ANGL)=2504.205 | | E(DIHE)=1861.847 E(IMPR)=164.187 E(VDW )=1248.465 E(ELEC)=-22914.906 | | E(HARM)=0.000 E(CDIH)=20.614 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 150 steps ----------------------- | E(kin)+E(total)=767.114 E(kin)=102.545 temperature=5.750 | | Etotal =745.658 grad(E)=0.879 E(BOND)=102.165 E(ANGL)=152.127 | | E(DIHE)=34.110 E(IMPR)=16.137 E(VDW )=570.704 E(ELEC)=1090.613 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=8.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3845.318 E(kin)=8838.746 temperature=495.611 | | Etotal =-12684.064 grad(E)=35.788 E(BOND)=3336.041 E(ANGL)=2691.255 | | E(DIHE)=1842.216 E(IMPR)=188.349 E(VDW )=603.661 E(ELEC)=-21471.989 | | E(HARM)=0.000 E(CDIH)=21.501 E(NCS )=0.000 E(NOE )=104.903 | | 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)=-3857.022 E(kin)=8908.074 temperature=499.498 | | Etotal =-12765.097 grad(E)=35.677 E(BOND)=3344.914 E(ANGL)=2662.556 | | E(DIHE)=1864.837 E(IMPR)=178.374 E(VDW )=546.283 E(ELEC)=-21478.477 | | E(HARM)=0.000 E(CDIH)=25.090 E(NCS )=0.000 E(NOE )=91.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.277 E(kin)=85.576 temperature=4.798 | | Etotal =93.211 grad(E)=0.627 E(BOND)=63.477 E(ANGL)=83.190 | | E(DIHE)=9.618 E(IMPR)=6.864 E(VDW )=45.441 E(ELEC)=67.113 | | E(HARM)=0.000 E(CDIH)=6.345 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 200 steps ----------------------------- | E(kin)+E(total)=-4681.380 E(kin)=8840.329 temperature=495.700 | | Etotal =-13521.709 grad(E)=34.925 E(BOND)=3273.650 E(ANGL)=2543.793 | | E(DIHE)=1862.595 E(IMPR)=167.733 E(VDW )=1072.920 E(ELEC)=-22555.799 | | E(HARM)=0.000 E(CDIH)=21.733 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=817.445 E(kin)=106.053 temperature=5.947 | | Etotal =781.023 grad(E)=0.931 E(BOND)=102.609 E(ANGL)=154.236 | | E(DIHE)=29.957 E(IMPR)=15.647 E(VDW )=580.726 E(ELEC)=1131.405 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=9.009 | | 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 744235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3607.117 E(kin)=9032.278 temperature=506.463 | | Etotal =-12639.395 grad(E)=35.202 E(BOND)=3379.221 E(ANGL)=2634.560 | | E(DIHE)=1861.288 E(IMPR)=189.618 E(VDW )=546.469 E(ELEC)=-21355.206 | | E(HARM)=0.000 E(CDIH)=20.202 E(NCS )=0.000 E(NOE )=84.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3684.505 E(kin)=8890.086 temperature=498.490 | | Etotal =-12574.591 grad(E)=35.856 E(BOND)=3373.745 E(ANGL)=2687.038 | | E(DIHE)=1848.285 E(IMPR)=187.152 E(VDW )=578.901 E(ELEC)=-21366.599 | | E(HARM)=0.000 E(CDIH)=19.858 E(NCS )=0.000 E(NOE )=97.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.266 E(kin)=88.612 temperature=4.969 | | Etotal =114.090 grad(E)=0.637 E(BOND)=74.969 E(ANGL)=72.386 | | E(DIHE)=9.813 E(IMPR)=7.681 E(VDW )=24.784 E(ELEC)=83.308 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=6.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4482.005 E(kin)=8850.280 temperature=496.258 | | Etotal =-13332.285 grad(E)=35.111 E(BOND)=3293.669 E(ANGL)=2572.442 | | E(DIHE)=1859.733 E(IMPR)=171.617 E(VDW )=974.116 E(ELEC)=-22317.959 | | E(HARM)=0.000 E(CDIH)=21.358 E(NCS )=0.000 E(NOE )=92.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=833.684 E(kin)=104.711 temperature=5.871 | | Etotal =796.320 grad(E)=0.955 E(BOND)=105.593 E(ANGL)=152.846 | | E(DIHE)=27.748 E(IMPR)=16.370 E(VDW )=555.847 E(ELEC)=1118.804 | | E(HARM)=0.000 E(CDIH)=5.720 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 | ------------------------------------------------------------------------------- NBONDS: found 738154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3623.574 E(kin)=8834.348 temperature=495.364 | | Etotal =-12457.922 grad(E)=35.619 E(BOND)=3400.635 E(ANGL)=2740.553 | | E(DIHE)=1867.114 E(IMPR)=186.448 E(VDW )=554.042 E(ELEC)=-21340.640 | | E(HARM)=0.000 E(CDIH)=36.882 E(NCS )=0.000 E(NOE )=97.045 | | 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)=-3610.451 E(kin)=8915.930 temperature=499.939 | | Etotal =-12526.381 grad(E)=35.843 E(BOND)=3367.975 E(ANGL)=2680.728 | | E(DIHE)=1865.025 E(IMPR)=184.396 E(VDW )=554.054 E(ELEC)=-21290.298 | | E(HARM)=0.000 E(CDIH)=21.442 E(NCS )=0.000 E(NOE )=90.295 | | 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)=28.202 E(kin)=70.236 temperature=3.938 | | Etotal =71.716 grad(E)=0.359 E(BOND)=56.739 E(ANGL)=52.341 | | E(DIHE)=7.563 E(IMPR)=5.802 E(VDW )=19.027 E(ELEC)=49.177 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=5.109 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4336.746 E(kin)=8861.222 temperature=496.871 | | Etotal =-13197.968 grad(E)=35.233 E(BOND)=3306.053 E(ANGL)=2590.489 | | E(DIHE)=1860.615 E(IMPR)=173.747 E(VDW )=904.106 E(ELEC)=-22146.682 | | E(HARM)=0.000 E(CDIH)=21.372 E(NCS )=0.000 E(NOE )=92.332 | | 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 300 steps ----------------------- | E(kin)+E(total)=827.541 E(kin)=102.751 temperature=5.762 | | Etotal =787.084 grad(E)=0.925 E(BOND)=102.932 E(ANGL)=146.811 | | E(DIHE)=25.594 E(IMPR)=15.862 E(VDW )=531.074 E(ELEC)=1090.955 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=8.322 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3718.785 E(kin)=8899.626 temperature=499.025 | | Etotal =-12618.411 grad(E)=35.549 E(BOND)=3439.821 E(ANGL)=2614.135 | | E(DIHE)=1836.389 E(IMPR)=171.628 E(VDW )=669.340 E(ELEC)=-21463.953 | | E(HARM)=0.000 E(CDIH)=21.970 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3683.736 E(kin)=8930.464 temperature=500.754 | | Etotal =-12614.201 grad(E)=35.655 E(BOND)=3352.845 E(ANGL)=2689.749 | | E(DIHE)=1838.792 E(IMPR)=186.358 E(VDW )=602.745 E(ELEC)=-21399.870 | | E(HARM)=0.000 E(CDIH)=21.511 E(NCS )=0.000 E(NOE )=93.669 | | 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)=68.464 E(kin)=51.304 temperature=2.877 | | Etotal =77.880 grad(E)=0.215 E(BOND)=72.496 E(ANGL)=47.181 | | E(DIHE)=11.829 E(IMPR)=9.320 E(VDW )=19.921 E(ELEC)=55.300 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=7.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4243.459 E(kin)=8871.114 temperature=497.426 | | Etotal =-13114.572 grad(E)=35.294 E(BOND)=3312.738 E(ANGL)=2604.669 | | E(DIHE)=1857.497 E(IMPR)=175.549 E(VDW )=861.054 E(ELEC)=-22039.994 | | E(HARM)=0.000 E(CDIH)=21.392 E(NCS )=0.000 E(NOE )=92.523 | | 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 350 steps ----------------------- | E(kin)+E(total)=799.923 E(kin)=100.063 temperature=5.611 | | Etotal =757.361 grad(E)=0.873 E(BOND)=100.501 E(ANGL)=141.417 | | E(DIHE)=25.294 E(IMPR)=15.734 E(VDW )=502.917 E(ELEC)=1043.497 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=8.216 | | 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 730318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3675.726 E(kin)=8932.271 temperature=500.855 | | Etotal =-12607.997 grad(E)=35.337 E(BOND)=3349.980 E(ANGL)=2630.623 | | E(DIHE)=1873.523 E(IMPR)=187.779 E(VDW )=711.265 E(ELEC)=-21486.330 | | E(HARM)=0.000 E(CDIH)=23.138 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3644.146 E(kin)=8911.870 temperature=499.711 | | Etotal =-12556.016 grad(E)=35.654 E(BOND)=3362.195 E(ANGL)=2665.144 | | E(DIHE)=1861.538 E(IMPR)=182.025 E(VDW )=663.655 E(ELEC)=-21413.361 | | E(HARM)=0.000 E(CDIH)=20.459 E(NCS )=0.000 E(NOE )=102.330 | | 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)=43.134 E(kin)=51.242 temperature=2.873 | | Etotal =59.413 grad(E)=0.206 E(BOND)=65.793 E(ANGL)=43.011 | | E(DIHE)=10.392 E(IMPR)=7.090 E(VDW )=29.006 E(ELEC)=70.738 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=6.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4168.545 E(kin)=8876.208 temperature=497.711 | | Etotal =-13044.753 grad(E)=35.339 E(BOND)=3318.920 E(ANGL)=2612.229 | | E(DIHE)=1858.002 E(IMPR)=176.358 E(VDW )=836.379 E(ELEC)=-21961.665 | | E(HARM)=0.000 E(CDIH)=21.275 E(NCS )=0.000 E(NOE )=93.749 | | 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 400 steps ----------------------- | E(kin)+E(total)=774.215 E(kin)=96.286 temperature=5.399 | | Etotal =732.435 grad(E)=0.829 E(BOND)=98.216 E(ANGL)=134.649 | | E(DIHE)=23.981 E(IMPR)=15.082 E(VDW )=475.054 E(ELEC)=998.173 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=8.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3641.016 E(kin)=8916.205 temperature=499.954 | | Etotal =-12557.221 grad(E)=35.687 E(BOND)=3384.385 E(ANGL)=2616.870 | | E(DIHE)=1848.092 E(IMPR)=180.379 E(VDW )=660.108 E(ELEC)=-21380.564 | | E(HARM)=0.000 E(CDIH)=32.073 E(NCS )=0.000 E(NOE )=101.436 | | 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)=-3604.650 E(kin)=8913.896 temperature=499.825 | | Etotal =-12518.546 grad(E)=35.667 E(BOND)=3362.020 E(ANGL)=2684.641 | | E(DIHE)=1853.068 E(IMPR)=181.355 E(VDW )=672.821 E(ELEC)=-21390.400 | | E(HARM)=0.000 E(CDIH)=18.454 E(NCS )=0.000 E(NOE )=99.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.454 E(kin)=49.191 temperature=2.758 | | Etotal =52.680 grad(E)=0.270 E(BOND)=53.566 E(ANGL)=37.768 | | E(DIHE)=20.527 E(IMPR)=7.002 E(VDW )=15.762 E(ELEC)=58.288 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=7.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4105.890 E(kin)=8880.396 temperature=497.946 | | Etotal =-12986.286 grad(E)=35.375 E(BOND)=3323.709 E(ANGL)=2620.274 | | E(DIHE)=1857.454 E(IMPR)=176.913 E(VDW )=818.206 E(ELEC)=-21898.191 | | E(HARM)=0.000 E(CDIH)=20.962 E(NCS )=0.000 E(NOE )=94.388 | | 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 450 steps ----------------------- | E(kin)+E(total)=751.206 E(kin)=93.005 temperature=5.215 | | Etotal =710.289 grad(E)=0.793 E(BOND)=95.273 E(ANGL)=129.584 | | E(DIHE)=23.673 E(IMPR)=14.495 E(VDW )=450.856 E(ELEC)=958.255 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=8.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3617.777 E(kin)=8881.716 temperature=498.020 | | Etotal =-12499.493 grad(E)=35.862 E(BOND)=3414.441 E(ANGL)=2728.996 | | E(DIHE)=1854.498 E(IMPR)=184.593 E(VDW )=711.451 E(ELEC)=-21519.005 | | E(HARM)=0.000 E(CDIH)=12.742 E(NCS )=0.000 E(NOE )=112.790 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3625.336 E(kin)=8914.973 temperature=499.885 | | Etotal =-12540.309 grad(E)=35.615 E(BOND)=3334.045 E(ANGL)=2689.989 | | E(DIHE)=1844.129 E(IMPR)=194.223 E(VDW )=637.992 E(ELEC)=-21363.443 | | E(HARM)=0.000 E(CDIH)=22.185 E(NCS )=0.000 E(NOE )=100.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.330 E(kin)=51.446 temperature=2.885 | | Etotal =61.473 grad(E)=0.285 E(BOND)=54.980 E(ANGL)=40.840 | | E(DIHE)=5.983 E(IMPR)=8.352 E(VDW )=39.076 E(ELEC)=72.163 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=10.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4057.834 E(kin)=8883.854 temperature=498.140 | | Etotal =-12941.688 grad(E)=35.399 E(BOND)=3324.742 E(ANGL)=2627.246 | | E(DIHE)=1856.122 E(IMPR)=178.644 E(VDW )=800.185 E(ELEC)=-21844.717 | | E(HARM)=0.000 E(CDIH)=21.084 E(NCS )=0.000 E(NOE )=95.006 | | 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 500 steps ----------------------- | E(kin)+E(total)=727.183 E(kin)=90.317 temperature=5.064 | | Etotal =687.268 grad(E)=0.761 E(BOND)=92.093 E(ANGL)=125.368 | | E(DIHE)=22.890 E(IMPR)=14.935 E(VDW )=431.300 E(ELEC)=923.409 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=9.155 | | 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 724947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3644.758 E(kin)=8868.887 temperature=497.301 | | Etotal =-12513.646 grad(E)=35.562 E(BOND)=3465.703 E(ANGL)=2628.045 | | E(DIHE)=1830.131 E(IMPR)=159.359 E(VDW )=687.913 E(ELEC)=-21419.143 | | E(HARM)=0.000 E(CDIH)=18.435 E(NCS )=0.000 E(NOE )=115.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3658.618 E(kin)=8919.057 temperature=500.114 | | Etotal =-12577.676 grad(E)=35.551 E(BOND)=3338.153 E(ANGL)=2666.735 | | E(DIHE)=1826.857 E(IMPR)=171.563 E(VDW )=713.800 E(ELEC)=-21417.671 | | E(HARM)=0.000 E(CDIH)=20.302 E(NCS )=0.000 E(NOE )=102.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.956 E(kin)=42.149 temperature=2.363 | | Etotal =45.456 grad(E)=0.180 E(BOND)=68.387 E(ANGL)=49.901 | | E(DIHE)=13.495 E(IMPR)=7.537 E(VDW )=42.905 E(ELEC)=55.922 | | E(HARM)=0.000 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=9.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4021.542 E(kin)=8887.054 temperature=498.320 | | Etotal =-12908.596 grad(E)=35.413 E(BOND)=3325.961 E(ANGL)=2630.836 | | E(DIHE)=1853.461 E(IMPR)=178.001 E(VDW )=792.331 E(ELEC)=-21805.894 | | E(HARM)=0.000 E(CDIH)=21.013 E(NCS )=0.000 E(NOE )=95.695 | | 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 550 steps ----------------------- | E(kin)+E(total)=702.823 E(kin)=87.633 temperature=4.914 | | Etotal =663.729 grad(E)=0.729 E(BOND)=90.278 E(ANGL)=121.010 | | E(DIHE)=23.741 E(IMPR)=14.563 E(VDW )=412.181 E(ELEC)=889.114 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=9.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3521.359 E(kin)=8940.961 temperature=501.342 | | Etotal =-12462.320 grad(E)=35.371 E(BOND)=3479.701 E(ANGL)=2575.611 | | E(DIHE)=1829.827 E(IMPR)=180.781 E(VDW )=688.530 E(ELEC)=-21352.596 | | E(HARM)=0.000 E(CDIH)=32.897 E(NCS )=0.000 E(NOE )=102.928 | | 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)=-3589.430 E(kin)=8902.777 temperature=499.201 | | Etotal =-12492.207 grad(E)=35.615 E(BOND)=3328.003 E(ANGL)=2687.177 | | E(DIHE)=1844.858 E(IMPR)=176.127 E(VDW )=682.276 E(ELEC)=-21331.263 | | E(HARM)=0.000 E(CDIH)=19.728 E(NCS )=0.000 E(NOE )=100.887 | | 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)=54.353 E(kin)=49.554 temperature=2.779 | | Etotal =73.120 grad(E)=0.227 E(BOND)=57.959 E(ANGL)=51.988 | | E(DIHE)=7.192 E(IMPR)=7.873 E(VDW )=9.974 E(ELEC)=64.922 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=10.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3985.533 E(kin)=8888.364 temperature=498.393 | | Etotal =-12873.897 grad(E)=35.430 E(BOND)=3326.132 E(ANGL)=2635.531 | | E(DIHE)=1852.744 E(IMPR)=177.844 E(VDW )=783.160 E(ELEC)=-21766.342 | | E(HARM)=0.000 E(CDIH)=20.906 E(NCS )=0.000 E(NOE )=96.128 | | 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 600 steps ----------------------- | E(kin)+E(total)=683.598 E(kin)=85.224 temperature=4.779 | | Etotal =646.154 grad(E)=0.703 E(BOND)=88.041 E(ANGL)=117.860 | | E(DIHE)=22.949 E(IMPR)=14.136 E(VDW )=395.814 E(ELEC)=861.514 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=9.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3482.308 E(kin)=8883.825 temperature=498.138 | | Etotal =-12366.132 grad(E)=35.626 E(BOND)=3445.463 E(ANGL)=2637.445 | | E(DIHE)=1833.239 E(IMPR)=185.814 E(VDW )=746.108 E(ELEC)=-21327.061 | | E(HARM)=0.000 E(CDIH)=14.287 E(NCS )=0.000 E(NOE )=98.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3482.372 E(kin)=8910.291 temperature=499.623 | | Etotal =-12392.663 grad(E)=35.776 E(BOND)=3338.793 E(ANGL)=2694.611 | | E(DIHE)=1834.094 E(IMPR)=176.179 E(VDW )=705.664 E(ELEC)=-21258.618 | | E(HARM)=0.000 E(CDIH)=22.149 E(NCS )=0.000 E(NOE )=94.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.765 E(kin)=49.886 temperature=2.797 | | Etotal =54.921 grad(E)=0.251 E(BOND)=64.831 E(ANGL)=47.132 | | E(DIHE)=8.545 E(IMPR)=4.188 E(VDW )=27.978 E(ELEC)=42.168 | | E(HARM)=0.000 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=6.475 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3946.828 E(kin)=8890.051 temperature=498.488 | | Etotal =-12836.879 grad(E)=35.456 E(BOND)=3327.106 E(ANGL)=2640.076 | | E(DIHE)=1851.310 E(IMPR)=177.716 E(VDW )=777.199 E(ELEC)=-21727.286 | | E(HARM)=0.000 E(CDIH)=21.002 E(NCS )=0.000 E(NOE )=96.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=670.380 E(kin)=83.247 temperature=4.668 | | Etotal =634.093 grad(E)=0.686 E(BOND)=86.543 E(ANGL)=115.070 | | E(DIHE)=22.725 E(IMPR)=13.639 E(VDW )=380.925 E(ELEC)=838.782 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=9.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3395.738 E(kin)=8806.172 temperature=493.784 | | Etotal =-12201.909 grad(E)=36.275 E(BOND)=3435.093 E(ANGL)=2687.155 | | E(DIHE)=1810.444 E(IMPR)=187.977 E(VDW )=563.116 E(ELEC)=-21005.361 | | E(HARM)=0.000 E(CDIH)=16.397 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3448.744 E(kin)=8907.333 temperature=499.457 | | Etotal =-12356.077 grad(E)=35.786 E(BOND)=3342.400 E(ANGL)=2667.531 | | E(DIHE)=1817.995 E(IMPR)=180.256 E(VDW )=600.714 E(ELEC)=-21078.305 | | E(HARM)=0.000 E(CDIH)=19.680 E(NCS )=0.000 E(NOE )=93.653 | | 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)=28.033 E(kin)=52.453 temperature=2.941 | | Etotal =65.250 grad(E)=0.388 E(BOND)=58.318 E(ANGL)=39.065 | | E(DIHE)=11.294 E(IMPR)=6.813 E(VDW )=66.123 E(ELEC)=107.670 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=8.485 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3911.251 E(kin)=8891.285 temperature=498.557 | | Etotal =-12802.536 grad(E)=35.480 E(BOND)=3328.198 E(ANGL)=2642.037 | | E(DIHE)=1848.930 E(IMPR)=177.898 E(VDW )=764.593 E(ELEC)=-21680.930 | | E(HARM)=0.000 E(CDIH)=20.907 E(NCS )=0.000 E(NOE )=95.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=658.650 E(kin)=81.556 temperature=4.573 | | Etotal =623.692 grad(E)=0.674 E(BOND)=84.930 E(ANGL)=111.599 | | E(DIHE)=23.712 E(IMPR)=13.284 E(VDW )=370.294 E(ELEC)=825.872 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=9.445 | | 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 725271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3521.074 E(kin)=8936.873 temperature=501.113 | | Etotal =-12457.947 grad(E)=35.822 E(BOND)=3260.733 E(ANGL)=2694.346 | | E(DIHE)=1826.433 E(IMPR)=188.814 E(VDW )=689.964 E(ELEC)=-21226.411 | | E(HARM)=0.000 E(CDIH)=16.405 E(NCS )=0.000 E(NOE )=91.770 | | 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)=-3430.401 E(kin)=8935.094 temperature=501.013 | | Etotal =-12365.495 grad(E)=35.772 E(BOND)=3328.919 E(ANGL)=2681.739 | | E(DIHE)=1821.468 E(IMPR)=181.891 E(VDW )=628.485 E(ELEC)=-21122.145 | | E(HARM)=0.000 E(CDIH)=21.440 E(NCS )=0.000 E(NOE )=92.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.367 E(kin)=53.926 temperature=3.024 | | Etotal =79.837 grad(E)=0.204 E(BOND)=61.035 E(ANGL)=49.581 | | E(DIHE)=11.540 E(IMPR)=7.194 E(VDW )=45.286 E(ELEC)=99.635 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=6.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3879.194 E(kin)=8894.206 temperature=498.721 | | Etotal =-12773.400 grad(E)=35.499 E(BOND)=3328.246 E(ANGL)=2644.683 | | E(DIHE)=1847.099 E(IMPR)=178.164 E(VDW )=755.519 E(ELEC)=-21643.678 | | E(HARM)=0.000 E(CDIH)=20.943 E(NCS )=0.000 E(NOE )=95.624 | | 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 750 steps ----------------------- | E(kin)+E(total)=647.685 E(kin)=80.754 temperature=4.528 | | Etotal =612.673 grad(E)=0.658 E(BOND)=83.550 E(ANGL)=109.023 | | E(DIHE)=24.095 E(IMPR)=13.006 E(VDW )=359.535 E(ELEC)=810.360 | | E(HARM)=0.000 E(CDIH)=6.036 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 | ------------------------------------------------------------------------------- NBONDS: found 726901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3554.694 E(kin)=8878.834 temperature=497.859 | | Etotal =-12433.528 grad(E)=35.724 E(BOND)=3379.006 E(ANGL)=2618.669 | | E(DIHE)=1801.011 E(IMPR)=174.285 E(VDW )=812.584 E(ELEC)=-21329.210 | | E(HARM)=0.000 E(CDIH)=20.081 E(NCS )=0.000 E(NOE )=90.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3519.751 E(kin)=8919.338 temperature=500.130 | | Etotal =-12439.089 grad(E)=35.725 E(BOND)=3326.191 E(ANGL)=2639.146 | | E(DIHE)=1824.822 E(IMPR)=179.525 E(VDW )=688.224 E(ELEC)=-21209.048 | | E(HARM)=0.000 E(CDIH)=17.179 E(NCS )=0.000 E(NOE )=94.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.745 E(kin)=49.005 temperature=2.748 | | Etotal =55.000 grad(E)=0.257 E(BOND)=51.202 E(ANGL)=31.263 | | E(DIHE)=13.513 E(IMPR)=5.744 E(VDW )=58.274 E(ELEC)=88.092 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=4.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3856.729 E(kin)=8895.777 temperature=498.809 | | Etotal =-12752.505 grad(E)=35.514 E(BOND)=3328.118 E(ANGL)=2644.337 | | E(DIHE)=1845.707 E(IMPR)=178.249 E(VDW )=751.313 E(ELEC)=-21616.513 | | E(HARM)=0.000 E(CDIH)=20.707 E(NCS )=0.000 E(NOE )=95.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=633.161 E(kin)=79.377 temperature=4.451 | | Etotal =598.870 grad(E)=0.642 E(BOND)=81.905 E(ANGL)=105.859 | | E(DIHE)=24.182 E(IMPR)=12.679 E(VDW )=348.804 E(ELEC)=791.956 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=9.099 | | 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 729463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3431.836 E(kin)=8970.870 temperature=503.019 | | Etotal =-12402.705 grad(E)=35.579 E(BOND)=3239.068 E(ANGL)=2687.623 | | E(DIHE)=1815.172 E(IMPR)=194.637 E(VDW )=746.663 E(ELEC)=-21202.514 | | E(HARM)=0.000 E(CDIH)=18.638 E(NCS )=0.000 E(NOE )=98.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3503.109 E(kin)=8904.209 temperature=499.282 | | Etotal =-12407.318 grad(E)=35.705 E(BOND)=3330.551 E(ANGL)=2642.603 | | E(DIHE)=1807.713 E(IMPR)=181.219 E(VDW )=757.376 E(ELEC)=-21240.301 | | E(HARM)=0.000 E(CDIH)=15.842 E(NCS )=0.000 E(NOE )=97.679 | | 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)=42.360 E(kin)=63.305 temperature=3.550 | | Etotal =74.358 grad(E)=0.228 E(BOND)=71.647 E(ANGL)=29.639 | | E(DIHE)=10.169 E(IMPR)=7.866 E(VDW )=25.227 E(ELEC)=35.362 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=4.146 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3835.928 E(kin)=8896.273 temperature=498.836 | | Etotal =-12732.200 grad(E)=35.525 E(BOND)=3328.261 E(ANGL)=2644.235 | | E(DIHE)=1843.472 E(IMPR)=178.424 E(VDW )=751.670 E(ELEC)=-21594.383 | | E(HARM)=0.000 E(CDIH)=20.421 E(NCS )=0.000 E(NOE )=95.700 | | 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 850 steps ----------------------- | E(kin)+E(total)=619.951 E(kin)=78.548 temperature=4.404 | | Etotal =586.916 grad(E)=0.627 E(BOND)=81.340 E(ANGL)=102.950 | | E(DIHE)=25.227 E(IMPR)=12.467 E(VDW )=338.448 E(ELEC)=773.440 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=8.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3542.527 E(kin)=8914.889 temperature=499.880 | | Etotal =-12457.415 grad(E)=35.510 E(BOND)=3302.452 E(ANGL)=2657.667 | | E(DIHE)=1818.305 E(IMPR)=193.869 E(VDW )=639.126 E(ELEC)=-21185.662 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=102.199 | | 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)=-3490.770 E(kin)=8928.802 temperature=500.660 | | Etotal =-12419.572 grad(E)=35.704 E(BOND)=3320.240 E(ANGL)=2673.552 | | E(DIHE)=1824.450 E(IMPR)=185.738 E(VDW )=674.428 E(ELEC)=-21215.380 | | E(HARM)=0.000 E(CDIH)=22.732 E(NCS )=0.000 E(NOE )=94.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.635 E(kin)=65.692 temperature=3.683 | | Etotal =69.377 grad(E)=0.251 E(BOND)=71.406 E(ANGL)=37.788 | | E(DIHE)=6.674 E(IMPR)=8.200 E(VDW )=31.726 E(ELEC)=33.675 | | E(HARM)=0.000 E(CDIH)=7.762 E(NCS )=0.000 E(NOE )=7.954 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3816.752 E(kin)=8898.080 temperature=498.938 | | Etotal =-12714.832 grad(E)=35.535 E(BOND)=3327.815 E(ANGL)=2645.864 | | E(DIHE)=1842.415 E(IMPR)=178.830 E(VDW )=747.379 E(ELEC)=-21573.328 | | E(HARM)=0.000 E(CDIH)=20.550 E(NCS )=0.000 E(NOE )=95.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=607.701 E(kin)=78.245 temperature=4.387 | | Etotal =575.091 grad(E)=0.614 E(BOND)=80.841 E(ANGL)=100.669 | | E(DIHE)=24.950 E(IMPR)=12.382 E(VDW )=329.473 E(ELEC)=756.687 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=8.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3528.031 E(kin)=8912.171 temperature=499.728 | | Etotal =-12440.202 grad(E)=35.527 E(BOND)=3261.534 E(ANGL)=2677.145 | | E(DIHE)=1826.769 E(IMPR)=170.489 E(VDW )=655.554 E(ELEC)=-21155.173 | | E(HARM)=0.000 E(CDIH)=17.051 E(NCS )=0.000 E(NOE )=106.429 | | 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)=-3494.001 E(kin)=8915.993 temperature=499.942 | | Etotal =-12409.995 grad(E)=35.663 E(BOND)=3310.535 E(ANGL)=2659.834 | | E(DIHE)=1828.833 E(IMPR)=175.987 E(VDW )=696.634 E(ELEC)=-21203.508 | | E(HARM)=0.000 E(CDIH)=23.130 E(NCS )=0.000 E(NOE )=98.560 | | 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)=41.648 E(kin)=61.351 temperature=3.440 | | Etotal =68.860 grad(E)=0.197 E(BOND)=79.148 E(ANGL)=21.121 | | E(DIHE)=7.675 E(IMPR)=9.056 E(VDW )=58.448 E(ELEC)=48.671 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=11.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3799.765 E(kin)=8899.023 temperature=498.991 | | Etotal =-12698.788 grad(E)=35.542 E(BOND)=3326.906 E(ANGL)=2646.599 | | E(DIHE)=1841.700 E(IMPR)=178.680 E(VDW )=744.708 E(ELEC)=-21553.863 | | E(HARM)=0.000 E(CDIH)=20.685 E(NCS )=0.000 E(NOE )=95.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=595.944 E(kin)=77.551 temperature=4.348 | | Etotal =564.097 grad(E)=0.600 E(BOND)=80.845 E(ANGL)=98.154 | | E(DIHE)=24.536 E(IMPR)=12.246 E(VDW )=321.165 E(ELEC)=741.205 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=9.053 | | 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 737385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3532.854 E(kin)=8901.756 temperature=499.144 | | Etotal =-12434.610 grad(E)=35.466 E(BOND)=3233.812 E(ANGL)=2647.355 | | E(DIHE)=1821.981 E(IMPR)=192.998 E(VDW )=547.714 E(ELEC)=-21006.180 | | E(HARM)=0.000 E(CDIH)=31.064 E(NCS )=0.000 E(NOE )=96.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3531.174 E(kin)=8916.666 temperature=499.980 | | Etotal =-12447.840 grad(E)=35.625 E(BOND)=3307.434 E(ANGL)=2636.965 | | E(DIHE)=1829.293 E(IMPR)=179.667 E(VDW )=629.775 E(ELEC)=-21150.054 | | E(HARM)=0.000 E(CDIH)=20.792 E(NCS )=0.000 E(NOE )=98.289 | | 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)=29.004 E(kin)=58.370 temperature=3.273 | | Etotal =59.406 grad(E)=0.147 E(BOND)=50.845 E(ANGL)=35.698 | | E(DIHE)=9.349 E(IMPR)=6.656 E(VDW )=74.025 E(ELEC)=84.919 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=6.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3786.336 E(kin)=8899.905 temperature=499.040 | | Etotal =-12686.240 grad(E)=35.546 E(BOND)=3325.932 E(ANGL)=2646.118 | | E(DIHE)=1841.080 E(IMPR)=178.730 E(VDW )=738.961 E(ELEC)=-21533.673 | | E(HARM)=0.000 E(CDIH)=20.691 E(NCS )=0.000 E(NOE )=95.921 | | 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 1000 steps ----------------------- | E(kin)+E(total)=583.833 E(kin)=76.802 temperature=4.306 | | Etotal =552.687 grad(E)=0.586 E(BOND)=79.726 E(ANGL)=96.024 | | E(DIHE)=24.158 E(IMPR)=12.031 E(VDW )=314.470 E(ELEC)=728.025 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=8.968 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3427.356 E(kin)=8917.207 temperature=500.010 | | Etotal =-12344.563 grad(E)=35.535 E(BOND)=3196.639 E(ANGL)=2653.482 | | E(DIHE)=1841.611 E(IMPR)=188.570 E(VDW )=695.864 E(ELEC)=-21043.769 | | E(HARM)=0.000 E(CDIH)=18.991 E(NCS )=0.000 E(NOE )=104.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3476.934 E(kin)=8904.973 temperature=499.324 | | Etotal =-12381.907 grad(E)=35.625 E(BOND)=3312.048 E(ANGL)=2621.382 | | E(DIHE)=1831.602 E(IMPR)=175.992 E(VDW )=609.250 E(ELEC)=-21042.563 | | E(HARM)=0.000 E(CDIH)=20.435 E(NCS )=0.000 E(NOE )=89.947 | | 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)=35.734 E(kin)=56.203 temperature=3.151 | | Etotal =65.517 grad(E)=0.301 E(BOND)=60.790 E(ANGL)=48.864 | | E(DIHE)=9.592 E(IMPR)=5.080 E(VDW )=75.419 E(ELEC)=57.564 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=9.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3771.602 E(kin)=8900.146 temperature=499.054 | | Etotal =-12671.748 grad(E)=35.550 E(BOND)=3325.271 E(ANGL)=2644.940 | | E(DIHE)=1840.629 E(IMPR)=178.599 E(VDW )=732.784 E(ELEC)=-21510.287 | | E(HARM)=0.000 E(CDIH)=20.679 E(NCS )=0.000 E(NOE )=95.637 | | 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 1050 steps ----------------------- | E(kin)+E(total)=573.613 E(kin)=75.956 temperature=4.259 | | Etotal =543.435 grad(E)=0.576 E(BOND)=78.983 E(ANGL)=94.461 | | E(DIHE)=23.755 E(IMPR)=11.807 E(VDW )=308.571 E(ELEC)=718.246 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=9.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3575.301 E(kin)=8938.977 temperature=501.231 | | Etotal =-12514.278 grad(E)=35.383 E(BOND)=3265.834 E(ANGL)=2627.688 | | E(DIHE)=1824.050 E(IMPR)=185.148 E(VDW )=489.605 E(ELEC)=-21032.289 | | E(HARM)=0.000 E(CDIH)=18.530 E(NCS )=0.000 E(NOE )=107.157 | | 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)=-3504.178 E(kin)=8936.256 temperature=501.078 | | Etotal =-12440.434 grad(E)=35.593 E(BOND)=3306.617 E(ANGL)=2646.786 | | E(DIHE)=1830.880 E(IMPR)=179.778 E(VDW )=577.482 E(ELEC)=-21102.870 | | E(HARM)=0.000 E(CDIH)=21.842 E(NCS )=0.000 E(NOE )=99.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.853 E(kin)=50.372 temperature=2.824 | | Etotal =71.076 grad(E)=0.302 E(BOND)=54.446 E(ANGL)=42.122 | | E(DIHE)=5.242 E(IMPR)=5.967 E(VDW )=62.798 E(ELEC)=54.896 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=6.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3759.447 E(kin)=8901.788 temperature=499.146 | | Etotal =-12661.234 grad(E)=35.551 E(BOND)=3324.423 E(ANGL)=2645.024 | | E(DIHE)=1840.186 E(IMPR)=178.653 E(VDW )=725.725 E(ELEC)=-21491.768 | | E(HARM)=0.000 E(CDIH)=20.731 E(NCS )=0.000 E(NOE )=95.792 | | 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 1100 steps ----------------------- | E(kin)+E(total)=563.303 E(kin)=75.359 temperature=4.226 | | Etotal =533.338 grad(E)=0.566 E(BOND)=78.132 E(ANGL)=92.726 | | E(DIHE)=23.324 E(IMPR)=11.608 E(VDW )=303.502 E(ELEC)=706.943 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=8.993 | | 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 745833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3541.694 E(kin)=8898.927 temperature=498.985 | | Etotal =-12440.621 grad(E)=35.807 E(BOND)=3338.364 E(ANGL)=2652.111 | | E(DIHE)=1830.666 E(IMPR)=186.235 E(VDW )=570.311 E(ELEC)=-21126.016 | | E(HARM)=0.000 E(CDIH)=17.571 E(NCS )=0.000 E(NOE )=90.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3503.768 E(kin)=8913.964 temperature=499.828 | | Etotal =-12417.732 grad(E)=35.573 E(BOND)=3303.115 E(ANGL)=2652.214 | | E(DIHE)=1820.386 E(IMPR)=188.267 E(VDW )=540.532 E(ELEC)=-21035.712 | | E(HARM)=0.000 E(CDIH)=18.213 E(NCS )=0.000 E(NOE )=95.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.420 E(kin)=50.010 temperature=2.804 | | Etotal =52.799 grad(E)=0.239 E(BOND)=46.958 E(ANGL)=48.237 | | E(DIHE)=8.248 E(IMPR)=3.177 E(VDW )=35.227 E(ELEC)=68.732 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=7.589 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3748.330 E(kin)=8902.317 temperature=499.175 | | Etotal =-12650.647 grad(E)=35.552 E(BOND)=3323.497 E(ANGL)=2645.336 | | E(DIHE)=1839.325 E(IMPR)=179.071 E(VDW )=717.673 E(ELEC)=-21471.939 | | E(HARM)=0.000 E(CDIH)=20.622 E(NCS )=0.000 E(NOE )=95.768 | | 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 1150 steps ----------------------- | E(kin)+E(total)=553.422 E(kin)=74.478 temperature=4.176 | | Etotal =524.089 grad(E)=0.556 E(BOND)=77.162 E(ANGL)=91.256 | | E(DIHE)=23.230 E(IMPR)=11.540 E(VDW )=299.314 E(ELEC)=697.778 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=8.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3627.137 E(kin)=8920.773 temperature=500.210 | | Etotal =-12547.910 grad(E)=35.726 E(BOND)=3312.365 E(ANGL)=2603.333 | | E(DIHE)=1792.667 E(IMPR)=180.107 E(VDW )=639.831 E(ELEC)=-21169.211 | | E(HARM)=0.000 E(CDIH)=17.731 E(NCS )=0.000 E(NOE )=75.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3574.231 E(kin)=8928.107 temperature=500.622 | | Etotal =-12502.338 grad(E)=35.507 E(BOND)=3281.533 E(ANGL)=2634.226 | | E(DIHE)=1810.476 E(IMPR)=180.439 E(VDW )=636.178 E(ELEC)=-21148.811 | | E(HARM)=0.000 E(CDIH)=20.485 E(NCS )=0.000 E(NOE )=83.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.704 E(kin)=73.171 temperature=4.103 | | Etotal =78.817 grad(E)=0.250 E(BOND)=57.693 E(ANGL)=48.961 | | E(DIHE)=10.686 E(IMPR)=8.131 E(VDW )=31.856 E(ELEC)=35.821 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=10.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3741.076 E(kin)=8903.392 temperature=499.236 | | Etotal =-12644.467 grad(E)=35.551 E(BOND)=3321.748 E(ANGL)=2644.873 | | E(DIHE)=1838.123 E(IMPR)=179.128 E(VDW )=714.278 E(ELEC)=-21458.476 | | E(HARM)=0.000 E(CDIH)=20.616 E(NCS )=0.000 E(NOE )=95.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=542.949 E(kin)=74.602 temperature=4.183 | | Etotal =514.161 grad(E)=0.547 E(BOND)=76.908 E(ANGL)=89.919 | | E(DIHE)=23.561 E(IMPR)=11.422 E(VDW )=293.536 E(ELEC)=686.170 | | E(HARM)=0.000 E(CDIH)=6.030 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 | ------------------------------------------------------------------------------- NBONDS: found 752223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3692.405 E(kin)=8860.713 temperature=496.843 | | Etotal =-12553.118 grad(E)=35.537 E(BOND)=3298.046 E(ANGL)=2607.765 | | E(DIHE)=1791.461 E(IMPR)=177.078 E(VDW )=658.547 E(ELEC)=-21209.273 | | E(HARM)=0.000 E(CDIH)=19.504 E(NCS )=0.000 E(NOE )=103.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3636.300 E(kin)=8922.782 temperature=500.323 | | Etotal =-12559.082 grad(E)=35.439 E(BOND)=3273.579 E(ANGL)=2609.037 | | E(DIHE)=1799.990 E(IMPR)=176.675 E(VDW )=620.630 E(ELEC)=-21155.460 | | E(HARM)=0.000 E(CDIH)=20.228 E(NCS )=0.000 E(NOE )=96.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.985 E(kin)=57.182 temperature=3.206 | | Etotal =73.696 grad(E)=0.199 E(BOND)=45.782 E(ANGL)=51.957 | | E(DIHE)=5.559 E(IMPR)=6.583 E(VDW )=28.004 E(ELEC)=40.629 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=8.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3736.885 E(kin)=8904.167 temperature=499.279 | | Etotal =-12641.052 grad(E)=35.546 E(BOND)=3319.821 E(ANGL)=2643.440 | | E(DIHE)=1836.597 E(IMPR)=179.030 E(VDW )=710.532 E(ELEC)=-21446.355 | | E(HARM)=0.000 E(CDIH)=20.601 E(NCS )=0.000 E(NOE )=95.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=532.473 E(kin)=74.082 temperature=4.154 | | Etotal =504.266 grad(E)=0.538 E(BOND)=76.493 E(ANGL)=88.991 | | E(DIHE)=24.290 E(IMPR)=11.279 E(VDW )=288.245 E(ELEC)=674.973 | | E(HARM)=0.000 E(CDIH)=6.000 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 | ------------------------------------------------------------------------------- NBONDS: found 754717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3607.233 E(kin)=8888.537 temperature=498.403 | | Etotal =-12495.770 grad(E)=35.432 E(BOND)=3243.061 E(ANGL)=2583.296 | | E(DIHE)=1832.810 E(IMPR)=197.125 E(VDW )=662.093 E(ELEC)=-21122.534 | | E(HARM)=0.000 E(CDIH)=12.706 E(NCS )=0.000 E(NOE )=95.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3641.838 E(kin)=8906.952 temperature=499.435 | | Etotal =-12548.790 grad(E)=35.423 E(BOND)=3276.233 E(ANGL)=2596.555 | | E(DIHE)=1823.583 E(IMPR)=183.294 E(VDW )=594.213 E(ELEC)=-21138.981 | | E(HARM)=0.000 E(CDIH)=19.011 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 50 steps ----------------------- | E(kin)+E(total)=20.038 E(kin)=31.057 temperature=1.741 | | Etotal =35.344 grad(E)=0.159 E(BOND)=48.148 E(ANGL)=31.804 | | E(DIHE)=13.395 E(IMPR)=6.440 E(VDW )=39.924 E(ELEC)=50.562 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=9.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3733.229 E(kin)=8904.274 temperature=499.285 | | Etotal =-12637.504 grad(E)=35.541 E(BOND)=3318.145 E(ANGL)=2641.637 | | E(DIHE)=1836.097 E(IMPR)=179.194 E(VDW )=706.058 E(ELEC)=-21434.533 | | E(HARM)=0.000 E(CDIH)=20.540 E(NCS )=0.000 E(NOE )=95.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=522.467 E(kin)=72.900 temperature=4.088 | | Etotal =494.840 grad(E)=0.529 E(BOND)=76.063 E(ANGL)=87.948 | | E(DIHE)=24.093 E(IMPR)=11.162 E(VDW )=283.639 E(ELEC)=664.573 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=9.307 | | 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 756604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3560.724 E(kin)=8830.968 temperature=495.175 | | Etotal =-12391.693 grad(E)=35.673 E(BOND)=3271.529 E(ANGL)=2641.822 | | E(DIHE)=1829.948 E(IMPR)=202.126 E(VDW )=579.929 E(ELEC)=-21024.634 | | E(HARM)=0.000 E(CDIH)=20.153 E(NCS )=0.000 E(NOE )=87.434 | | 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)=-3582.623 E(kin)=8910.839 temperature=499.653 | | Etotal =-12493.462 grad(E)=35.426 E(BOND)=3277.287 E(ANGL)=2590.396 | | E(DIHE)=1833.184 E(IMPR)=188.833 E(VDW )=592.002 E(ELEC)=-21088.151 | | E(HARM)=0.000 E(CDIH)=19.502 E(NCS )=0.000 E(NOE )=93.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.986 E(kin)=46.961 temperature=2.633 | | Etotal =48.731 grad(E)=0.137 E(BOND)=47.641 E(ANGL)=41.002 | | E(DIHE)=10.090 E(IMPR)=6.491 E(VDW )=44.228 E(ELEC)=77.105 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=10.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3727.651 E(kin)=8904.517 temperature=499.299 | | Etotal =-12632.169 grad(E)=35.537 E(BOND)=3316.632 E(ANGL)=2639.739 | | E(DIHE)=1835.989 E(IMPR)=179.551 E(VDW )=701.834 E(ELEC)=-21421.704 | | E(HARM)=0.000 E(CDIH)=20.501 E(NCS )=0.000 E(NOE )=95.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=513.508 E(kin)=72.116 temperature=4.044 | | Etotal =486.442 grad(E)=0.520 E(BOND)=75.597 E(ANGL)=87.203 | | E(DIHE)=23.728 E(IMPR)=11.173 E(VDW )=279.299 E(ELEC)=655.591 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=9.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3493.383 E(kin)=8975.546 temperature=503.282 | | Etotal =-12468.929 grad(E)=35.698 E(BOND)=3308.584 E(ANGL)=2603.575 | | E(DIHE)=1850.924 E(IMPR)=199.050 E(VDW )=664.379 E(ELEC)=-21212.518 | | E(HARM)=0.000 E(CDIH)=24.497 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3522.937 E(kin)=8913.641 temperature=499.810 | | Etotal =-12436.577 grad(E)=35.431 E(BOND)=3255.959 E(ANGL)=2629.286 | | E(DIHE)=1852.117 E(IMPR)=183.947 E(VDW )=603.550 E(ELEC)=-21073.558 | | E(HARM)=0.000 E(CDIH)=20.655 E(NCS )=0.000 E(NOE )=91.466 | | 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)=27.980 E(kin)=51.718 temperature=2.900 | | Etotal =55.597 grad(E)=0.261 E(BOND)=48.984 E(ANGL)=49.221 | | E(DIHE)=10.087 E(IMPR)=7.785 E(VDW )=44.961 E(ELEC)=55.505 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=6.167 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3720.340 E(kin)=8904.843 temperature=499.317 | | Etotal =-12625.183 grad(E)=35.533 E(BOND)=3314.465 E(ANGL)=2639.366 | | E(DIHE)=1836.565 E(IMPR)=179.708 E(VDW )=698.324 E(ELEC)=-21409.270 | | E(HARM)=0.000 E(CDIH)=20.507 E(NCS )=0.000 E(NOE )=95.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=505.712 E(kin)=71.508 temperature=4.010 | | Etotal =479.169 grad(E)=0.513 E(BOND)=75.652 E(ANGL)=86.157 | | E(DIHE)=23.569 E(IMPR)=11.100 E(VDW )=275.003 E(ELEC)=647.096 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=9.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3592.020 E(kin)=8968.988 temperature=502.914 | | Etotal =-12561.008 grad(E)=35.102 E(BOND)=3290.263 E(ANGL)=2547.528 | | E(DIHE)=1807.812 E(IMPR)=179.150 E(VDW )=600.306 E(ELEC)=-21107.539 | | E(HARM)=0.000 E(CDIH)=24.958 E(NCS )=0.000 E(NOE )=96.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3615.210 E(kin)=8926.491 temperature=500.531 | | Etotal =-12541.701 grad(E)=35.367 E(BOND)=3262.812 E(ANGL)=2618.517 | | E(DIHE)=1818.413 E(IMPR)=182.615 E(VDW )=667.470 E(ELEC)=-21217.771 | | E(HARM)=0.000 E(CDIH)=22.680 E(NCS )=0.000 E(NOE )=103.562 | | 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)=42.731 E(kin)=63.068 temperature=3.536 | | Etotal =68.507 grad(E)=0.423 E(BOND)=46.458 E(ANGL)=49.745 | | E(DIHE)=13.459 E(IMPR)=7.538 E(VDW )=25.579 E(ELEC)=61.411 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=8.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3716.715 E(kin)=8905.590 temperature=499.359 | | Etotal =-12622.305 grad(E)=35.528 E(BOND)=3312.684 E(ANGL)=2638.647 | | E(DIHE)=1835.939 E(IMPR)=179.808 E(VDW )=697.260 E(ELEC)=-21402.667 | | E(HARM)=0.000 E(CDIH)=20.582 E(NCS )=0.000 E(NOE )=95.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=497.349 E(kin)=71.343 temperature=4.000 | | Etotal =471.253 grad(E)=0.511 E(BOND)=75.427 E(ANGL)=85.246 | | E(DIHE)=23.528 E(IMPR)=11.009 E(VDW )=270.321 E(ELEC)=636.903 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=9.384 | | 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 760430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3599.683 E(kin)=8934.708 temperature=500.992 | | Etotal =-12534.391 grad(E)=34.856 E(BOND)=3326.122 E(ANGL)=2495.821 | | E(DIHE)=1829.601 E(IMPR)=187.831 E(VDW )=606.546 E(ELEC)=-21104.545 | | E(HARM)=0.000 E(CDIH)=22.083 E(NCS )=0.000 E(NOE )=102.151 | | 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)=-3548.368 E(kin)=8917.174 temperature=500.008 | | Etotal =-12465.543 grad(E)=35.450 E(BOND)=3263.859 E(ANGL)=2612.813 | | E(DIHE)=1826.526 E(IMPR)=178.102 E(VDW )=599.765 E(ELEC)=-21060.543 | | E(HARM)=0.000 E(CDIH)=19.682 E(NCS )=0.000 E(NOE )=94.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.300 E(kin)=60.900 temperature=3.415 | | Etotal =67.803 grad(E)=0.408 E(BOND)=46.683 E(ANGL)=52.339 | | E(DIHE)=9.998 E(IMPR)=5.557 E(VDW )=13.598 E(ELEC)=42.304 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=7.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3711.103 E(kin)=8905.976 temperature=499.381 | | Etotal =-12617.079 grad(E)=35.525 E(BOND)=3311.056 E(ANGL)=2637.786 | | E(DIHE)=1835.625 E(IMPR)=179.751 E(VDW )=694.010 E(ELEC)=-21391.263 | | E(HARM)=0.000 E(CDIH)=20.552 E(NCS )=0.000 E(NOE )=95.404 | | 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 1500 steps ----------------------- | E(kin)+E(total)=489.954 E(kin)=71.050 temperature=3.984 | | Etotal =464.351 grad(E)=0.508 E(BOND)=75.160 E(ANGL)=84.484 | | E(DIHE)=23.266 E(IMPR)=10.876 E(VDW )=266.364 E(ELEC)=629.250 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=9.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3623.262 E(kin)=8947.456 temperature=501.706 | | Etotal =-12570.718 grad(E)=35.102 E(BOND)=3233.940 E(ANGL)=2621.554 | | E(DIHE)=1825.243 E(IMPR)=191.878 E(VDW )=566.075 E(ELEC)=-21132.333 | | E(HARM)=0.000 E(CDIH)=21.363 E(NCS )=0.000 E(NOE )=101.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3601.908 E(kin)=8920.067 temperature=500.171 | | Etotal =-12521.974 grad(E)=35.418 E(BOND)=3258.687 E(ANGL)=2617.087 | | E(DIHE)=1828.711 E(IMPR)=185.712 E(VDW )=608.399 E(ELEC)=-21138.900 | | E(HARM)=0.000 E(CDIH)=20.408 E(NCS )=0.000 E(NOE )=97.921 | | 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)=40.417 E(kin)=67.486 temperature=3.784 | | Etotal =77.882 grad(E)=0.394 E(BOND)=58.360 E(ANGL)=58.520 | | E(DIHE)=6.314 E(IMPR)=6.987 E(VDW )=23.295 E(ELEC)=44.726 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=10.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3707.581 E(kin)=8906.430 temperature=499.406 | | Etotal =-12614.011 grad(E)=35.521 E(BOND)=3309.367 E(ANGL)=2637.118 | | E(DIHE)=1835.402 E(IMPR)=179.944 E(VDW )=691.248 E(ELEC)=-21383.122 | | E(HARM)=0.000 E(CDIH)=20.547 E(NCS )=0.000 E(NOE )=95.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=482.427 E(kin)=70.982 temperature=3.980 | | Etotal =457.323 grad(E)=0.505 E(BOND)=75.248 E(ANGL)=83.852 | | E(DIHE)=22.948 E(IMPR)=10.824 E(VDW )=262.503 E(ELEC)=620.673 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=9.363 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3590.255 E(kin)=8942.838 temperature=501.448 | | Etotal =-12533.093 grad(E)=35.465 E(BOND)=3257.223 E(ANGL)=2598.412 | | E(DIHE)=1835.527 E(IMPR)=188.567 E(VDW )=598.926 E(ELEC)=-21131.649 | | E(HARM)=0.000 E(CDIH)=34.696 E(NCS )=0.000 E(NOE )=85.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3613.756 E(kin)=8915.888 temperature=499.936 | | Etotal =-12529.644 grad(E)=35.412 E(BOND)=3261.606 E(ANGL)=2598.633 | | E(DIHE)=1825.700 E(IMPR)=180.514 E(VDW )=600.641 E(ELEC)=-21108.989 | | E(HARM)=0.000 E(CDIH)=20.861 E(NCS )=0.000 E(NOE )=91.389 | | 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)=47.750 E(kin)=75.426 temperature=4.229 | | Etotal =83.253 grad(E)=0.292 E(BOND)=56.745 E(ANGL)=47.280 | | E(DIHE)=8.204 E(IMPR)=6.113 E(VDW )=27.545 E(ELEC)=29.047 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=6.133 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3704.649 E(kin)=8906.726 temperature=499.423 | | Etotal =-12611.375 grad(E)=35.518 E(BOND)=3307.874 E(ANGL)=2635.915 | | E(DIHE)=1835.099 E(IMPR)=179.961 E(VDW )=688.417 E(ELEC)=-21374.555 | | E(HARM)=0.000 E(CDIH)=20.557 E(NCS )=0.000 E(NOE )=95.357 | | 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 1600 steps ----------------------- | E(kin)+E(total)=475.185 E(kin)=71.144 temperature=3.989 | | Etotal =450.600 grad(E)=0.500 E(BOND)=75.200 E(ANGL)=83.223 | | E(DIHE)=22.696 E(IMPR)=10.709 E(VDW )=258.895 E(ELEC)=612.779 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=9.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3690.458 E(kin)=8982.311 temperature=503.661 | | Etotal =-12672.769 grad(E)=35.047 E(BOND)=3212.819 E(ANGL)=2562.337 | | E(DIHE)=1833.067 E(IMPR)=179.542 E(VDW )=619.213 E(ELEC)=-21190.908 | | E(HARM)=0.000 E(CDIH)=20.363 E(NCS )=0.000 E(NOE )=90.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3644.423 E(kin)=8928.264 temperature=500.630 | | Etotal =-12572.687 grad(E)=35.374 E(BOND)=3263.366 E(ANGL)=2586.584 | | E(DIHE)=1828.052 E(IMPR)=181.097 E(VDW )=608.957 E(ELEC)=-21159.512 | | E(HARM)=0.000 E(CDIH)=22.075 E(NCS )=0.000 E(NOE )=96.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.356 E(kin)=51.600 temperature=2.893 | | Etotal =58.037 grad(E)=0.222 E(BOND)=56.023 E(ANGL)=41.377 | | E(DIHE)=9.345 E(IMPR)=7.227 E(VDW )=16.520 E(ELEC)=28.396 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=6.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3702.824 E(kin)=8907.379 temperature=499.459 | | Etotal =-12610.202 grad(E)=35.514 E(BOND)=3306.526 E(ANGL)=2634.420 | | E(DIHE)=1834.885 E(IMPR)=179.996 E(VDW )=686.009 E(ELEC)=-21368.039 | | E(HARM)=0.000 E(CDIH)=20.603 E(NCS )=0.000 E(NOE )=95.398 | | 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 1650 steps ----------------------- | E(kin)+E(total)=468.076 E(kin)=70.728 temperature=3.966 | | Etotal =443.885 grad(E)=0.495 E(BOND)=75.080 E(ANGL)=82.702 | | E(DIHE)=22.441 E(IMPR)=10.622 E(VDW )=255.322 E(ELEC)=604.568 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=9.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3562.761 E(kin)=8939.297 temperature=501.249 | | Etotal =-12502.058 grad(E)=35.330 E(BOND)=3321.725 E(ANGL)=2596.911 | | E(DIHE)=1844.527 E(IMPR)=174.953 E(VDW )=561.521 E(ELEC)=-21103.079 | | E(HARM)=0.000 E(CDIH)=17.181 E(NCS )=0.000 E(NOE )=84.203 | | 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)=-3639.148 E(kin)=8901.674 temperature=499.139 | | Etotal =-12540.822 grad(E)=35.310 E(BOND)=3255.101 E(ANGL)=2589.226 | | E(DIHE)=1841.856 E(IMPR)=178.338 E(VDW )=601.516 E(ELEC)=-21124.558 | | E(HARM)=0.000 E(CDIH)=24.212 E(NCS )=0.000 E(NOE )=93.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.676 E(kin)=55.975 temperature=3.139 | | Etotal =81.992 grad(E)=0.277 E(BOND)=51.523 E(ANGL)=50.358 | | E(DIHE)=8.500 E(IMPR)=3.453 E(VDW )=33.396 E(ELEC)=43.479 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=5.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3700.951 E(kin)=8907.211 temperature=499.450 | | Etotal =-12608.162 grad(E)=35.508 E(BOND)=3305.013 E(ANGL)=2633.091 | | E(DIHE)=1835.091 E(IMPR)=179.947 E(VDW )=683.524 E(ELEC)=-21360.878 | | E(HARM)=0.000 E(CDIH)=20.709 E(NCS )=0.000 E(NOE )=95.341 | | 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 1700 steps ----------------------- | E(kin)+E(total)=461.384 E(kin)=70.344 temperature=3.944 | | Etotal =437.692 grad(E)=0.491 E(BOND)=74.998 E(ANGL)=82.288 | | E(DIHE)=22.188 E(IMPR)=10.485 E(VDW )=252.009 E(ELEC)=597.077 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=9.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3636.992 E(kin)=8964.375 temperature=502.655 | | Etotal =-12601.368 grad(E)=35.325 E(BOND)=3244.969 E(ANGL)=2573.156 | | E(DIHE)=1836.859 E(IMPR)=190.907 E(VDW )=598.578 E(ELEC)=-21158.413 | | E(HARM)=0.000 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=96.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3611.537 E(kin)=8926.748 temperature=500.545 | | Etotal =-12538.285 grad(E)=35.349 E(BOND)=3249.367 E(ANGL)=2581.241 | | E(DIHE)=1839.375 E(IMPR)=182.440 E(VDW )=612.099 E(ELEC)=-21113.622 | | E(HARM)=0.000 E(CDIH)=18.867 E(NCS )=0.000 E(NOE )=91.947 | | 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)=15.732 E(kin)=47.035 temperature=2.637 | | Etotal =45.493 grad(E)=0.201 E(BOND)=51.201 E(ANGL)=44.864 | | E(DIHE)=12.640 E(IMPR)=6.905 E(VDW )=15.121 E(ELEC)=37.175 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=6.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3698.396 E(kin)=8907.769 temperature=499.481 | | Etotal =-12606.165 grad(E)=35.503 E(BOND)=3303.423 E(ANGL)=2631.610 | | E(DIHE)=1835.213 E(IMPR)=180.018 E(VDW )=681.483 E(ELEC)=-21353.813 | | E(HARM)=0.000 E(CDIH)=20.656 E(NCS )=0.000 E(NOE )=95.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=454.996 E(kin)=69.862 temperature=3.917 | | Etotal =431.619 grad(E)=0.486 E(BOND)=74.999 E(ANGL)=81.914 | | E(DIHE)=21.985 E(IMPR)=10.408 E(VDW )=248.681 E(ELEC)=589.958 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=9.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3753.387 E(kin)=8872.615 temperature=497.510 | | Etotal =-12626.001 grad(E)=35.416 E(BOND)=3226.194 E(ANGL)=2581.987 | | E(DIHE)=1827.284 E(IMPR)=178.128 E(VDW )=693.535 E(ELEC)=-21237.361 | | E(HARM)=0.000 E(CDIH)=19.314 E(NCS )=0.000 E(NOE )=84.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3684.764 E(kin)=8930.264 temperature=500.742 | | Etotal =-12615.028 grad(E)=35.337 E(BOND)=3244.361 E(ANGL)=2591.709 | | E(DIHE)=1828.486 E(IMPR)=184.305 E(VDW )=682.616 E(ELEC)=-21253.907 | | E(HARM)=0.000 E(CDIH)=17.300 E(NCS )=0.000 E(NOE )=90.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.746 E(kin)=70.819 temperature=3.971 | | Etotal =93.131 grad(E)=0.177 E(BOND)=44.432 E(ANGL)=53.132 | | E(DIHE)=6.386 E(IMPR)=6.944 E(VDW )=37.278 E(ELEC)=68.058 | | E(HARM)=0.000 E(CDIH)=6.054 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3698.018 E(kin)=8908.394 temperature=499.516 | | Etotal =-12606.412 grad(E)=35.498 E(BOND)=3301.783 E(ANGL)=2630.501 | | E(DIHE)=1835.026 E(IMPR)=180.137 E(VDW )=681.515 E(ELEC)=-21351.038 | | E(HARM)=0.000 E(CDIH)=20.563 E(NCS )=0.000 E(NOE )=95.102 | | 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 1800 steps ----------------------- | E(kin)+E(total)=448.780 E(kin)=69.987 temperature=3.924 | | Etotal =425.868 grad(E)=0.481 E(BOND)=74.951 E(ANGL)=81.517 | | E(DIHE)=21.731 E(IMPR)=10.351 E(VDW )=245.281 E(ELEC)=582.049 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=9.174 | | 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 762220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3668.006 E(kin)=8990.798 temperature=504.137 | | Etotal =-12658.803 grad(E)=35.170 E(BOND)=3089.249 E(ANGL)=2589.526 | | E(DIHE)=1809.027 E(IMPR)=181.943 E(VDW )=582.606 E(ELEC)=-21017.313 | | E(HARM)=0.000 E(CDIH)=18.671 E(NCS )=0.000 E(NOE )=87.489 | | 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)=-3676.844 E(kin)=8908.534 temperature=499.524 | | Etotal =-12585.378 grad(E)=35.387 E(BOND)=3247.558 E(ANGL)=2571.531 | | E(DIHE)=1819.517 E(IMPR)=185.509 E(VDW )=657.932 E(ELEC)=-21181.022 | | E(HARM)=0.000 E(CDIH)=20.655 E(NCS )=0.000 E(NOE )=92.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.015 E(kin)=57.553 temperature=3.227 | | Etotal =52.972 grad(E)=0.179 E(BOND)=45.727 E(ANGL)=41.301 | | E(DIHE)=8.280 E(IMPR)=4.175 E(VDW )=45.233 E(ELEC)=76.231 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=7.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3697.445 E(kin)=8908.398 temperature=499.516 | | Etotal =-12605.843 grad(E)=35.495 E(BOND)=3300.317 E(ANGL)=2628.907 | | E(DIHE)=1834.607 E(IMPR)=180.283 E(VDW )=680.877 E(ELEC)=-21346.443 | | E(HARM)=0.000 E(CDIH)=20.566 E(NCS )=0.000 E(NOE )=95.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=442.717 E(kin)=69.680 temperature=3.907 | | Etotal =420.177 grad(E)=0.476 E(BOND)=74.831 E(ANGL)=81.258 | | E(DIHE)=21.626 E(IMPR)=10.271 E(VDW )=242.088 E(ELEC)=574.928 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=9.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3489.224 E(kin)=8908.081 temperature=499.499 | | Etotal =-12397.305 grad(E)=35.601 E(BOND)=3232.266 E(ANGL)=2592.594 | | E(DIHE)=1813.883 E(IMPR)=173.994 E(VDW )=571.542 E(ELEC)=-20891.182 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=97.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3572.861 E(kin)=8893.673 temperature=498.691 | | Etotal =-12466.534 grad(E)=35.470 E(BOND)=3251.850 E(ANGL)=2571.336 | | E(DIHE)=1821.848 E(IMPR)=179.098 E(VDW )=608.627 E(ELEC)=-21016.993 | | E(HARM)=0.000 E(CDIH)=17.600 E(NCS )=0.000 E(NOE )=100.100 | | 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)=45.218 E(kin)=43.214 temperature=2.423 | | Etotal =54.474 grad(E)=0.179 E(BOND)=55.192 E(ANGL)=30.657 | | E(DIHE)=9.008 E(IMPR)=3.440 E(VDW )=40.720 E(ELEC)=42.357 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=6.981 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3694.167 E(kin)=8908.010 temperature=499.495 | | Etotal =-12602.177 grad(E)=35.495 E(BOND)=3299.042 E(ANGL)=2627.392 | | E(DIHE)=1834.271 E(IMPR)=180.251 E(VDW )=678.976 E(ELEC)=-21337.773 | | E(HARM)=0.000 E(CDIH)=20.488 E(NCS )=0.000 E(NOE )=95.176 | | 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 1900 steps ----------------------- | E(kin)+E(total)=437.369 E(kin)=69.154 temperature=3.878 | | Etotal =415.305 grad(E)=0.470 E(BOND)=74.784 E(ANGL)=80.863 | | E(DIHE)=21.487 E(IMPR)=10.152 E(VDW )=239.253 E(ELEC)=569.800 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=9.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3554.949 E(kin)=8856.472 temperature=496.605 | | Etotal =-12411.421 grad(E)=35.689 E(BOND)=3224.506 E(ANGL)=2593.527 | | E(DIHE)=1840.291 E(IMPR)=174.673 E(VDW )=541.697 E(ELEC)=-20917.003 | | E(HARM)=0.000 E(CDIH)=24.883 E(NCS )=0.000 E(NOE )=106.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3541.624 E(kin)=8924.462 temperature=500.417 | | Etotal =-12466.085 grad(E)=35.459 E(BOND)=3259.639 E(ANGL)=2563.936 | | E(DIHE)=1829.807 E(IMPR)=176.076 E(VDW )=536.708 E(ELEC)=-20946.515 | | E(HARM)=0.000 E(CDIH)=19.966 E(NCS )=0.000 E(NOE )=94.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.330 E(kin)=33.148 temperature=1.859 | | Etotal =42.348 grad(E)=0.169 E(BOND)=51.378 E(ANGL)=37.542 | | E(DIHE)=8.323 E(IMPR)=5.064 E(VDW )=24.839 E(ELEC)=45.038 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=7.547 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3690.255 E(kin)=8908.432 temperature=499.518 | | Etotal =-12598.687 grad(E)=35.494 E(BOND)=3298.031 E(ANGL)=2625.765 | | E(DIHE)=1834.157 E(IMPR)=180.144 E(VDW )=675.328 E(ELEC)=-21327.741 | | E(HARM)=0.000 E(CDIH)=20.474 E(NCS )=0.000 E(NOE )=95.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=432.433 E(kin)=68.517 temperature=3.842 | | Etotal =410.566 grad(E)=0.465 E(BOND)=74.537 E(ANGL)=80.672 | | E(DIHE)=21.263 E(IMPR)=10.075 E(VDW )=237.267 E(ELEC)=565.883 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=9.097 | | 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 757522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3519.295 E(kin)=8966.767 temperature=502.789 | | Etotal =-12486.062 grad(E)=35.316 E(BOND)=3176.553 E(ANGL)=2574.970 | | E(DIHE)=1813.784 E(IMPR)=180.484 E(VDW )=557.576 E(ELEC)=-20908.852 | | E(HARM)=0.000 E(CDIH)=18.372 E(NCS )=0.000 E(NOE )=101.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3546.665 E(kin)=8915.847 temperature=499.934 | | Etotal =-12462.511 grad(E)=35.360 E(BOND)=3234.999 E(ANGL)=2579.783 | | E(DIHE)=1826.748 E(IMPR)=186.385 E(VDW )=527.499 E(ELEC)=-20927.494 | | E(HARM)=0.000 E(CDIH)=15.341 E(NCS )=0.000 E(NOE )=94.228 | | 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)=31.594 E(kin)=51.688 temperature=2.898 | | Etotal =57.060 grad(E)=0.222 E(BOND)=53.685 E(ANGL)=32.227 | | E(DIHE)=13.124 E(IMPR)=7.230 E(VDW )=28.769 E(ELEC)=53.880 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=8.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3686.666 E(kin)=8908.617 temperature=499.529 | | Etotal =-12595.283 grad(E)=35.491 E(BOND)=3296.455 E(ANGL)=2624.616 | | E(DIHE)=1833.971 E(IMPR)=180.300 E(VDW )=671.632 E(ELEC)=-21317.735 | | E(HARM)=0.000 E(CDIH)=20.346 E(NCS )=0.000 E(NOE )=95.131 | | 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 2000 steps ----------------------- | E(kin)+E(total)=427.611 E(kin)=68.157 temperature=3.822 | | Etotal =406.059 grad(E)=0.461 E(BOND)=74.738 E(ANGL)=80.142 | | E(DIHE)=21.129 E(IMPR)=10.061 E(VDW )=235.460 E(ELEC)=562.312 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=9.094 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.01551 0.07450 -0.00166 ang. mom. [amu A/ps] : 271276.59223-160289.09650 232955.24141 kin. ener. [Kcal/mol] : 2.07130 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/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 15061 exclusions, 5043 interactions(1-4) and 10018 GB exclusions NBONDS: found 757485 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)=-879.053 E(kin)=8744.200 temperature=490.309 | | Etotal =-9623.252 grad(E)=45.249 E(BOND)=4697.162 E(ANGL)=2635.788 | | E(DIHE)=3022.974 E(IMPR)=252.677 E(VDW )=557.576 E(ELEC)=-20908.852 | | E(HARM)=0.000 E(CDIH)=18.372 E(NCS )=0.000 E(NOE )=101.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2238.556 E(kin)=8932.174 temperature=500.850 | | Etotal =-11170.730 grad(E)=39.929 E(BOND)=3459.028 E(ANGL)=2590.569 | | E(DIHE)=2883.319 E(IMPR)=233.699 E(VDW )=631.454 E(ELEC)=-21099.335 | | E(HARM)=0.000 E(CDIH)=19.322 E(NCS )=0.000 E(NOE )=111.214 | | 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)=-1918.165 E(kin)=9077.607 temperature=509.004 | | Etotal =-10995.772 grad(E)=39.789 E(BOND)=3525.054 E(ANGL)=2567.942 | | E(DIHE)=2916.071 E(IMPR)=237.680 E(VDW )=610.196 E(ELEC)=-20975.330 | | E(HARM)=0.000 E(CDIH)=20.137 E(NCS )=0.000 E(NOE )=102.478 | | 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)=333.410 E(kin)=249.033 temperature=13.964 | | Etotal =246.185 grad(E)=1.269 E(BOND)=168.823 E(ANGL)=82.321 | | E(DIHE)=33.951 E(IMPR)=8.491 E(VDW )=26.861 E(ELEC)=69.513 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=10.265 | | 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 756540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2196.649 E(kin)=8969.891 temperature=502.964 | | Etotal =-11166.540 grad(E)=39.020 E(BOND)=3330.031 E(ANGL)=2541.599 | | E(DIHE)=2907.327 E(IMPR)=232.897 E(VDW )=580.018 E(ELEC)=-20868.952 | | E(HARM)=0.000 E(CDIH)=22.464 E(NCS )=0.000 E(NOE )=88.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2287.309 E(kin)=8911.382 temperature=499.684 | | Etotal =-11198.691 grad(E)=39.277 E(BOND)=3428.182 E(ANGL)=2526.883 | | E(DIHE)=2901.501 E(IMPR)=231.064 E(VDW )=594.160 E(ELEC)=-20998.162 | | E(HARM)=0.000 E(CDIH)=23.198 E(NCS )=0.000 E(NOE )=94.482 | | 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)=40.283 E(kin)=73.796 temperature=4.138 | | Etotal =84.130 grad(E)=0.268 E(BOND)=57.752 E(ANGL)=45.502 | | E(DIHE)=9.478 E(IMPR)=4.929 E(VDW )=38.287 E(ELEC)=74.545 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=9.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2102.737 E(kin)=8994.495 temperature=504.344 | | Etotal =-11097.232 grad(E)=39.533 E(BOND)=3476.618 E(ANGL)=2547.413 | | E(DIHE)=2908.786 E(IMPR)=234.372 E(VDW )=602.178 E(ELEC)=-20986.746 | | E(HARM)=0.000 E(CDIH)=21.668 E(NCS )=0.000 E(NOE )=98.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=300.764 E(kin)=201.592 temperature=11.304 | | Etotal =210.087 grad(E)=0.953 E(BOND)=135.145 E(ANGL)=69.607 | | E(DIHE)=25.968 E(IMPR)=7.690 E(VDW )=34.029 E(ELEC)=72.971 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=10.624 | | 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 755822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2107.423 E(kin)=9000.558 temperature=504.684 | | Etotal =-11107.981 grad(E)=39.060 E(BOND)=3336.242 E(ANGL)=2630.973 | | E(DIHE)=2887.883 E(IMPR)=233.909 E(VDW )=505.640 E(ELEC)=-20830.976 | | E(HARM)=0.000 E(CDIH)=17.796 E(NCS )=0.000 E(NOE )=110.552 | | 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)=-2139.961 E(kin)=8908.677 temperature=499.532 | | Etotal =-11048.637 grad(E)=39.260 E(BOND)=3425.948 E(ANGL)=2571.744 | | E(DIHE)=2890.773 E(IMPR)=226.791 E(VDW )=552.310 E(ELEC)=-20848.807 | | E(HARM)=0.000 E(CDIH)=21.549 E(NCS )=0.000 E(NOE )=111.055 | | 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)=32.083 E(kin)=72.537 temperature=4.067 | | Etotal =71.486 grad(E)=0.270 E(BOND)=82.877 E(ANGL)=53.230 | | E(DIHE)=9.445 E(IMPR)=7.168 E(VDW )=23.873 E(ELEC)=45.604 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=14.995 | | 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)=-2115.145 E(kin)=8965.889 temperature=502.740 | | Etotal =-11081.034 grad(E)=39.442 E(BOND)=3459.728 E(ANGL)=2555.523 | | E(DIHE)=2902.782 E(IMPR)=231.845 E(VDW )=585.555 E(ELEC)=-20940.766 | | E(HARM)=0.000 E(CDIH)=21.628 E(NCS )=0.000 E(NOE )=102.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=246.895 E(kin)=174.595 temperature=9.790 | | Etotal =177.912 grad(E)=0.804 E(BOND)=122.622 E(ANGL)=65.621 | | E(DIHE)=23.482 E(IMPR)=8.326 E(VDW )=38.918 E(ELEC)=92.040 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=13.614 | | 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 755308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2292.895 E(kin)=9009.613 temperature=505.192 | | Etotal =-11302.508 grad(E)=38.709 E(BOND)=3300.973 E(ANGL)=2529.883 | | E(DIHE)=2880.243 E(IMPR)=210.457 E(VDW )=511.721 E(ELEC)=-20851.530 | | E(HARM)=0.000 E(CDIH)=18.046 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)=-2187.824 E(kin)=8940.060 temperature=501.292 | | Etotal =-11127.884 grad(E)=39.071 E(BOND)=3394.368 E(ANGL)=2561.088 | | E(DIHE)=2877.868 E(IMPR)=215.731 E(VDW )=472.067 E(ELEC)=-20783.746 | | E(HARM)=0.000 E(CDIH)=20.403 E(NCS )=0.000 E(NOE )=114.338 | | 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)=43.825 E(kin)=56.331 temperature=3.159 | | Etotal =77.142 grad(E)=0.227 E(BOND)=71.123 E(ANGL)=48.566 | | E(DIHE)=10.525 E(IMPR)=8.132 E(VDW )=31.029 E(ELEC)=57.851 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=12.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2133.315 E(kin)=8959.432 temperature=502.378 | | Etotal =-11092.746 grad(E)=39.349 E(BOND)=3443.388 E(ANGL)=2556.914 | | E(DIHE)=2896.553 E(IMPR)=227.816 E(VDW )=557.183 E(ELEC)=-20901.511 | | E(HARM)=0.000 E(CDIH)=21.322 E(NCS )=0.000 E(NOE )=105.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.229 E(kin)=154.210 temperature=8.647 | | Etotal =160.121 grad(E)=0.723 E(BOND)=115.511 E(ANGL)=61.847 | | E(DIHE)=23.614 E(IMPR)=10.827 E(VDW )=61.576 E(ELEC)=108.688 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=14.269 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : -0.02389 0.02577 -0.03611 ang. mom. [amu A/ps] :-121992.97948-227678.95669 42698.49563 kin. ener. [Kcal/mol] : 0.90763 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2731.656 E(kin)=8490.849 temperature=476.103 | | Etotal =-11222.505 grad(E)=38.088 E(BOND)=3232.108 E(ANGL)=2594.569 | | E(DIHE)=2880.243 E(IMPR)=294.639 E(VDW )=511.721 E(ELEC)=-20851.530 | | E(HARM)=0.000 E(CDIH)=18.046 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 | ------------------------------------------------------------------------------- NBONDS: found 756334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2936.773 E(kin)=8412.984 temperature=471.737 | | Etotal =-11349.757 grad(E)=36.915 E(BOND)=3028.387 E(ANGL)=2562.104 | | E(DIHE)=2858.965 E(IMPR)=270.162 E(VDW )=530.011 E(ELEC)=-20711.767 | | E(HARM)=0.000 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=98.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2996.075 E(kin)=8492.171 temperature=476.177 | | Etotal =-11488.246 grad(E)=36.238 E(BOND)=2969.530 E(ANGL)=2428.581 | | E(DIHE)=2878.112 E(IMPR)=267.290 E(VDW )=473.941 E(ELEC)=-20629.732 | | E(HARM)=0.000 E(CDIH)=19.176 E(NCS )=0.000 E(NOE )=104.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.590 E(kin)=112.222 temperature=6.293 | | Etotal =91.882 grad(E)=0.407 E(BOND)=55.599 E(ANGL)=51.508 | | E(DIHE)=8.344 E(IMPR)=8.659 E(VDW )=40.149 E(ELEC)=90.974 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=10.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3023.486 E(kin)=8524.305 temperature=477.979 | | Etotal =-11547.791 grad(E)=36.341 E(BOND)=3037.839 E(ANGL)=2408.329 | | E(DIHE)=2896.435 E(IMPR)=274.214 E(VDW )=525.377 E(ELEC)=-20810.702 | | E(HARM)=0.000 E(CDIH)=18.406 E(NCS )=0.000 E(NOE )=102.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3016.655 E(kin)=8483.717 temperature=475.703 | | Etotal =-11500.372 grad(E)=36.278 E(BOND)=2987.496 E(ANGL)=2453.896 | | E(DIHE)=2886.330 E(IMPR)=269.959 E(VDW )=533.930 E(ELEC)=-20749.417 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=99.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.580 E(kin)=63.888 temperature=3.582 | | Etotal =69.192 grad(E)=0.307 E(BOND)=50.517 E(ANGL)=47.419 | | E(DIHE)=15.697 E(IMPR)=5.033 E(VDW )=14.852 E(ELEC)=42.710 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=9.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3006.365 E(kin)=8487.944 temperature=475.940 | | Etotal =-11494.309 grad(E)=36.258 E(BOND)=2978.513 E(ANGL)=2441.238 | | E(DIHE)=2882.221 E(IMPR)=268.624 E(VDW )=503.935 E(ELEC)=-20689.574 | | E(HARM)=0.000 E(CDIH)=18.342 E(NCS )=0.000 E(NOE )=102.391 | | 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 100 steps ----------------------- | E(kin)+E(total)=56.626 E(kin)=91.409 temperature=5.126 | | Etotal =81.557 grad(E)=0.361 E(BOND)=53.873 E(ANGL)=51.098 | | E(DIHE)=13.225 E(IMPR)=7.207 E(VDW )=42.614 E(ELEC)=92.905 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=10.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3102.280 E(kin)=8525.331 temperature=478.037 | | Etotal =-11627.611 grad(E)=35.874 E(BOND)=2991.352 E(ANGL)=2353.185 | | E(DIHE)=2891.535 E(IMPR)=252.440 E(VDW )=615.213 E(ELEC)=-20863.123 | | E(HARM)=0.000 E(CDIH)=22.304 E(NCS )=0.000 E(NOE )=109.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3076.923 E(kin)=8479.989 temperature=475.494 | | Etotal =-11556.912 grad(E)=36.179 E(BOND)=2973.584 E(ANGL)=2408.193 | | E(DIHE)=2893.201 E(IMPR)=256.961 E(VDW )=590.434 E(ELEC)=-20802.482 | | E(HARM)=0.000 E(CDIH)=23.123 E(NCS )=0.000 E(NOE )=100.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.262 E(kin)=46.455 temperature=2.605 | | Etotal =49.051 grad(E)=0.297 E(BOND)=47.226 E(ANGL)=34.038 | | E(DIHE)=9.113 E(IMPR)=11.477 E(VDW )=39.770 E(ELEC)=33.081 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=5.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3029.884 E(kin)=8485.293 temperature=475.792 | | Etotal =-11515.177 grad(E)=36.232 E(BOND)=2976.870 E(ANGL)=2430.223 | | E(DIHE)=2885.881 E(IMPR)=264.737 E(VDW )=532.768 E(ELEC)=-20727.210 | | E(HARM)=0.000 E(CDIH)=19.936 E(NCS )=0.000 E(NOE )=101.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=57.822 E(kin)=79.396 temperature=4.452 | | Etotal =78.149 grad(E)=0.343 E(BOND)=51.804 E(ANGL)=48.678 | | E(DIHE)=13.080 E(IMPR)=10.429 E(VDW )=58.314 E(ELEC)=94.614 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=8.925 | | 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 757134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3148.168 E(kin)=8499.947 temperature=476.614 | | Etotal =-11648.116 grad(E)=36.008 E(BOND)=2981.373 E(ANGL)=2374.160 | | E(DIHE)=2897.251 E(IMPR)=273.847 E(VDW )=562.806 E(ELEC)=-20869.640 | | E(HARM)=0.000 E(CDIH)=24.683 E(NCS )=0.000 E(NOE )=107.405 | | 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)=-3143.117 E(kin)=8475.935 temperature=475.267 | | Etotal =-11619.052 grad(E)=36.111 E(BOND)=2953.993 E(ANGL)=2413.335 | | E(DIHE)=2889.020 E(IMPR)=268.810 E(VDW )=601.715 E(ELEC)=-20873.255 | | E(HARM)=0.000 E(CDIH)=23.403 E(NCS )=0.000 E(NOE )=103.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.449 E(kin)=48.126 temperature=2.699 | | Etotal =52.729 grad(E)=0.176 E(BOND)=54.251 E(ANGL)=29.095 | | E(DIHE)=13.520 E(IMPR)=7.802 E(VDW )=25.139 E(ELEC)=48.166 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=5.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3058.192 E(kin)=8482.953 temperature=475.661 | | Etotal =-11541.146 grad(E)=36.202 E(BOND)=2971.151 E(ANGL)=2426.001 | | E(DIHE)=2886.666 E(IMPR)=265.755 E(VDW )=550.005 E(ELEC)=-20763.721 | | E(HARM)=0.000 E(CDIH)=20.802 E(NCS )=0.000 E(NOE )=102.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=71.825 E(kin)=72.961 temperature=4.091 | | Etotal =85.433 grad(E)=0.314 E(BOND)=53.354 E(ANGL)=45.192 | | E(DIHE)=13.261 E(IMPR)=9.995 E(VDW )=59.997 E(ELEC)=106.269 | | E(HARM)=0.000 E(CDIH)=6.034 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : -0.04885 -0.05522 -0.03953 ang. mom. [amu A/ps] : -89861.88924 119536.90717 213838.37620 kin. ener. [Kcal/mol] : 2.50178 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3479.006 E(kin)=8047.669 temperature=451.253 | | Etotal =-11526.675 grad(E)=35.602 E(BOND)=2931.613 E(ANGL)=2435.823 | | E(DIHE)=2897.251 E(IMPR)=383.385 E(VDW )=562.806 E(ELEC)=-20869.640 | | E(HARM)=0.000 E(CDIH)=24.683 E(NCS )=0.000 E(NOE )=107.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3955.964 E(kin)=8031.571 temperature=450.350 | | Etotal =-11987.534 grad(E)=34.228 E(BOND)=2754.614 E(ANGL)=2220.551 | | E(DIHE)=2868.293 E(IMPR)=295.899 E(VDW )=505.712 E(ELEC)=-20760.522 | | E(HARM)=0.000 E(CDIH)=19.336 E(NCS )=0.000 E(NOE )=108.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3839.149 E(kin)=8081.874 temperature=453.171 | | Etotal =-11921.023 grad(E)=34.228 E(BOND)=2748.169 E(ANGL)=2239.567 | | E(DIHE)=2871.468 E(IMPR)=328.759 E(VDW )=559.177 E(ELEC)=-20789.982 | | E(HARM)=0.000 E(CDIH)=18.423 E(NCS )=0.000 E(NOE )=103.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.245 E(kin)=74.381 temperature=4.171 | | Etotal =81.867 grad(E)=0.330 E(BOND)=45.581 E(ANGL)=54.903 | | E(DIHE)=12.534 E(IMPR)=22.746 E(VDW )=38.159 E(ELEC)=60.873 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=8.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4011.889 E(kin)=7995.773 temperature=448.343 | | Etotal =-12007.662 grad(E)=34.040 E(BOND)=2785.302 E(ANGL)=2181.440 | | E(DIHE)=2875.443 E(IMPR)=280.154 E(VDW )=613.381 E(ELEC)=-20866.846 | | E(HARM)=0.000 E(CDIH)=15.576 E(NCS )=0.000 E(NOE )=107.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4045.476 E(kin)=8030.185 temperature=450.273 | | Etotal =-12075.661 grad(E)=34.049 E(BOND)=2732.113 E(ANGL)=2195.208 | | E(DIHE)=2862.665 E(IMPR)=286.001 E(VDW )=520.850 E(ELEC)=-20794.370 | | E(HARM)=0.000 E(CDIH)=17.272 E(NCS )=0.000 E(NOE )=104.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.314 E(kin)=62.119 temperature=3.483 | | Etotal =73.451 grad(E)=0.216 E(BOND)=43.899 E(ANGL)=40.118 | | E(DIHE)=8.836 E(IMPR)=9.396 E(VDW )=61.613 E(ELEC)=62.946 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=10.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3942.313 E(kin)=8056.029 temperature=451.722 | | Etotal =-11998.342 grad(E)=34.139 E(BOND)=2740.141 E(ANGL)=2217.388 | | E(DIHE)=2867.066 E(IMPR)=307.380 E(VDW )=540.014 E(ELEC)=-20792.176 | | E(HARM)=0.000 E(CDIH)=17.848 E(NCS )=0.000 E(NOE )=103.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.400 E(kin)=73.236 temperature=4.107 | | Etotal =109.667 grad(E)=0.293 E(BOND)=45.462 E(ANGL)=52.951 | | E(DIHE)=11.703 E(IMPR)=27.567 E(VDW )=54.712 E(ELEC)=61.957 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=9.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4074.539 E(kin)=8016.461 temperature=449.503 | | Etotal =-12091.000 grad(E)=34.181 E(BOND)=2752.147 E(ANGL)=2195.186 | | E(DIHE)=2888.580 E(IMPR)=297.585 E(VDW )=562.848 E(ELEC)=-20894.603 | | E(HARM)=0.000 E(CDIH)=14.286 E(NCS )=0.000 E(NOE )=92.970 | | 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)=-4034.320 E(kin)=8035.084 temperature=450.547 | | Etotal =-12069.404 grad(E)=34.056 E(BOND)=2731.534 E(ANGL)=2215.713 | | E(DIHE)=2882.520 E(IMPR)=281.108 E(VDW )=578.092 E(ELEC)=-20880.408 | | E(HARM)=0.000 E(CDIH)=17.617 E(NCS )=0.000 E(NOE )=104.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.375 E(kin)=38.348 temperature=2.150 | | Etotal =55.910 grad(E)=0.229 E(BOND)=44.347 E(ANGL)=40.514 | | E(DIHE)=9.275 E(IMPR)=11.847 E(VDW )=34.043 E(ELEC)=32.079 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=11.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3972.982 E(kin)=8049.047 temperature=451.330 | | Etotal =-12022.029 grad(E)=34.111 E(BOND)=2737.272 E(ANGL)=2216.830 | | E(DIHE)=2872.218 E(IMPR)=298.623 E(VDW )=552.706 E(ELEC)=-20821.587 | | E(HARM)=0.000 E(CDIH)=17.771 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.764 E(kin)=64.524 temperature=3.618 | | Etotal =100.906 grad(E)=0.276 E(BOND)=45.276 E(ANGL)=49.163 | | E(DIHE)=13.155 E(IMPR)=26.585 E(VDW )=52.001 E(ELEC)=68.059 | | E(HARM)=0.000 E(CDIH)=4.377 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 756516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4066.888 E(kin)=7994.626 temperature=448.279 | | Etotal =-12061.514 grad(E)=33.709 E(BOND)=2693.502 E(ANGL)=2195.713 | | E(DIHE)=2881.612 E(IMPR)=270.242 E(VDW )=559.682 E(ELEC)=-20782.256 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=110.712 | | 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)=-4113.792 E(kin)=8021.687 temperature=449.796 | | Etotal =-12135.480 grad(E)=33.883 E(BOND)=2705.001 E(ANGL)=2195.514 | | E(DIHE)=2878.024 E(IMPR)=272.881 E(VDW )=562.244 E(ELEC)=-20869.878 | | E(HARM)=0.000 E(CDIH)=14.290 E(NCS )=0.000 E(NOE )=106.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.055 E(kin)=51.704 temperature=2.899 | | Etotal =58.926 grad(E)=0.299 E(BOND)=43.335 E(ANGL)=32.984 | | E(DIHE)=12.721 E(IMPR)=12.774 E(VDW )=31.867 E(ELEC)=64.650 | | E(HARM)=0.000 E(CDIH)=3.800 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4008.184 E(kin)=8042.207 temperature=450.947 | | Etotal =-12050.392 grad(E)=34.054 E(BOND)=2729.204 E(ANGL)=2211.501 | | E(DIHE)=2873.669 E(IMPR)=292.187 E(VDW )=555.091 E(ELEC)=-20833.659 | | E(HARM)=0.000 E(CDIH)=16.901 E(NCS )=0.000 E(NOE )=104.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.696 E(kin)=62.699 temperature=3.516 | | Etotal =104.489 grad(E)=0.299 E(BOND)=46.927 E(ANGL)=46.582 | | E(DIHE)=13.288 E(IMPR)=26.365 E(VDW )=47.948 E(ELEC)=70.400 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=10.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.03323 -0.04197 0.05422 ang. mom. [amu A/ps] : 69527.26357 56706.38442-270692.60726 kin. ener. [Kcal/mol] : 2.07556 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4248.344 E(kin)=7691.126 temperature=431.261 | | Etotal =-11939.470 grad(E)=33.413 E(BOND)=2648.282 E(ANGL)=2254.880 | | E(DIHE)=2881.612 E(IMPR)=378.339 E(VDW )=559.682 E(ELEC)=-20782.256 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=110.712 | | 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 756919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4797.867 E(kin)=7618.774 temperature=427.204 | | Etotal =-12416.641 grad(E)=32.661 E(BOND)=2522.738 E(ANGL)=2086.120 | | E(DIHE)=2866.161 E(IMPR)=317.085 E(VDW )=491.030 E(ELEC)=-20811.111 | | E(HARM)=0.000 E(CDIH)=12.126 E(NCS )=0.000 E(NOE )=99.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4614.506 E(kin)=7645.211 temperature=428.686 | | Etotal =-12259.717 grad(E)=32.958 E(BOND)=2582.191 E(ANGL)=2128.527 | | E(DIHE)=2872.659 E(IMPR)=322.377 E(VDW )=497.138 E(ELEC)=-20777.510 | | E(HARM)=0.000 E(CDIH)=14.761 E(NCS )=0.000 E(NOE )=100.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.538 E(kin)=57.449 temperature=3.221 | | Etotal =121.104 grad(E)=0.300 E(BOND)=45.467 E(ANGL)=47.210 | | E(DIHE)=7.533 E(IMPR)=19.983 E(VDW )=38.822 E(ELEC)=33.811 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=10.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4898.898 E(kin)=7648.271 temperature=428.858 | | Etotal =-12547.169 grad(E)=32.640 E(BOND)=2557.809 E(ANGL)=2078.413 | | E(DIHE)=2864.415 E(IMPR)=294.446 E(VDW )=593.286 E(ELEC)=-21039.337 | | E(HARM)=0.000 E(CDIH)=19.746 E(NCS )=0.000 E(NOE )=84.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4885.104 E(kin)=7593.457 temperature=425.784 | | Etotal =-12478.561 grad(E)=32.702 E(BOND)=2556.281 E(ANGL)=2077.412 | | E(DIHE)=2873.524 E(IMPR)=301.217 E(VDW )=533.358 E(ELEC)=-20939.637 | | E(HARM)=0.000 E(CDIH)=16.806 E(NCS )=0.000 E(NOE )=102.478 | | 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)=33.582 E(kin)=45.692 temperature=2.562 | | Etotal =45.432 grad(E)=0.180 E(BOND)=32.881 E(ANGL)=42.043 | | E(DIHE)=10.849 E(IMPR)=8.379 E(VDW )=36.594 E(ELEC)=49.638 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=11.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4749.805 E(kin)=7619.334 temperature=427.235 | | Etotal =-12369.139 grad(E)=32.830 E(BOND)=2569.236 E(ANGL)=2102.970 | | E(DIHE)=2873.091 E(IMPR)=311.797 E(VDW )=515.248 E(ELEC)=-20858.574 | | E(HARM)=0.000 E(CDIH)=15.783 E(NCS )=0.000 E(NOE )=101.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.530 E(kin)=57.997 temperature=3.252 | | Etotal =142.613 grad(E)=0.279 E(BOND)=41.738 E(ANGL)=51.492 | | E(DIHE)=9.349 E(IMPR)=18.620 E(VDW )=41.846 E(ELEC)=91.514 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=11.206 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5093.467 E(kin)=7562.021 temperature=424.022 | | Etotal =-12655.487 grad(E)=32.565 E(BOND)=2561.963 E(ANGL)=2070.503 | | E(DIHE)=2862.102 E(IMPR)=289.225 E(VDW )=546.786 E(ELEC)=-21107.125 | | E(HARM)=0.000 E(CDIH)=18.339 E(NCS )=0.000 E(NOE )=102.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5018.111 E(kin)=7601.677 temperature=426.245 | | Etotal =-12619.788 grad(E)=32.577 E(BOND)=2544.598 E(ANGL)=2073.335 | | E(DIHE)=2857.565 E(IMPR)=301.617 E(VDW )=583.597 E(ELEC)=-21097.153 | | E(HARM)=0.000 E(CDIH)=14.932 E(NCS )=0.000 E(NOE )=101.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.222 E(kin)=46.338 temperature=2.598 | | Etotal =49.543 grad(E)=0.161 E(BOND)=35.796 E(ANGL)=26.494 | | E(DIHE)=7.123 E(IMPR)=12.602 E(VDW )=18.415 E(ELEC)=26.567 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=7.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4839.240 E(kin)=7613.448 temperature=426.905 | | Etotal =-12452.689 grad(E)=32.746 E(BOND)=2561.023 E(ANGL)=2093.092 | | E(DIHE)=2867.916 E(IMPR)=308.404 E(VDW )=538.031 E(ELEC)=-20938.100 | | E(HARM)=0.000 E(CDIH)=15.500 E(NCS )=0.000 E(NOE )=101.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.418 E(kin)=55.022 temperature=3.085 | | Etotal =168.339 grad(E)=0.273 E(BOND)=41.513 E(ANGL)=46.869 | | E(DIHE)=11.347 E(IMPR)=17.524 E(VDW )=48.152 E(ELEC)=135.895 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=10.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5029.315 E(kin)=7534.366 temperature=422.471 | | Etotal =-12563.681 grad(E)=32.664 E(BOND)=2598.809 E(ANGL)=2076.614 | | E(DIHE)=2841.225 E(IMPR)=319.319 E(VDW )=629.584 E(ELEC)=-21157.393 | | E(HARM)=0.000 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=113.511 | | 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)=-5075.875 E(kin)=7570.814 temperature=424.515 | | Etotal =-12646.689 grad(E)=32.483 E(BOND)=2539.594 E(ANGL)=2069.640 | | E(DIHE)=2858.332 E(IMPR)=316.785 E(VDW )=612.514 E(ELEC)=-21162.907 | | E(HARM)=0.000 E(CDIH)=17.828 E(NCS )=0.000 E(NOE )=101.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.603 E(kin)=43.887 temperature=2.461 | | Etotal =49.685 grad(E)=0.162 E(BOND)=37.989 E(ANGL)=26.823 | | E(DIHE)=9.971 E(IMPR)=9.914 E(VDW )=20.547 E(ELEC)=38.671 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=8.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4898.399 E(kin)=7602.790 temperature=426.308 | | Etotal =-12501.189 grad(E)=32.680 E(BOND)=2555.666 E(ANGL)=2087.229 | | E(DIHE)=2865.520 E(IMPR)=310.499 E(VDW )=556.652 E(ELEC)=-20994.302 | | E(HARM)=0.000 E(CDIH)=16.082 E(NCS )=0.000 E(NOE )=101.466 | | 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 200 steps ----------------------- | E(kin)+E(total)=196.040 E(kin)=55.614 temperature=3.118 | | Etotal =170.081 grad(E)=0.275 E(BOND)=41.706 E(ANGL)=43.938 | | E(DIHE)=11.775 E(IMPR)=16.373 E(VDW )=53.709 E(ELEC)=153.949 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=9.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.05782 -0.04970 0.01404 ang. mom. [amu A/ps] : -75695.03759 568.24042-259474.12205 kin. ener. [Kcal/mol] : 2.14877 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5296.507 E(kin)=7125.986 temperature=399.572 | | Etotal =-12422.493 grad(E)=32.438 E(BOND)=2554.228 E(ANGL)=2134.656 | | E(DIHE)=2841.225 E(IMPR)=447.047 E(VDW )=629.584 E(ELEC)=-21157.393 | | E(HARM)=0.000 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=113.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5816.236 E(kin)=7192.953 temperature=403.327 | | Etotal =-13009.189 grad(E)=31.539 E(BOND)=2414.719 E(ANGL)=1983.305 | | E(DIHE)=2851.420 E(IMPR)=324.226 E(VDW )=660.572 E(ELEC)=-21353.887 | | E(HARM)=0.000 E(CDIH)=12.259 E(NCS )=0.000 E(NOE )=98.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5662.011 E(kin)=7198.776 temperature=403.654 | | Etotal =-12860.787 grad(E)=31.602 E(BOND)=2438.674 E(ANGL)=1993.298 | | E(DIHE)=2853.671 E(IMPR)=350.809 E(VDW )=574.059 E(ELEC)=-21188.656 | | E(HARM)=0.000 E(CDIH)=15.273 E(NCS )=0.000 E(NOE )=102.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.326 E(kin)=64.431 temperature=3.613 | | Etotal =106.399 grad(E)=0.291 E(BOND)=39.873 E(ANGL)=46.636 | | E(DIHE)=8.285 E(IMPR)=28.543 E(VDW )=52.774 E(ELEC)=76.668 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=8.852 | | 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 759998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5947.523 E(kin)=7050.234 temperature=395.324 | | Etotal =-12997.757 grad(E)=31.795 E(BOND)=2455.534 E(ANGL)=1983.122 | | E(DIHE)=2858.917 E(IMPR)=309.165 E(VDW )=634.790 E(ELEC)=-21368.861 | | E(HARM)=0.000 E(CDIH)=21.062 E(NCS )=0.000 E(NOE )=108.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5893.916 E(kin)=7146.957 temperature=400.748 | | Etotal =-13040.873 grad(E)=31.350 E(BOND)=2422.346 E(ANGL)=1931.438 | | E(DIHE)=2859.976 E(IMPR)=316.893 E(VDW )=641.312 E(ELEC)=-21331.496 | | E(HARM)=0.000 E(CDIH)=17.744 E(NCS )=0.000 E(NOE )=100.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.409 E(kin)=46.792 temperature=2.624 | | Etotal =67.829 grad(E)=0.285 E(BOND)=33.629 E(ANGL)=32.653 | | E(DIHE)=6.894 E(IMPR)=10.064 E(VDW )=24.385 E(ELEC)=45.079 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=5.525 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5777.963 E(kin)=7172.867 temperature=402.201 | | Etotal =-12950.830 grad(E)=31.476 E(BOND)=2430.510 E(ANGL)=1962.368 | | E(DIHE)=2856.824 E(IMPR)=333.851 E(VDW )=607.685 E(ELEC)=-21260.076 | | E(HARM)=0.000 E(CDIH)=16.508 E(NCS )=0.000 E(NOE )=101.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.386 E(kin)=61.982 temperature=3.475 | | Etotal =126.762 grad(E)=0.315 E(BOND)=37.776 E(ANGL)=50.766 | | E(DIHE)=8.248 E(IMPR)=27.305 E(VDW )=53.110 E(ELEC)=95.162 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=7.402 | | 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 761411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5961.156 E(kin)=7137.700 temperature=400.229 | | Etotal =-13098.856 grad(E)=31.804 E(BOND)=2440.184 E(ANGL)=1957.968 | | E(DIHE)=2864.923 E(IMPR)=340.815 E(VDW )=641.571 E(ELEC)=-21458.432 | | E(HARM)=0.000 E(CDIH)=16.928 E(NCS )=0.000 E(NOE )=97.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5945.730 E(kin)=7138.687 temperature=400.284 | | Etotal =-13084.417 grad(E)=31.304 E(BOND)=2411.999 E(ANGL)=1946.974 | | E(DIHE)=2863.298 E(IMPR)=324.602 E(VDW )=649.207 E(ELEC)=-21400.206 | | E(HARM)=0.000 E(CDIH)=15.793 E(NCS )=0.000 E(NOE )=103.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.371 E(kin)=45.149 temperature=2.532 | | Etotal =53.273 grad(E)=0.336 E(BOND)=38.295 E(ANGL)=36.878 | | E(DIHE)=7.302 E(IMPR)=12.166 E(VDW )=23.942 E(ELEC)=59.221 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5833.886 E(kin)=7161.473 temperature=401.562 | | Etotal =-12995.359 grad(E)=31.419 E(BOND)=2424.340 E(ANGL)=1957.237 | | E(DIHE)=2858.982 E(IMPR)=330.768 E(VDW )=621.526 E(ELEC)=-21306.786 | | E(HARM)=0.000 E(CDIH)=16.270 E(NCS )=0.000 E(NOE )=102.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.739 E(kin)=59.163 temperature=3.317 | | Etotal =124.996 grad(E)=0.332 E(BOND)=38.940 E(ANGL)=47.161 | | E(DIHE)=8.511 E(IMPR)=23.778 E(VDW )=49.544 E(ELEC)=107.564 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=6.837 | | 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 762896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6015.901 E(kin)=7156.716 temperature=401.295 | | Etotal =-13172.617 grad(E)=31.039 E(BOND)=2318.183 E(ANGL)=1885.229 | | E(DIHE)=2856.014 E(IMPR)=326.182 E(VDW )=671.707 E(ELEC)=-21347.159 | | E(HARM)=0.000 E(CDIH)=15.938 E(NCS )=0.000 E(NOE )=101.289 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6013.049 E(kin)=7138.934 temperature=400.298 | | Etotal =-13151.984 grad(E)=31.198 E(BOND)=2403.151 E(ANGL)=1926.939 | | E(DIHE)=2850.898 E(IMPR)=328.939 E(VDW )=654.596 E(ELEC)=-21425.958 | | E(HARM)=0.000 E(CDIH)=14.984 E(NCS )=0.000 E(NOE )=94.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.415 E(kin)=47.024 temperature=2.637 | | Etotal =50.439 grad(E)=0.410 E(BOND)=38.194 E(ANGL)=51.467 | | E(DIHE)=10.600 E(IMPR)=8.527 E(VDW )=14.156 E(ELEC)=45.676 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=5.027 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5878.677 E(kin)=7155.839 temperature=401.246 | | Etotal =-13034.515 grad(E)=31.363 E(BOND)=2419.042 E(ANGL)=1949.662 | | E(DIHE)=2856.961 E(IMPR)=330.311 E(VDW )=629.793 E(ELEC)=-21336.579 | | E(HARM)=0.000 E(CDIH)=15.948 E(NCS )=0.000 E(NOE )=100.346 | | 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)=154.314 E(kin)=57.212 temperature=3.208 | | Etotal =130.206 grad(E)=0.366 E(BOND)=39.826 E(ANGL)=50.024 | | E(DIHE)=9.730 E(IMPR)=21.044 E(VDW )=45.784 E(ELEC)=108.912 | | E(HARM)=0.000 E(CDIH)=4.186 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.01305 -0.02987 0.02590 ang. mom. [amu A/ps] : 123156.51369 67986.18572-121854.11509 kin. ener. [Kcal/mol] : 0.61951 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6324.699 E(kin)=6705.721 temperature=376.007 | | Etotal =-13030.420 grad(E)=30.895 E(BOND)=2278.984 E(ANGL)=1936.152 | | E(DIHE)=2856.014 E(IMPR)=456.655 E(VDW )=671.707 E(ELEC)=-21347.159 | | E(HARM)=0.000 E(CDIH)=15.938 E(NCS )=0.000 E(NOE )=101.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6816.561 E(kin)=6669.401 temperature=373.970 | | Etotal =-13485.962 grad(E)=30.323 E(BOND)=2318.851 E(ANGL)=1763.029 | | E(DIHE)=2880.941 E(IMPR)=320.385 E(VDW )=774.525 E(ELEC)=-21657.452 | | E(HARM)=0.000 E(CDIH)=19.554 E(NCS )=0.000 E(NOE )=94.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6631.726 E(kin)=6747.728 temperature=378.362 | | Etotal =-13379.454 grad(E)=30.134 E(BOND)=2301.389 E(ANGL)=1822.848 | | E(DIHE)=2866.599 E(IMPR)=341.013 E(VDW )=696.367 E(ELEC)=-21521.396 | | E(HARM)=0.000 E(CDIH)=13.714 E(NCS )=0.000 E(NOE )=100.011 | | 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)=140.602 E(kin)=57.406 temperature=3.219 | | Etotal =122.420 grad(E)=0.289 E(BOND)=37.399 E(ANGL)=43.725 | | E(DIHE)=9.150 E(IMPR)=28.566 E(VDW )=35.599 E(ELEC)=87.802 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=9.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6963.901 E(kin)=6682.289 temperature=374.693 | | Etotal =-13646.191 grad(E)=29.768 E(BOND)=2255.818 E(ANGL)=1739.147 | | E(DIHE)=2855.984 E(IMPR)=335.320 E(VDW )=721.663 E(ELEC)=-21666.215 | | E(HARM)=0.000 E(CDIH)=16.822 E(NCS )=0.000 E(NOE )=95.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6905.411 E(kin)=6704.637 temperature=375.946 | | Etotal =-13610.049 grad(E)=29.889 E(BOND)=2281.739 E(ANGL)=1801.865 | | E(DIHE)=2870.156 E(IMPR)=324.512 E(VDW )=729.037 E(ELEC)=-21729.812 | | E(HARM)=0.000 E(CDIH)=14.862 E(NCS )=0.000 E(NOE )=97.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.616 E(kin)=47.859 temperature=2.684 | | Etotal =61.236 grad(E)=0.320 E(BOND)=36.673 E(ANGL)=39.936 | | E(DIHE)=10.520 E(IMPR)=10.250 E(VDW )=29.947 E(ELEC)=29.792 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=7.630 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6768.568 E(kin)=6726.183 temperature=377.154 | | Etotal =-13494.751 grad(E)=30.011 E(BOND)=2291.564 E(ANGL)=1812.356 | | E(DIHE)=2868.378 E(IMPR)=332.763 E(VDW )=712.702 E(ELEC)=-21625.604 | | E(HARM)=0.000 E(CDIH)=14.288 E(NCS )=0.000 E(NOE )=98.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.328 E(kin)=57.072 temperature=3.200 | | Etotal =150.538 grad(E)=0.329 E(BOND)=38.319 E(ANGL)=43.168 | | E(DIHE)=10.018 E(IMPR)=22.992 E(VDW )=36.727 E(ELEC)=123.117 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=8.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7091.306 E(kin)=6754.003 temperature=378.714 | | Etotal =-13845.309 grad(E)=29.417 E(BOND)=2269.791 E(ANGL)=1713.178 | | E(DIHE)=2853.768 E(IMPR)=311.687 E(VDW )=712.685 E(ELEC)=-21814.391 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=95.027 | | 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)=-6995.314 E(kin)=6705.267 temperature=375.981 | | Etotal =-13700.581 grad(E)=29.835 E(BOND)=2271.940 E(ANGL)=1771.544 | | E(DIHE)=2852.322 E(IMPR)=314.650 E(VDW )=759.594 E(ELEC)=-21785.605 | | E(HARM)=0.000 E(CDIH)=15.407 E(NCS )=0.000 E(NOE )=99.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.261 E(kin)=44.405 temperature=2.490 | | Etotal =69.727 grad(E)=0.243 E(BOND)=33.702 E(ANGL)=40.098 | | E(DIHE)=9.659 E(IMPR)=12.863 E(VDW )=32.547 E(ELEC)=63.870 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=8.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6844.150 E(kin)=6719.211 temperature=376.763 | | Etotal =-13563.361 grad(E)=29.952 E(BOND)=2285.023 E(ANGL)=1798.752 | | E(DIHE)=2863.026 E(IMPR)=326.725 E(VDW )=728.333 E(ELEC)=-21678.938 | | E(HARM)=0.000 E(CDIH)=14.661 E(NCS )=0.000 E(NOE )=99.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.623 E(kin)=54.092 temperature=3.033 | | Etotal =161.688 grad(E)=0.314 E(BOND)=37.988 E(ANGL)=46.351 | | E(DIHE)=12.462 E(IMPR)=21.920 E(VDW )=41.725 E(ELEC)=130.973 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=8.584 | | 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 767848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7024.935 E(kin)=6709.667 temperature=376.228 | | Etotal =-13734.603 grad(E)=29.520 E(BOND)=2268.750 E(ANGL)=1778.262 | | E(DIHE)=2873.794 E(IMPR)=328.509 E(VDW )=763.840 E(ELEC)=-21869.607 | | E(HARM)=0.000 E(CDIH)=15.805 E(NCS )=0.000 E(NOE )=106.044 | | 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)=-7051.711 E(kin)=6678.055 temperature=374.455 | | Etotal =-13729.766 grad(E)=29.765 E(BOND)=2262.238 E(ANGL)=1790.556 | | E(DIHE)=2873.586 E(IMPR)=319.708 E(VDW )=738.583 E(ELEC)=-21830.175 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=103.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.874 E(kin)=36.721 temperature=2.059 | | Etotal =41.811 grad(E)=0.234 E(BOND)=30.952 E(ANGL)=32.034 | | E(DIHE)=5.402 E(IMPR)=9.384 E(VDW )=13.490 E(ELEC)=27.256 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=5.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6896.040 E(kin)=6708.922 temperature=376.186 | | Etotal =-13604.962 grad(E)=29.905 E(BOND)=2279.327 E(ANGL)=1796.703 | | E(DIHE)=2865.666 E(IMPR)=324.971 E(VDW )=730.895 E(ELEC)=-21716.747 | | E(HARM)=0.000 E(CDIH)=14.126 E(NCS )=0.000 E(NOE )=100.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.410 E(kin)=53.377 temperature=2.993 | | Etotal =158.860 grad(E)=0.307 E(BOND)=37.672 E(ANGL)=43.364 | | E(DIHE)=12.028 E(IMPR)=19.789 E(VDW )=37.026 E(ELEC)=131.681 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=8.189 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.02421 0.00451 0.01586 ang. mom. [amu A/ps] : -99441.90175-116153.57388-283982.70598 kin. ener. [Kcal/mol] : 0.30673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7255.615 E(kin)=6330.738 temperature=354.980 | | Etotal =-13586.353 grad(E)=29.459 E(BOND)=2233.805 E(ANGL)=1830.053 | | E(DIHE)=2873.794 E(IMPR)=459.913 E(VDW )=763.840 E(ELEC)=-21869.607 | | E(HARM)=0.000 E(CDIH)=15.805 E(NCS )=0.000 E(NOE )=106.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7849.242 E(kin)=6266.123 temperature=351.357 | | Etotal =-14115.366 grad(E)=28.678 E(BOND)=2147.839 E(ANGL)=1652.215 | | E(DIHE)=2847.695 E(IMPR)=343.641 E(VDW )=806.786 E(ELEC)=-22034.320 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=105.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7606.241 E(kin)=6313.757 temperature=354.028 | | Etotal =-13919.998 grad(E)=28.915 E(BOND)=2160.658 E(ANGL)=1730.301 | | E(DIHE)=2864.694 E(IMPR)=347.750 E(VDW )=747.839 E(ELEC)=-21881.626 | | E(HARM)=0.000 E(CDIH)=11.355 E(NCS )=0.000 E(NOE )=99.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.150 E(kin)=45.644 temperature=2.559 | | Etotal =150.032 grad(E)=0.267 E(BOND)=37.493 E(ANGL)=46.737 | | E(DIHE)=9.939 E(IMPR)=34.438 E(VDW )=31.458 E(ELEC)=98.606 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=6.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7892.154 E(kin)=6220.186 temperature=348.782 | | Etotal =-14112.340 grad(E)=28.751 E(BOND)=2182.959 E(ANGL)=1651.017 | | E(DIHE)=2878.207 E(IMPR)=320.922 E(VDW )=931.845 E(ELEC)=-22187.309 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=99.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7847.986 E(kin)=6246.232 temperature=350.242 | | Etotal =-14094.218 grad(E)=28.674 E(BOND)=2150.051 E(ANGL)=1685.617 | | E(DIHE)=2856.945 E(IMPR)=315.418 E(VDW )=876.699 E(ELEC)=-22091.254 | | E(HARM)=0.000 E(CDIH)=13.641 E(NCS )=0.000 E(NOE )=98.666 | | 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)=17.183 E(kin)=37.578 temperature=2.107 | | Etotal =41.482 grad(E)=0.178 E(BOND)=39.931 E(ANGL)=27.874 | | E(DIHE)=9.135 E(IMPR)=11.814 E(VDW )=57.289 E(ELEC)=74.059 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=8.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7727.113 E(kin)=6279.994 temperature=352.135 | | Etotal =-14007.108 grad(E)=28.795 E(BOND)=2155.354 E(ANGL)=1707.959 | | E(DIHE)=2860.819 E(IMPR)=331.584 E(VDW )=812.269 E(ELEC)=-21986.440 | | E(HARM)=0.000 E(CDIH)=12.498 E(NCS )=0.000 E(NOE )=98.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.480 E(kin)=53.737 temperature=3.013 | | Etotal =140.369 grad(E)=0.257 E(BOND)=39.092 E(ANGL)=44.495 | | E(DIHE)=10.302 E(IMPR)=30.399 E(VDW )=79.291 E(ELEC)=136.345 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=7.359 | | 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 768267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7966.644 E(kin)=6262.112 temperature=351.132 | | Etotal =-14228.756 grad(E)=28.527 E(BOND)=2137.576 E(ANGL)=1662.251 | | E(DIHE)=2861.967 E(IMPR)=321.655 E(VDW )=822.747 E(ELEC)=-22153.397 | | E(HARM)=0.000 E(CDIH)=13.859 E(NCS )=0.000 E(NOE )=104.586 | | 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)=-7921.477 E(kin)=6251.540 temperature=350.540 | | Etotal =-14173.016 grad(E)=28.603 E(BOND)=2138.706 E(ANGL)=1685.576 | | E(DIHE)=2858.831 E(IMPR)=338.741 E(VDW )=852.067 E(ELEC)=-22153.099 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=93.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.890 E(kin)=29.267 temperature=1.641 | | Etotal =39.204 grad(E)=0.136 E(BOND)=30.510 E(ANGL)=18.540 | | E(DIHE)=7.162 E(IMPR)=17.020 E(VDW )=26.859 E(ELEC)=37.160 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=8.015 | | 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)=-7791.901 E(kin)=6270.510 temperature=351.603 | | Etotal =-14062.411 grad(E)=28.731 E(BOND)=2149.805 E(ANGL)=1700.498 | | E(DIHE)=2860.157 E(IMPR)=333.970 E(VDW )=825.535 E(ELEC)=-22041.993 | | E(HARM)=0.000 E(CDIH)=12.534 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 150 steps ----------------------- | E(kin)+E(total)=167.314 E(kin)=48.893 temperature=2.742 | | Etotal =140.587 grad(E)=0.241 E(BOND)=37.292 E(ANGL)=39.317 | | E(DIHE)=9.419 E(IMPR)=26.908 E(VDW )=69.165 E(ELEC)=137.934 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=7.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8046.697 E(kin)=6212.531 temperature=348.352 | | Etotal =-14259.228 grad(E)=28.681 E(BOND)=2111.375 E(ANGL)=1668.530 | | E(DIHE)=2861.688 E(IMPR)=312.935 E(VDW )=765.955 E(ELEC)=-22098.732 | | E(HARM)=0.000 E(CDIH)=16.927 E(NCS )=0.000 E(NOE )=102.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8024.625 E(kin)=6251.302 temperature=350.526 | | Etotal =-14275.927 grad(E)=28.506 E(BOND)=2128.195 E(ANGL)=1680.899 | | E(DIHE)=2864.762 E(IMPR)=311.823 E(VDW )=793.968 E(ELEC)=-22166.674 | | E(HARM)=0.000 E(CDIH)=13.600 E(NCS )=0.000 E(NOE )=97.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.799 E(kin)=31.278 temperature=1.754 | | Etotal =41.005 grad(E)=0.116 E(BOND)=29.902 E(ANGL)=23.474 | | E(DIHE)=4.831 E(IMPR)=8.535 E(VDW )=46.302 E(ELEC)=52.941 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=6.845 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7850.082 E(kin)=6265.708 temperature=351.334 | | Etotal =-14115.790 grad(E)=28.675 E(BOND)=2144.402 E(ANGL)=1695.598 | | E(DIHE)=2861.308 E(IMPR)=328.433 E(VDW )=817.643 E(ELEC)=-22073.163 | | E(HARM)=0.000 E(CDIH)=12.801 E(NCS )=0.000 E(NOE )=97.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.401 E(kin)=45.899 temperature=2.574 | | Etotal =154.246 grad(E)=0.238 E(BOND)=36.798 E(ANGL)=37.002 | | E(DIHE)=8.738 E(IMPR)=25.558 E(VDW )=65.656 E(ELEC)=133.734 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=7.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : -0.01483 -0.02344 0.01337 ang. mom. [amu A/ps] : -89063.30426 321012.43510 117673.94103 kin. ener. [Kcal/mol] : 0.33887 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8297.268 E(kin)=5820.687 temperature=326.381 | | Etotal =-14117.955 grad(E)=28.713 E(BOND)=2078.582 E(ANGL)=1717.422 | | E(DIHE)=2861.688 E(IMPR)=438.109 E(VDW )=765.955 E(ELEC)=-22098.732 | | E(HARM)=0.000 E(CDIH)=16.927 E(NCS )=0.000 E(NOE )=102.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8865.922 E(kin)=5817.514 temperature=326.203 | | Etotal =-14683.436 grad(E)=27.757 E(BOND)=2054.900 E(ANGL)=1561.084 | | E(DIHE)=2837.010 E(IMPR)=333.580 E(VDW )=847.521 E(ELEC)=-22426.225 | | E(HARM)=0.000 E(CDIH)=13.268 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8643.397 E(kin)=5864.874 temperature=328.858 | | Etotal =-14508.271 grad(E)=28.126 E(BOND)=2097.683 E(ANGL)=1636.160 | | E(DIHE)=2856.533 E(IMPR)=324.486 E(VDW )=783.982 E(ELEC)=-22320.751 | | E(HARM)=0.000 E(CDIH)=13.920 E(NCS )=0.000 E(NOE )=99.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.737 E(kin)=37.338 temperature=2.094 | | Etotal =156.978 grad(E)=0.219 E(BOND)=37.935 E(ANGL)=32.547 | | E(DIHE)=10.907 E(IMPR)=25.366 E(VDW )=33.539 E(ELEC)=117.675 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=8.799 | | 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 765301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9012.294 E(kin)=5755.513 temperature=322.726 | | Etotal =-14767.807 grad(E)=27.895 E(BOND)=2089.892 E(ANGL)=1529.172 | | E(DIHE)=2863.157 E(IMPR)=300.240 E(VDW )=809.319 E(ELEC)=-22482.138 | | E(HARM)=0.000 E(CDIH)=18.030 E(NCS )=0.000 E(NOE )=104.521 | | 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)=-8924.408 E(kin)=5813.243 temperature=325.963 | | Etotal =-14737.651 grad(E)=27.837 E(BOND)=2059.776 E(ANGL)=1570.780 | | E(DIHE)=2850.156 E(IMPR)=304.195 E(VDW )=780.464 E(ELEC)=-22417.449 | | E(HARM)=0.000 E(CDIH)=12.610 E(NCS )=0.000 E(NOE )=101.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.006 E(kin)=42.145 temperature=2.363 | | Etotal =78.097 grad(E)=0.186 E(BOND)=37.073 E(ANGL)=39.910 | | E(DIHE)=7.397 E(IMPR)=11.264 E(VDW )=30.821 E(ELEC)=55.239 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=10.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8783.902 E(kin)=5839.058 temperature=327.411 | | Etotal =-14622.961 grad(E)=27.981 E(BOND)=2078.730 E(ANGL)=1603.470 | | E(DIHE)=2853.345 E(IMPR)=314.341 E(VDW )=782.223 E(ELEC)=-22369.100 | | E(HARM)=0.000 E(CDIH)=13.265 E(NCS )=0.000 E(NOE )=100.767 | | 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 100 steps ----------------------- | E(kin)+E(total)=196.047 E(kin)=47.451 temperature=2.661 | | Etotal =168.892 grad(E)=0.250 E(BOND)=42.023 E(ANGL)=48.936 | | E(DIHE)=9.849 E(IMPR)=22.093 E(VDW )=32.257 E(ELEC)=103.861 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=9.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9070.845 E(kin)=5764.868 temperature=323.251 | | Etotal =-14835.713 grad(E)=27.842 E(BOND)=2078.452 E(ANGL)=1570.510 | | E(DIHE)=2875.191 E(IMPR)=273.469 E(VDW )=914.359 E(ELEC)=-22660.740 | | E(HARM)=0.000 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=102.535 | | 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)=-9061.985 E(kin)=5804.089 temperature=325.450 | | Etotal =-14866.073 grad(E)=27.641 E(BOND)=2055.222 E(ANGL)=1531.797 | | E(DIHE)=2871.709 E(IMPR)=291.627 E(VDW )=860.368 E(ELEC)=-22587.752 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=98.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.748 E(kin)=34.209 temperature=1.918 | | Etotal =47.044 grad(E)=0.180 E(BOND)=36.186 E(ANGL)=23.345 | | E(DIHE)=11.960 E(IMPR)=11.819 E(VDW )=42.556 E(ELEC)=77.073 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=7.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8876.596 E(kin)=5827.402 temperature=326.757 | | Etotal =-14703.998 grad(E)=27.868 E(BOND)=2070.894 E(ANGL)=1579.579 | | E(DIHE)=2859.466 E(IMPR)=306.769 E(VDW )=808.271 E(ELEC)=-22441.984 | | E(HARM)=0.000 E(CDIH)=12.860 E(NCS )=0.000 E(NOE )=100.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.232 E(kin)=46.507 temperature=2.608 | | Etotal =181.351 grad(E)=0.279 E(BOND)=41.672 E(ANGL)=54.034 | | E(DIHE)=13.686 E(IMPR)=22.059 E(VDW )=51.520 E(ELEC)=140.697 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=8.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9034.542 E(kin)=5800.531 temperature=325.250 | | Etotal =-14835.073 grad(E)=27.748 E(BOND)=2021.851 E(ANGL)=1630.325 | | E(DIHE)=2861.871 E(IMPR)=290.414 E(VDW )=835.940 E(ELEC)=-22575.587 | | E(HARM)=0.000 E(CDIH)=15.554 E(NCS )=0.000 E(NOE )=84.559 | | 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)=-9056.296 E(kin)=5792.093 temperature=324.777 | | Etotal =-14848.388 grad(E)=27.624 E(BOND)=2059.367 E(ANGL)=1550.951 | | E(DIHE)=2869.599 E(IMPR)=297.663 E(VDW )=859.926 E(ELEC)=-22597.400 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=100.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.244 E(kin)=25.231 temperature=1.415 | | Etotal =33.453 grad(E)=0.126 E(BOND)=30.512 E(ANGL)=38.031 | | E(DIHE)=7.159 E(IMPR)=8.635 E(VDW )=40.994 E(ELEC)=57.837 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=7.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8921.521 E(kin)=5818.575 temperature=326.262 | | Etotal =-14740.096 grad(E)=27.807 E(BOND)=2068.012 E(ANGL)=1572.422 | | E(DIHE)=2862.000 E(IMPR)=304.493 E(VDW )=821.185 E(ELEC)=-22480.838 | | E(HARM)=0.000 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=100.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.780 E(kin)=44.890 temperature=2.517 | | Etotal =169.868 grad(E)=0.271 E(BOND)=39.498 E(ANGL)=52.010 | | E(DIHE)=13.135 E(IMPR)=19.979 E(VDW )=53.955 E(ELEC)=142.168 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=8.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.01560 -0.03086 0.00492 ang. mom. [amu A/ps] : 70456.08075 299470.63279 175464.43070 kin. ener. [Kcal/mol] : 0.43621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9487.416 E(kin)=5217.733 temperature=292.571 | | Etotal =-14705.149 grad(E)=27.885 E(BOND)=1991.100 E(ANGL)=1677.492 | | E(DIHE)=2861.871 E(IMPR)=403.921 E(VDW )=835.940 E(ELEC)=-22575.587 | | E(HARM)=0.000 E(CDIH)=15.554 E(NCS )=0.000 E(NOE )=84.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9939.661 E(kin)=5386.845 temperature=302.054 | | Etotal =-15326.506 grad(E)=26.911 E(BOND)=1955.690 E(ANGL)=1474.292 | | E(DIHE)=2861.483 E(IMPR)=287.749 E(VDW )=860.183 E(ELEC)=-22883.968 | | E(HARM)=0.000 E(CDIH)=9.723 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)=-9722.533 E(kin)=5408.497 temperature=303.268 | | Etotal =-15131.030 grad(E)=27.075 E(BOND)=1991.188 E(ANGL)=1488.709 | | E(DIHE)=2864.937 E(IMPR)=308.855 E(VDW )=801.354 E(ELEC)=-22695.880 | | E(HARM)=0.000 E(CDIH)=12.903 E(NCS )=0.000 E(NOE )=96.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.071 E(kin)=42.498 temperature=2.383 | | Etotal =155.937 grad(E)=0.281 E(BOND)=41.266 E(ANGL)=45.569 | | E(DIHE)=6.556 E(IMPR)=24.216 E(VDW )=28.121 E(ELEC)=100.988 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=11.567 | | 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 769934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10020.047 E(kin)=5357.022 temperature=300.382 | | Etotal =-15377.069 grad(E)=26.768 E(BOND)=1953.705 E(ANGL)=1447.214 | | E(DIHE)=2872.489 E(IMPR)=270.673 E(VDW )=929.951 E(ELEC)=-22956.764 | | E(HARM)=0.000 E(CDIH)=11.530 E(NCS )=0.000 E(NOE )=94.133 | | 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)=-9996.276 E(kin)=5359.684 temperature=300.531 | | Etotal =-15355.960 grad(E)=26.777 E(BOND)=1962.262 E(ANGL)=1456.857 | | E(DIHE)=2856.641 E(IMPR)=280.229 E(VDW )=905.724 E(ELEC)=-22928.545 | | E(HARM)=0.000 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=98.862 | | 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)=25.116 E(kin)=32.122 temperature=1.801 | | Etotal =35.976 grad(E)=0.153 E(BOND)=29.276 E(ANGL)=24.382 | | E(DIHE)=6.116 E(IMPR)=17.267 E(VDW )=32.774 E(ELEC)=38.150 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=7.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9859.404 E(kin)=5384.090 temperature=301.900 | | Etotal =-15243.495 grad(E)=26.926 E(BOND)=1976.725 E(ANGL)=1472.783 | | E(DIHE)=2860.789 E(IMPR)=294.542 E(VDW )=853.539 E(ELEC)=-22812.213 | | E(HARM)=0.000 E(CDIH)=12.456 E(NCS )=0.000 E(NOE )=97.884 | | 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 100 steps ----------------------- | E(kin)+E(total)=178.048 E(kin)=44.885 temperature=2.517 | | Etotal =159.542 grad(E)=0.271 E(BOND)=38.589 E(ANGL)=39.864 | | E(DIHE)=7.576 E(IMPR)=25.439 E(VDW )=60.463 E(ELEC)=139.141 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=9.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10061.519 E(kin)=5334.144 temperature=299.099 | | Etotal =-15395.663 grad(E)=26.797 E(BOND)=1932.652 E(ANGL)=1479.202 | | E(DIHE)=2865.964 E(IMPR)=283.036 E(VDW )=944.194 E(ELEC)=-23009.791 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=96.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10046.028 E(kin)=5354.471 temperature=300.239 | | Etotal =-15400.499 grad(E)=26.713 E(BOND)=1965.155 E(ANGL)=1462.142 | | E(DIHE)=2864.975 E(IMPR)=285.803 E(VDW )=903.828 E(ELEC)=-22996.556 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=101.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.673 E(kin)=33.101 temperature=1.856 | | Etotal =37.610 grad(E)=0.180 E(BOND)=29.464 E(ANGL)=28.530 | | E(DIHE)=6.876 E(IMPR)=9.963 E(VDW )=21.201 E(ELEC)=21.854 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9921.612 E(kin)=5374.217 temperature=301.346 | | Etotal =-15295.830 grad(E)=26.855 E(BOND)=1972.868 E(ANGL)=1469.236 | | E(DIHE)=2862.184 E(IMPR)=291.629 E(VDW )=870.302 E(ELEC)=-22873.660 | | E(HARM)=0.000 E(CDIH)=12.629 E(NCS )=0.000 E(NOE )=98.983 | | 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 150 steps ----------------------- | E(kin)+E(total)=170.426 E(kin)=43.627 temperature=2.446 | | Etotal =151.389 grad(E)=0.264 E(BOND)=36.220 E(ANGL)=36.822 | | E(DIHE)=7.611 E(IMPR)=21.943 E(VDW )=56.116 E(ELEC)=143.589 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=8.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10128.496 E(kin)=5343.245 temperature=299.609 | | Etotal =-15471.740 grad(E)=26.617 E(BOND)=1941.301 E(ANGL)=1515.726 | | E(DIHE)=2876.115 E(IMPR)=269.226 E(VDW )=958.635 E(ELEC)=-23144.946 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=101.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10068.383 E(kin)=5358.722 temperature=300.477 | | Etotal =-15427.104 grad(E)=26.678 E(BOND)=1958.722 E(ANGL)=1465.531 | | E(DIHE)=2872.858 E(IMPR)=287.266 E(VDW )=973.705 E(ELEC)=-23097.458 | | E(HARM)=0.000 E(CDIH)=11.612 E(NCS )=0.000 E(NOE )=100.661 | | 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)=20.705 E(kin)=29.858 temperature=1.674 | | Etotal =39.782 grad(E)=0.159 E(BOND)=30.505 E(ANGL)=28.612 | | E(DIHE)=6.642 E(IMPR)=8.782 E(VDW )=29.759 E(ELEC)=31.966 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=9.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9958.305 E(kin)=5370.343 temperature=301.129 | | Etotal =-15328.648 grad(E)=26.811 E(BOND)=1969.332 E(ANGL)=1468.310 | | E(DIHE)=2864.853 E(IMPR)=290.538 E(VDW )=896.153 E(ELEC)=-22929.610 | | E(HARM)=0.000 E(CDIH)=12.374 E(NCS )=0.000 E(NOE )=99.402 | | 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 200 steps ----------------------- | E(kin)+E(total)=161.028 E(kin)=41.175 temperature=2.309 | | Etotal =144.277 grad(E)=0.254 E(BOND)=35.413 E(ANGL)=34.988 | | E(DIHE)=8.708 E(IMPR)=19.595 E(VDW )=67.734 E(ELEC)=158.461 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=9.013 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.02082 0.03837 0.02606 ang. mom. [amu A/ps] :-224444.42352 -75791.32934-222852.17783 kin. ener. [Kcal/mol] : 0.92418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10410.263 E(kin)=4957.964 temperature=278.006 | | Etotal =-15368.227 grad(E)=26.823 E(BOND)=1911.169 E(ANGL)=1560.174 | | E(DIHE)=2876.115 E(IMPR)=358.423 E(VDW )=958.635 E(ELEC)=-23144.946 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=101.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11036.909 E(kin)=4934.924 temperature=276.714 | | Etotal =-15971.833 grad(E)=25.463 E(BOND)=1823.277 E(ANGL)=1400.478 | | E(DIHE)=2864.162 E(IMPR)=271.547 E(VDW )=972.613 E(ELEC)=-23407.288 | | E(HARM)=0.000 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=92.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10795.699 E(kin)=4979.702 temperature=279.224 | | Etotal =-15775.401 grad(E)=25.896 E(BOND)=1874.758 E(ANGL)=1393.100 | | E(DIHE)=2870.737 E(IMPR)=288.178 E(VDW )=932.172 E(ELEC)=-23248.887 | | E(HARM)=0.000 E(CDIH)=11.679 E(NCS )=0.000 E(NOE )=102.863 | | 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)=187.304 E(kin)=45.043 temperature=2.526 | | Etotal =159.144 grad(E)=0.261 E(BOND)=29.655 E(ANGL)=32.681 | | E(DIHE)=12.464 E(IMPR)=15.549 E(VDW )=26.257 E(ELEC)=115.900 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=5.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11099.694 E(kin)=4976.917 temperature=279.068 | | Etotal =-16076.611 grad(E)=25.553 E(BOND)=1872.357 E(ANGL)=1272.115 | | E(DIHE)=2864.157 E(IMPR)=286.577 E(VDW )=1096.628 E(ELEC)=-23587.533 | | E(HARM)=0.000 E(CDIH)=17.036 E(NCS )=0.000 E(NOE )=102.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11077.802 E(kin)=4913.954 temperature=275.538 | | Etotal =-15991.756 grad(E)=25.576 E(BOND)=1863.722 E(ANGL)=1344.917 | | E(DIHE)=2862.472 E(IMPR)=273.893 E(VDW )=1060.648 E(ELEC)=-23508.007 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=98.750 | | 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)=18.611 E(kin)=32.974 temperature=1.849 | | Etotal =34.809 grad(E)=0.129 E(BOND)=29.101 E(ANGL)=27.828 | | E(DIHE)=6.553 E(IMPR)=13.900 E(VDW )=48.683 E(ELEC)=65.705 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=3.170 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10936.750 E(kin)=4946.828 temperature=277.381 | | Etotal =-15883.578 grad(E)=25.736 E(BOND)=1869.240 E(ANGL)=1369.008 | | E(DIHE)=2866.605 E(IMPR)=281.035 E(VDW )=996.410 E(ELEC)=-23378.447 | | E(HARM)=0.000 E(CDIH)=11.764 E(NCS )=0.000 E(NOE )=100.806 | | 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 100 steps ----------------------- | E(kin)+E(total)=193.933 E(kin)=51.369 temperature=2.880 | | Etotal =158.024 grad(E)=0.261 E(BOND)=29.893 E(ANGL)=38.751 | | E(DIHE)=10.781 E(IMPR)=16.386 E(VDW )=75.208 E(ELEC)=160.190 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11197.147 E(kin)=4896.742 temperature=274.573 | | Etotal =-16093.890 grad(E)=25.322 E(BOND)=1811.335 E(ANGL)=1367.832 | | E(DIHE)=2860.257 E(IMPR)=266.353 E(VDW )=1010.464 E(ELEC)=-23528.343 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=108.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11163.661 E(kin)=4913.621 temperature=275.519 | | Etotal =-16077.282 grad(E)=25.467 E(BOND)=1841.463 E(ANGL)=1333.609 | | E(DIHE)=2850.799 E(IMPR)=268.266 E(VDW )=1043.380 E(ELEC)=-23526.277 | | E(HARM)=0.000 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=101.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.047 E(kin)=37.233 temperature=2.088 | | Etotal =38.298 grad(E)=0.177 E(BOND)=25.054 E(ANGL)=19.862 | | E(DIHE)=6.296 E(IMPR)=14.415 E(VDW )=29.398 E(ELEC)=41.303 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=8.072 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11012.387 E(kin)=4935.759 temperature=276.760 | | Etotal =-15948.146 grad(E)=25.646 E(BOND)=1859.981 E(ANGL)=1357.209 | | E(DIHE)=2861.336 E(IMPR)=276.779 E(VDW )=1012.067 E(ELEC)=-23427.724 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=101.179 | | 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 150 steps ----------------------- | E(kin)+E(total)=191.553 E(kin)=49.662 temperature=2.785 | | Etotal =159.608 grad(E)=0.268 E(BOND)=31.247 E(ANGL)=37.564 | | E(DIHE)=12.092 E(IMPR)=16.867 E(VDW )=67.447 E(ELEC)=150.107 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=6.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11232.533 E(kin)=4913.715 temperature=275.524 | | Etotal =-16146.248 grad(E)=25.166 E(BOND)=1768.570 E(ANGL)=1369.218 | | E(DIHE)=2849.448 E(IMPR)=258.086 E(VDW )=1017.477 E(ELEC)=-23515.390 | | E(HARM)=0.000 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=95.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11192.531 E(kin)=4909.317 temperature=275.278 | | Etotal =-16101.848 grad(E)=25.401 E(BOND)=1845.412 E(ANGL)=1346.648 | | E(DIHE)=2864.341 E(IMPR)=270.982 E(VDW )=1038.127 E(ELEC)=-23575.723 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=97.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.755 E(kin)=36.548 temperature=2.049 | | Etotal =50.957 grad(E)=0.265 E(BOND)=30.902 E(ANGL)=20.952 | | E(DIHE)=7.247 E(IMPR)=9.006 E(VDW )=25.812 E(ELEC)=35.300 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11057.423 E(kin)=4929.148 temperature=276.390 | | Etotal =-15986.572 grad(E)=25.585 E(BOND)=1856.339 E(ANGL)=1354.569 | | E(DIHE)=2862.087 E(IMPR)=275.330 E(VDW )=1018.582 E(ELEC)=-23464.724 | | E(HARM)=0.000 E(CDIH)=10.882 E(NCS )=0.000 E(NOE )=100.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.136 E(kin)=48.112 temperature=2.698 | | Etotal =155.514 grad(E)=0.287 E(BOND)=31.794 E(ANGL)=34.481 | | E(DIHE)=11.157 E(IMPR)=15.490 E(VDW )=60.875 E(ELEC)=146.006 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : -0.02913 -0.01207 -0.01224 ang. mom. [amu A/ps] :-142218.88484 134859.27049 -81989.96435 kin. ener. [Kcal/mol] : 0.40897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11637.031 E(kin)=4407.306 temperature=247.129 | | Etotal =-16044.337 grad(E)=25.523 E(BOND)=1743.244 E(ANGL)=1413.426 | | E(DIHE)=2849.448 E(IMPR)=341.115 E(VDW )=1017.477 E(ELEC)=-23515.390 | | E(HARM)=0.000 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=95.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12064.026 E(kin)=4528.858 temperature=253.945 | | Etotal =-16592.884 grad(E)=24.304 E(BOND)=1714.383 E(ANGL)=1293.188 | | E(DIHE)=2845.034 E(IMPR)=252.320 E(VDW )=1059.364 E(ELEC)=-23864.751 | | E(HARM)=0.000 E(CDIH)=11.032 E(NCS )=0.000 E(NOE )=96.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11898.473 E(kin)=4512.764 temperature=253.042 | | Etotal =-16411.236 grad(E)=24.849 E(BOND)=1750.060 E(ANGL)=1304.879 | | E(DIHE)=2852.801 E(IMPR)=279.081 E(VDW )=1040.393 E(ELEC)=-23747.237 | | E(HARM)=0.000 E(CDIH)=10.109 E(NCS )=0.000 E(NOE )=98.678 | | 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)=137.485 E(kin)=40.481 temperature=2.270 | | Etotal =120.354 grad(E)=0.261 E(BOND)=38.344 E(ANGL)=33.806 | | E(DIHE)=5.947 E(IMPR)=13.488 E(VDW )=26.646 E(ELEC)=106.552 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=3.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12278.646 E(kin)=4454.623 temperature=249.782 | | Etotal =-16733.269 grad(E)=24.496 E(BOND)=1746.826 E(ANGL)=1275.968 | | E(DIHE)=2834.106 E(IMPR)=268.501 E(VDW )=1147.549 E(ELEC)=-24102.568 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=84.089 | | 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)=-12185.936 E(kin)=4483.630 temperature=251.408 | | Etotal =-16669.565 grad(E)=24.473 E(BOND)=1731.396 E(ANGL)=1253.954 | | E(DIHE)=2844.722 E(IMPR)=257.801 E(VDW )=1121.422 E(ELEC)=-23987.988 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=99.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.394 E(kin)=25.480 temperature=1.429 | | Etotal =60.657 grad(E)=0.147 E(BOND)=27.420 E(ANGL)=24.685 | | E(DIHE)=3.807 E(IMPR)=6.997 E(VDW )=35.392 E(ELEC)=81.502 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=7.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12042.204 E(kin)=4498.197 temperature=252.225 | | Etotal =-16540.401 grad(E)=24.661 E(BOND)=1740.728 E(ANGL)=1279.417 | | E(DIHE)=2848.762 E(IMPR)=268.441 E(VDW )=1080.908 E(ELEC)=-23867.612 | | E(HARM)=0.000 E(CDIH)=9.631 E(NCS )=0.000 E(NOE )=99.326 | | 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)=178.870 E(kin)=36.826 temperature=2.065 | | Etotal =160.517 grad(E)=0.283 E(BOND)=34.614 E(ANGL)=39.044 | | E(DIHE)=6.422 E(IMPR)=15.121 E(VDW )=51.213 E(ELEC)=153.259 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=5.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12288.384 E(kin)=4462.293 temperature=250.212 | | Etotal =-16750.677 grad(E)=24.253 E(BOND)=1703.306 E(ANGL)=1276.799 | | E(DIHE)=2846.972 E(IMPR)=252.393 E(VDW )=1150.202 E(ELEC)=-24089.720 | | E(HARM)=0.000 E(CDIH)=14.880 E(NCS )=0.000 E(NOE )=94.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12272.272 E(kin)=4459.427 temperature=250.051 | | Etotal =-16731.699 grad(E)=24.374 E(BOND)=1725.901 E(ANGL)=1256.723 | | E(DIHE)=2843.446 E(IMPR)=258.173 E(VDW )=1152.075 E(ELEC)=-24077.941 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=97.151 | | 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)=21.880 E(kin)=31.634 temperature=1.774 | | Etotal =36.883 grad(E)=0.202 E(BOND)=25.967 E(ANGL)=23.776 | | E(DIHE)=6.369 E(IMPR)=8.511 E(VDW )=15.683 E(ELEC)=26.260 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12118.893 E(kin)=4485.273 temperature=251.501 | | Etotal =-16604.167 grad(E)=24.565 E(BOND)=1735.785 E(ANGL)=1271.852 | | E(DIHE)=2846.990 E(IMPR)=265.018 E(VDW )=1104.630 E(ELEC)=-23937.722 | | E(HARM)=0.000 E(CDIH)=10.679 E(NCS )=0.000 E(NOE )=98.601 | | 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 150 steps ----------------------- | E(kin)+E(total)=182.350 E(kin)=39.645 temperature=2.223 | | Etotal =160.508 grad(E)=0.292 E(BOND)=32.747 E(ANGL)=36.320 | | E(DIHE)=6.877 E(IMPR)=14.142 E(VDW )=54.369 E(ELEC)=160.373 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=6.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12329.648 E(kin)=4506.421 temperature=252.686 | | Etotal =-16836.070 grad(E)=23.853 E(BOND)=1669.684 E(ANGL)=1208.492 | | E(DIHE)=2856.445 E(IMPR)=242.034 E(VDW )=1162.462 E(ELEC)=-24082.403 | | E(HARM)=0.000 E(CDIH)=9.977 E(NCS )=0.000 E(NOE )=97.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12309.255 E(kin)=4464.454 temperature=250.333 | | Etotal =-16773.709 grad(E)=24.278 E(BOND)=1712.438 E(ANGL)=1233.409 | | E(DIHE)=2854.486 E(IMPR)=250.239 E(VDW )=1157.731 E(ELEC)=-24094.439 | | E(HARM)=0.000 E(CDIH)=11.718 E(NCS )=0.000 E(NOE )=100.709 | | 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)=11.183 E(kin)=27.443 temperature=1.539 | | Etotal =29.034 grad(E)=0.236 E(BOND)=25.790 E(ANGL)=24.855 | | E(DIHE)=8.330 E(IMPR)=10.821 E(VDW )=23.265 E(ELEC)=32.480 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=7.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12166.484 E(kin)=4480.069 temperature=251.209 | | Etotal =-16646.552 grad(E)=24.493 E(BOND)=1729.949 E(ANGL)=1262.241 | | E(DIHE)=2848.864 E(IMPR)=261.324 E(VDW )=1117.905 E(ELEC)=-23976.901 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=99.128 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.226 E(kin)=38.057 temperature=2.134 | | Etotal =157.868 grad(E)=0.306 E(BOND)=32.753 E(ANGL)=37.695 | | E(DIHE)=7.960 E(IMPR)=14.840 E(VDW )=53.675 E(ELEC)=155.430 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=6.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : -0.02725 0.00547 0.02823 ang. mom. [amu A/ps] : 12633.69178 239804.56280-125039.56989 kin. ener. [Kcal/mol] : 0.56097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12727.463 E(kin)=4019.470 temperature=225.382 | | Etotal =-16746.933 grad(E)=24.311 E(BOND)=1643.749 E(ANGL)=1246.721 | | E(DIHE)=2856.445 E(IMPR)=318.877 E(VDW )=1162.462 E(ELEC)=-24082.403 | | E(HARM)=0.000 E(CDIH)=9.977 E(NCS )=0.000 E(NOE )=97.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13261.356 E(kin)=4058.900 temperature=227.593 | | Etotal =-17320.255 grad(E)=23.751 E(BOND)=1636.607 E(ANGL)=1117.019 | | E(DIHE)=2841.123 E(IMPR)=226.086 E(VDW )=1203.357 E(ELEC)=-24457.078 | | E(HARM)=0.000 E(CDIH)=12.235 E(NCS )=0.000 E(NOE )=100.397 | | 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)=-13046.895 E(kin)=4080.224 temperature=228.788 | | Etotal =-17127.119 grad(E)=23.900 E(BOND)=1675.300 E(ANGL)=1157.388 | | E(DIHE)=2853.630 E(IMPR)=246.448 E(VDW )=1160.323 E(ELEC)=-24332.060 | | E(HARM)=0.000 E(CDIH)=11.832 E(NCS )=0.000 E(NOE )=100.021 | | 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 50 steps ----------------------- | E(kin)+E(total)=166.474 E(kin)=41.240 temperature=2.312 | | Etotal =147.201 grad(E)=0.272 E(BOND)=35.536 E(ANGL)=29.317 | | E(DIHE)=9.346 E(IMPR)=19.381 E(VDW )=26.626 E(ELEC)=119.940 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=7.501 | | 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 788741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13357.828 E(kin)=4033.782 temperature=226.184 | | Etotal =-17391.611 grad(E)=23.358 E(BOND)=1643.502 E(ANGL)=1123.198 | | E(DIHE)=2833.997 E(IMPR)=227.324 E(VDW )=1255.068 E(ELEC)=-24579.716 | | E(HARM)=0.000 E(CDIH)=13.757 E(NCS )=0.000 E(NOE )=91.258 | | 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)=-13304.679 E(kin)=4022.449 temperature=225.549 | | Etotal =-17327.128 grad(E)=23.566 E(BOND)=1660.024 E(ANGL)=1134.891 | | E(DIHE)=2840.640 E(IMPR)=234.770 E(VDW )=1253.700 E(ELEC)=-24561.981 | | E(HARM)=0.000 E(CDIH)=12.273 E(NCS )=0.000 E(NOE )=98.556 | | 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)=30.129 E(kin)=24.612 temperature=1.380 | | Etotal =40.440 grad(E)=0.138 E(BOND)=36.274 E(ANGL)=16.112 | | E(DIHE)=5.277 E(IMPR)=9.864 E(VDW )=25.571 E(ELEC)=64.038 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=4.873 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13175.787 E(kin)=4051.336 temperature=227.169 | | Etotal =-17227.124 grad(E)=23.733 E(BOND)=1667.662 E(ANGL)=1146.140 | | E(DIHE)=2847.135 E(IMPR)=240.609 E(VDW )=1207.012 E(ELEC)=-24447.020 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=99.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.852 E(kin)=44.584 temperature=2.500 | | Etotal =147.148 grad(E)=0.273 E(BOND)=36.710 E(ANGL)=26.193 | | E(DIHE)=9.989 E(IMPR)=16.449 E(VDW )=53.490 E(ELEC)=149.864 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=6.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13350.471 E(kin)=3993.133 temperature=223.905 | | Etotal =-17343.604 grad(E)=23.723 E(BOND)=1673.522 E(ANGL)=1114.581 | | E(DIHE)=2840.722 E(IMPR)=234.193 E(VDW )=1247.282 E(ELEC)=-24563.231 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=102.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13363.526 E(kin)=4011.289 temperature=224.923 | | Etotal =-17374.815 grad(E)=23.525 E(BOND)=1657.413 E(ANGL)=1120.329 | | E(DIHE)=2842.073 E(IMPR)=239.224 E(VDW )=1270.863 E(ELEC)=-24611.523 | | E(HARM)=0.000 E(CDIH)=9.850 E(NCS )=0.000 E(NOE )=96.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.969 E(kin)=23.470 temperature=1.316 | | Etotal =26.932 grad(E)=0.152 E(BOND)=34.126 E(ANGL)=19.898 | | E(DIHE)=4.951 E(IMPR)=7.596 E(VDW )=29.046 E(ELEC)=34.034 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=3.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13238.367 E(kin)=4037.987 temperature=226.420 | | Etotal =-17276.354 grad(E)=23.664 E(BOND)=1664.246 E(ANGL)=1137.536 | | E(DIHE)=2845.448 E(IMPR)=240.147 E(VDW )=1228.295 E(ELEC)=-24501.854 | | E(HARM)=0.000 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=98.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.888 E(kin)=43.188 temperature=2.422 | | Etotal =139.729 grad(E)=0.259 E(BOND)=36.194 E(ANGL)=27.155 | | E(DIHE)=8.966 E(IMPR)=14.143 E(VDW )=55.630 E(ELEC)=146.193 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=5.659 | | 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 791152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13415.273 E(kin)=4028.794 temperature=225.905 | | Etotal =-17444.067 grad(E)=23.482 E(BOND)=1634.843 E(ANGL)=1133.168 | | E(DIHE)=2845.613 E(IMPR)=245.202 E(VDW )=1236.164 E(ELEC)=-24646.546 | | E(HARM)=0.000 E(CDIH)=11.692 E(NCS )=0.000 E(NOE )=95.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13369.791 E(kin)=4021.426 temperature=225.491 | | Etotal =-17391.216 grad(E)=23.514 E(BOND)=1655.313 E(ANGL)=1122.563 | | E(DIHE)=2847.572 E(IMPR)=247.947 E(VDW )=1260.581 E(ELEC)=-24630.874 | | E(HARM)=0.000 E(CDIH)=9.031 E(NCS )=0.000 E(NOE )=96.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.533 E(kin)=22.436 temperature=1.258 | | Etotal =36.626 grad(E)=0.155 E(BOND)=38.157 E(ANGL)=19.484 | | E(DIHE)=4.170 E(IMPR)=12.149 E(VDW )=21.505 E(ELEC)=42.551 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=2.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13271.223 E(kin)=4033.847 temperature=226.188 | | Etotal =-17305.070 grad(E)=23.626 E(BOND)=1662.012 E(ANGL)=1133.793 | | E(DIHE)=2845.979 E(IMPR)=242.097 E(VDW )=1236.367 E(ELEC)=-24534.109 | | E(HARM)=0.000 E(CDIH)=10.746 E(NCS )=0.000 E(NOE )=98.045 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.502 E(kin)=39.701 temperature=2.226 | | Etotal =132.107 grad(E)=0.246 E(BOND)=36.898 E(ANGL)=26.268 | | E(DIHE)=8.092 E(IMPR)=14.083 E(VDW )=51.304 E(ELEC)=140.011 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=5.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.02908 0.00215 0.01357 ang. mom. [amu A/ps] : 68637.78766-211561.25678 90621.03399 kin. ener. [Kcal/mol] : 0.36982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13877.713 E(kin)=3532.165 temperature=198.057 | | Etotal =-17409.878 grad(E)=23.607 E(BOND)=1609.543 E(ANGL)=1171.246 | | E(DIHE)=2845.613 E(IMPR)=266.614 E(VDW )=1236.164 E(ELEC)=-24646.546 | | E(HARM)=0.000 E(CDIH)=11.692 E(NCS )=0.000 E(NOE )=95.798 | | 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 792759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14289.174 E(kin)=3591.447 temperature=201.382 | | Etotal =-17880.621 grad(E)=22.662 E(BOND)=1533.667 E(ANGL)=1036.699 | | E(DIHE)=2859.243 E(IMPR)=216.821 E(VDW )=1271.305 E(ELEC)=-24908.401 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=100.151 | | 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)=-14115.946 E(kin)=3618.409 temperature=202.893 | | Etotal =-17734.354 grad(E)=22.759 E(BOND)=1573.551 E(ANGL)=1052.917 | | E(DIHE)=2854.285 E(IMPR)=227.563 E(VDW )=1248.772 E(ELEC)=-24800.683 | | E(HARM)=0.000 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=98.131 | | 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)=127.058 E(kin)=26.103 temperature=1.464 | | Etotal =114.460 grad(E)=0.247 E(BOND)=37.268 E(ANGL)=27.662 | | E(DIHE)=6.686 E(IMPR)=10.369 E(VDW )=19.924 E(ELEC)=96.874 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=4.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14414.096 E(kin)=3564.102 temperature=199.848 | | Etotal =-17978.198 grad(E)=22.256 E(BOND)=1508.163 E(ANGL)=1011.548 | | E(DIHE)=2854.131 E(IMPR)=217.234 E(VDW )=1355.204 E(ELEC)=-25032.186 | | E(HARM)=0.000 E(CDIH)=12.676 E(NCS )=0.000 E(NOE )=95.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14345.322 E(kin)=3580.723 temperature=200.780 | | Etotal =-17926.045 grad(E)=22.403 E(BOND)=1560.463 E(ANGL)=1030.862 | | E(DIHE)=2852.491 E(IMPR)=221.958 E(VDW )=1326.943 E(ELEC)=-25024.361 | | E(HARM)=0.000 E(CDIH)=9.621 E(NCS )=0.000 E(NOE )=95.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.763 E(kin)=28.652 temperature=1.607 | | Etotal =42.338 grad(E)=0.181 E(BOND)=31.157 E(ANGL)=18.280 | | E(DIHE)=4.057 E(IMPR)=9.428 E(VDW )=33.143 E(ELEC)=60.141 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=3.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14230.634 E(kin)=3599.566 temperature=201.837 | | Etotal =-17830.200 grad(E)=22.581 E(BOND)=1567.007 E(ANGL)=1041.890 | | E(DIHE)=2853.388 E(IMPR)=224.760 E(VDW )=1287.858 E(ELEC)=-24912.522 | | E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=97.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.201 E(kin)=33.259 temperature=1.865 | | Etotal =128.970 grad(E)=0.280 E(BOND)=34.967 E(ANGL)=25.909 | | E(DIHE)=5.602 E(IMPR)=10.298 E(VDW )=47.701 E(ELEC)=137.872 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=3.933 | | 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 795059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14388.879 E(kin)=3631.605 temperature=203.633 | | Etotal =-18020.484 grad(E)=22.214 E(BOND)=1488.080 E(ANGL)=982.113 | | E(DIHE)=2845.950 E(IMPR)=212.983 E(VDW )=1325.392 E(ELEC)=-24977.278 | | E(HARM)=0.000 E(CDIH)=11.307 E(NCS )=0.000 E(NOE )=90.970 | | 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)=-14384.667 E(kin)=3565.615 temperature=199.933 | | Etotal =-17950.282 grad(E)=22.358 E(BOND)=1551.458 E(ANGL)=1025.633 | | E(DIHE)=2852.039 E(IMPR)=212.479 E(VDW )=1360.163 E(ELEC)=-25056.600 | | E(HARM)=0.000 E(CDIH)=11.204 E(NCS )=0.000 E(NOE )=93.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.448 E(kin)=25.511 temperature=1.430 | | Etotal =30.811 grad(E)=0.139 E(BOND)=32.880 E(ANGL)=18.379 | | E(DIHE)=4.396 E(IMPR)=9.588 E(VDW )=13.796 E(ELEC)=35.738 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=4.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14281.978 E(kin)=3588.249 temperature=201.202 | | Etotal =-17870.227 grad(E)=22.507 E(BOND)=1561.824 E(ANGL)=1036.471 | | E(DIHE)=2852.939 E(IMPR)=220.667 E(VDW )=1311.959 E(ELEC)=-24960.548 | | E(HARM)=0.000 E(CDIH)=10.645 E(NCS )=0.000 E(NOE )=95.817 | | 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)=141.017 E(kin)=34.793 temperature=1.951 | | Etotal =120.870 grad(E)=0.264 E(BOND)=35.060 E(ANGL)=24.877 | | E(DIHE)=5.270 E(IMPR)=11.613 E(VDW )=52.366 E(ELEC)=133.083 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=4.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14420.440 E(kin)=3554.478 temperature=199.309 | | Etotal =-17974.918 grad(E)=22.294 E(BOND)=1531.830 E(ANGL)=1022.794 | | E(DIHE)=2845.421 E(IMPR)=203.771 E(VDW )=1358.933 E(ELEC)=-25048.782 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=100.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14408.452 E(kin)=3568.904 temperature=200.117 | | Etotal =-17977.357 grad(E)=22.302 E(BOND)=1544.729 E(ANGL)=1022.236 | | E(DIHE)=2853.276 E(IMPR)=209.948 E(VDW )=1317.640 E(ELEC)=-25028.756 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=93.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.612 E(kin)=17.010 temperature=0.954 | | Etotal =17.725 grad(E)=0.144 E(BOND)=33.316 E(ANGL)=18.149 | | E(DIHE)=5.898 E(IMPR)=7.129 E(VDW )=30.914 E(ELEC)=46.042 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=5.584 | | 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)=-14313.597 E(kin)=3583.413 temperature=200.931 | | Etotal =-17897.010 grad(E)=22.456 E(BOND)=1557.550 E(ANGL)=1032.912 | | E(DIHE)=2853.023 E(IMPR)=217.987 E(VDW )=1313.379 E(ELEC)=-24977.600 | | E(HARM)=0.000 E(CDIH)=10.543 E(NCS )=0.000 E(NOE )=95.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.896 E(kin)=32.410 temperature=1.817 | | Etotal =114.837 grad(E)=0.256 E(BOND)=35.414 E(ANGL)=24.176 | | E(DIHE)=5.436 E(IMPR)=11.636 E(VDW )=47.975 E(ELEC)=121.184 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=4.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.01806 0.02448 -0.00607 ang. mom. [amu A/ps] : 30080.86232 -8213.34180 -27054.02545 kin. ener. [Kcal/mol] : 0.34392 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14754.111 E(kin)=3199.687 temperature=179.415 | | Etotal =-17953.799 grad(E)=22.374 E(BOND)=1511.210 E(ANGL)=1055.420 | | E(DIHE)=2845.421 E(IMPR)=212.886 E(VDW )=1358.933 E(ELEC)=-25048.782 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=100.309 | | 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 796640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15268.143 E(kin)=3165.888 temperature=177.519 | | Etotal =-18434.031 grad(E)=21.060 E(BOND)=1430.076 E(ANGL)=924.386 | | E(DIHE)=2853.494 E(IMPR)=186.050 E(VDW )=1334.454 E(ELEC)=-25256.185 | | E(HARM)=0.000 E(CDIH)=8.299 E(NCS )=0.000 E(NOE )=85.394 | | 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)=-15082.087 E(kin)=3182.917 temperature=178.474 | | Etotal =-18265.003 grad(E)=21.377 E(BOND)=1479.202 E(ANGL)=949.933 | | E(DIHE)=2857.486 E(IMPR)=199.611 E(VDW )=1312.051 E(ELEC)=-25167.390 | | E(HARM)=0.000 E(CDIH)=10.112 E(NCS )=0.000 E(NOE )=93.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.110 E(kin)=34.027 temperature=1.908 | | Etotal =124.771 grad(E)=0.322 E(BOND)=35.676 E(ANGL)=27.652 | | E(DIHE)=4.343 E(IMPR)=8.781 E(VDW )=32.973 E(ELEC)=61.565 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=4.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15405.220 E(kin)=3102.656 temperature=173.974 | | Etotal =-18507.876 grad(E)=21.027 E(BOND)=1456.485 E(ANGL)=902.958 | | E(DIHE)=2848.164 E(IMPR)=199.187 E(VDW )=1361.892 E(ELEC)=-25378.724 | | E(HARM)=0.000 E(CDIH)=10.273 E(NCS )=0.000 E(NOE )=91.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15352.571 E(kin)=3136.258 temperature=175.858 | | Etotal =-18488.829 grad(E)=20.929 E(BOND)=1454.852 E(ANGL)=918.478 | | E(DIHE)=2846.747 E(IMPR)=196.974 E(VDW )=1383.479 E(ELEC)=-25389.426 | | E(HARM)=0.000 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=91.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.987 E(kin)=21.004 temperature=1.178 | | Etotal =36.822 grad(E)=0.109 E(BOND)=26.849 E(ANGL)=15.031 | | E(DIHE)=4.462 E(IMPR)=8.340 E(VDW )=26.747 E(ELEC)=59.969 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=6.507 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15217.329 E(kin)=3159.587 temperature=177.166 | | Etotal =-18376.916 grad(E)=21.153 E(BOND)=1467.027 E(ANGL)=934.205 | | E(DIHE)=2852.116 E(IMPR)=198.292 E(VDW )=1347.765 E(ELEC)=-25278.408 | | E(HARM)=0.000 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=92.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.439 E(kin)=36.657 temperature=2.055 | | Etotal =144.866 grad(E)=0.329 E(BOND)=33.838 E(ANGL)=27.251 | | E(DIHE)=6.944 E(IMPR)=8.664 E(VDW )=46.656 E(ELEC)=126.563 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15458.985 E(kin)=3115.341 temperature=174.685 | | Etotal =-18574.326 grad(E)=21.017 E(BOND)=1434.918 E(ANGL)=885.885 | | E(DIHE)=2850.944 E(IMPR)=199.981 E(VDW )=1521.758 E(ELEC)=-25580.138 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=98.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15443.585 E(kin)=3128.330 temperature=175.413 | | Etotal =-18571.915 grad(E)=20.778 E(BOND)=1450.215 E(ANGL)=911.308 | | E(DIHE)=2846.695 E(IMPR)=195.643 E(VDW )=1426.479 E(ELEC)=-25502.743 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=92.169 | | 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)=17.886 E(kin)=17.410 temperature=0.976 | | Etotal =20.839 grad(E)=0.152 E(BOND)=22.311 E(ANGL)=12.314 | | E(DIHE)=6.610 E(IMPR)=7.399 E(VDW )=57.009 E(ELEC)=61.906 | | E(HARM)=0.000 E(CDIH)=2.340 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15292.748 E(kin)=3149.168 temperature=176.582 | | Etotal =-18441.916 grad(E)=21.028 E(BOND)=1461.423 E(ANGL)=926.573 | | E(DIHE)=2850.309 E(IMPR)=197.409 E(VDW )=1374.003 E(ELEC)=-25353.186 | | E(HARM)=0.000 E(CDIH)=9.145 E(NCS )=0.000 E(NOE )=92.408 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.238 E(kin)=34.842 temperature=1.954 | | Etotal =150.285 grad(E)=0.333 E(BOND)=31.498 E(ANGL)=25.732 | | E(DIHE)=7.297 E(IMPR)=8.358 E(VDW )=62.541 E(ELEC)=152.118 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=5.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15451.982 E(kin)=3102.140 temperature=173.945 | | Etotal =-18554.122 grad(E)=20.860 E(BOND)=1466.723 E(ANGL)=928.781 | | E(DIHE)=2843.962 E(IMPR)=184.677 E(VDW )=1510.225 E(ELEC)=-25598.258 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=99.823 | | 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)=-15489.850 E(kin)=3119.229 temperature=174.903 | | Etotal =-18609.079 grad(E)=20.718 E(BOND)=1446.828 E(ANGL)=898.997 | | E(DIHE)=2840.143 E(IMPR)=189.202 E(VDW )=1509.105 E(ELEC)=-25597.406 | | E(HARM)=0.000 E(CDIH)=10.381 E(NCS )=0.000 E(NOE )=93.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.090 E(kin)=23.213 temperature=1.302 | | Etotal =32.669 grad(E)=0.141 E(BOND)=28.191 E(ANGL)=17.262 | | E(DIHE)=6.619 E(IMPR)=8.640 E(VDW )=15.946 E(ELEC)=36.342 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=4.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15342.023 E(kin)=3141.683 temperature=176.162 | | Etotal =-18483.707 grad(E)=20.951 E(BOND)=1457.774 E(ANGL)=919.679 | | E(DIHE)=2847.767 E(IMPR)=195.357 E(VDW )=1407.778 E(ELEC)=-25414.241 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=92.724 | | 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 200 steps ----------------------- | E(kin)+E(total)=176.760 E(kin)=34.832 temperature=1.953 | | Etotal =149.818 grad(E)=0.326 E(BOND)=31.348 E(ANGL)=26.715 | | E(DIHE)=8.382 E(IMPR)=9.148 E(VDW )=80.122 E(ELEC)=169.907 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=5.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : -0.02485 0.02887 0.01788 ang. mom. [amu A/ps] : 4416.58710 -76351.63042 106820.40936 kin. ener. [Kcal/mol] : 0.63311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15859.217 E(kin)=2664.918 temperature=149.429 | | Etotal =-18524.135 grad(E)=21.002 E(BOND)=1455.987 E(ANGL)=960.181 | | E(DIHE)=2843.962 E(IMPR)=194.002 E(VDW )=1510.225 E(ELEC)=-25598.258 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=99.823 | | 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 798756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16398.978 E(kin)=2713.242 temperature=152.138 | | Etotal =-19112.220 grad(E)=19.457 E(BOND)=1321.601 E(ANGL)=807.294 | | E(DIHE)=2842.538 E(IMPR)=179.753 E(VDW )=1499.311 E(ELEC)=-25866.307 | | E(HARM)=0.000 E(CDIH)=9.450 E(NCS )=0.000 E(NOE )=94.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16178.358 E(kin)=2741.805 temperature=153.740 | | Etotal =-18920.163 grad(E)=19.883 E(BOND)=1364.183 E(ANGL)=845.735 | | E(DIHE)=2839.096 E(IMPR)=179.983 E(VDW )=1485.621 E(ELEC)=-25737.897 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=94.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.866 E(kin)=34.353 temperature=1.926 | | Etotal =145.540 grad(E)=0.372 E(BOND)=29.148 E(ANGL)=28.505 | | E(DIHE)=3.614 E(IMPR)=6.456 E(VDW )=28.401 E(ELEC)=81.221 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=6.161 | | 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 799109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16452.178 E(kin)=2648.712 temperature=148.520 | | Etotal =-19100.890 grad(E)=19.401 E(BOND)=1324.593 E(ANGL)=819.625 | | E(DIHE)=2849.520 E(IMPR)=181.721 E(VDW )=1499.815 E(ELEC)=-25892.479 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=109.136 | | 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)=-16425.493 E(kin)=2679.773 temperature=150.262 | | Etotal =-19105.266 grad(E)=19.440 E(BOND)=1340.074 E(ANGL)=809.536 | | E(DIHE)=2850.839 E(IMPR)=172.715 E(VDW )=1527.020 E(ELEC)=-25910.088 | | E(HARM)=0.000 E(CDIH)=8.656 E(NCS )=0.000 E(NOE )=95.982 | | 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)=10.946 E(kin)=20.556 temperature=1.153 | | Etotal =22.110 grad(E)=0.146 E(BOND)=20.157 E(ANGL)=12.814 | | E(DIHE)=4.133 E(IMPR)=8.817 E(VDW )=16.724 E(ELEC)=14.822 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=8.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16301.925 E(kin)=2710.789 temperature=152.001 | | Etotal =-19012.714 grad(E)=19.661 E(BOND)=1352.129 E(ANGL)=827.635 | | E(DIHE)=2844.967 E(IMPR)=176.349 E(VDW )=1506.320 E(ELEC)=-25823.992 | | E(HARM)=0.000 E(CDIH)=8.798 E(NCS )=0.000 E(NOE )=95.080 | | 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)=170.057 E(kin)=41.992 temperature=2.355 | | Etotal =139.288 grad(E)=0.359 E(BOND)=27.807 E(ANGL)=28.565 | | E(DIHE)=7.039 E(IMPR)=8.539 E(VDW )=31.171 E(ELEC)=104.023 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=7.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16440.811 E(kin)=2700.735 temperature=151.437 | | Etotal =-19141.546 grad(E)=19.401 E(BOND)=1313.110 E(ANGL)=828.761 | | E(DIHE)=2843.495 E(IMPR)=175.975 E(VDW )=1515.293 E(ELEC)=-25927.855 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=100.536 | | 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)=-16452.699 E(kin)=2675.284 temperature=150.010 | | Etotal =-19127.983 grad(E)=19.383 E(BOND)=1338.323 E(ANGL)=809.213 | | E(DIHE)=2845.151 E(IMPR)=175.859 E(VDW )=1531.074 E(ELEC)=-25934.198 | | E(HARM)=0.000 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=98.024 | | 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)=11.252 E(kin)=16.815 temperature=0.943 | | Etotal =18.942 grad(E)=0.117 E(BOND)=19.112 E(ANGL)=11.086 | | E(DIHE)=4.787 E(IMPR)=4.537 E(VDW )=18.481 E(ELEC)=27.034 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=5.344 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16352.183 E(kin)=2698.954 temperature=151.337 | | Etotal =-19051.137 grad(E)=19.569 E(BOND)=1347.527 E(ANGL)=821.494 | | E(DIHE)=2845.029 E(IMPR)=176.186 E(VDW )=1514.572 E(ELEC)=-25860.728 | | E(HARM)=0.000 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=96.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.120 E(kin)=39.369 temperature=2.208 | | Etotal =126.516 grad(E)=0.328 E(BOND)=26.069 E(ANGL)=25.697 | | E(DIHE)=6.378 E(IMPR)=7.451 E(VDW )=29.963 E(ELEC)=100.779 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=6.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16456.683 E(kin)=2685.781 temperature=150.599 | | Etotal =-19142.465 grad(E)=19.556 E(BOND)=1325.921 E(ANGL)=833.003 | | E(DIHE)=2830.528 E(IMPR)=191.240 E(VDW )=1549.366 E(ELEC)=-25978.132 | | E(HARM)=0.000 E(CDIH)=10.334 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16447.940 E(kin)=2677.170 temperature=150.116 | | Etotal =-19125.109 grad(E)=19.373 E(BOND)=1340.962 E(ANGL)=818.404 | | E(DIHE)=2836.385 E(IMPR)=176.902 E(VDW )=1541.441 E(ELEC)=-25943.882 | | E(HARM)=0.000 E(CDIH)=8.025 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 50 steps ----------------------- | E(kin)+E(total)=9.813 E(kin)=18.334 temperature=1.028 | | Etotal =19.531 grad(E)=0.091 E(BOND)=15.883 E(ANGL)=11.072 | | E(DIHE)=3.102 E(IMPR)=8.060 E(VDW )=7.785 E(ELEC)=17.673 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=4.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16376.122 E(kin)=2693.508 temperature=151.032 | | Etotal =-19069.630 grad(E)=19.520 E(BOND)=1345.885 E(ANGL)=820.722 | | E(DIHE)=2842.868 E(IMPR)=176.365 E(VDW )=1521.289 E(ELEC)=-25881.516 | | E(HARM)=0.000 E(CDIH)=8.548 E(NCS )=0.000 E(NOE )=96.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.504 E(kin)=36.544 temperature=2.049 | | Etotal =114.569 grad(E)=0.300 E(BOND)=24.101 E(ANGL)=22.972 | | E(DIHE)=6.850 E(IMPR)=7.614 E(VDW )=28.703 E(ELEC)=94.826 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=6.530 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00630 0.03151 -0.00462 ang. mom. [amu A/ps] : 62002.94784 18188.32522 96596.75236 kin. ener. [Kcal/mol] : 0.37670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16889.770 E(kin)=2216.624 temperature=124.292 | | Etotal =-19106.394 grad(E)=19.748 E(BOND)=1325.921 E(ANGL)=862.190 | | E(DIHE)=2830.528 E(IMPR)=198.124 E(VDW )=1549.366 E(ELEC)=-25978.132 | | E(HARM)=0.000 E(CDIH)=10.334 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 | ------------------------------------------------------------------------------- NBONDS: found 803283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17386.892 E(kin)=2264.557 temperature=126.979 | | Etotal =-19651.449 grad(E)=17.904 E(BOND)=1228.999 E(ANGL)=709.793 | | E(DIHE)=2838.034 E(IMPR)=170.133 E(VDW )=1548.860 E(ELEC)=-26250.780 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=97.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17199.058 E(kin)=2290.233 temperature=128.419 | | Etotal =-19489.290 grad(E)=18.320 E(BOND)=1262.766 E(ANGL)=747.732 | | E(DIHE)=2834.279 E(IMPR)=171.986 E(VDW )=1515.227 E(ELEC)=-26123.625 | | E(HARM)=0.000 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=94.756 | | 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)=150.670 E(kin)=33.445 temperature=1.875 | | Etotal =126.125 grad(E)=0.348 E(BOND)=20.036 E(ANGL)=34.882 | | E(DIHE)=4.096 E(IMPR)=9.313 E(VDW )=24.446 E(ELEC)=93.412 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17435.259 E(kin)=2242.628 temperature=125.750 | | Etotal =-19677.887 grad(E)=17.874 E(BOND)=1235.150 E(ANGL)=686.340 | | E(DIHE)=2848.557 E(IMPR)=156.671 E(VDW )=1603.289 E(ELEC)=-26316.323 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=102.981 | | 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)=-17413.222 E(kin)=2234.620 temperature=125.301 | | Etotal =-19647.842 grad(E)=17.923 E(BOND)=1244.361 E(ANGL)=709.660 | | E(DIHE)=2843.861 E(IMPR)=156.366 E(VDW )=1599.560 E(ELEC)=-26305.570 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=96.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.366 E(kin)=13.317 temperature=0.747 | | Etotal =18.315 grad(E)=0.124 E(BOND)=17.391 E(ANGL)=12.372 | | E(DIHE)=3.343 E(IMPR)=5.208 E(VDW )=17.019 E(ELEC)=23.015 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=4.627 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17306.140 E(kin)=2262.426 temperature=126.860 | | Etotal =-19568.566 grad(E)=18.121 E(BOND)=1253.564 E(ANGL)=728.696 | | E(DIHE)=2839.070 E(IMPR)=164.176 E(VDW )=1557.393 E(ELEC)=-26214.597 | | E(HARM)=0.000 E(CDIH)=7.531 E(NCS )=0.000 E(NOE )=95.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.307 E(kin)=37.698 temperature=2.114 | | Etotal =120.025 grad(E)=0.328 E(BOND)=20.896 E(ANGL)=32.362 | | E(DIHE)=6.077 E(IMPR)=10.859 E(VDW )=47.134 E(ELEC)=113.595 | | E(HARM)=0.000 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17430.651 E(kin)=2247.636 temperature=126.031 | | Etotal =-19678.287 grad(E)=17.715 E(BOND)=1214.275 E(ANGL)=699.408 | | E(DIHE)=2829.748 E(IMPR)=159.448 E(VDW )=1588.854 E(ELEC)=-26271.415 | | E(HARM)=0.000 E(CDIH)=8.441 E(NCS )=0.000 E(NOE )=92.953 | | 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)=-17428.177 E(kin)=2228.578 temperature=124.962 | | Etotal =-19656.755 grad(E)=17.897 E(BOND)=1245.348 E(ANGL)=710.700 | | E(DIHE)=2838.054 E(IMPR)=157.979 E(VDW )=1611.523 E(ELEC)=-26322.081 | | E(HARM)=0.000 E(CDIH)=8.051 E(NCS )=0.000 E(NOE )=93.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.923 E(kin)=11.882 temperature=0.666 | | Etotal =15.599 grad(E)=0.082 E(BOND)=16.787 E(ANGL)=11.491 | | E(DIHE)=4.328 E(IMPR)=4.440 E(VDW )=20.826 E(ELEC)=22.086 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=6.501 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17346.819 E(kin)=2251.144 temperature=126.227 | | Etotal =-19597.963 grad(E)=18.047 E(BOND)=1250.825 E(ANGL)=722.697 | | E(DIHE)=2838.731 E(IMPR)=162.110 E(VDW )=1575.437 E(ELEC)=-26250.425 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=94.958 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.453 E(kin)=35.343 temperature=1.982 | | Etotal =106.834 grad(E)=0.292 E(BOND)=20.001 E(ANGL)=28.534 | | E(DIHE)=5.576 E(IMPR)=9.681 E(VDW )=47.715 E(ELEC)=106.454 | | E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17443.805 E(kin)=2235.482 temperature=125.349 | | Etotal =-19679.287 grad(E)=17.746 E(BOND)=1225.748 E(ANGL)=709.662 | | E(DIHE)=2833.348 E(IMPR)=160.475 E(VDW )=1612.725 E(ELEC)=-26332.953 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=101.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17438.173 E(kin)=2230.471 temperature=125.068 | | Etotal =-19668.643 grad(E)=17.877 E(BOND)=1241.407 E(ANGL)=712.396 | | E(DIHE)=2827.147 E(IMPR)=159.074 E(VDW )=1599.713 E(ELEC)=-26312.663 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=95.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.646 E(kin)=11.192 temperature=0.628 | | Etotal =14.261 grad(E)=0.125 E(BOND)=14.903 E(ANGL)=9.312 | | E(DIHE)=3.630 E(IMPR)=6.924 E(VDW )=29.478 E(ELEC)=37.583 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=6.369 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17369.657 E(kin)=2245.975 temperature=125.938 | | Etotal =-19615.633 grad(E)=18.004 E(BOND)=1248.471 E(ANGL)=720.122 | | E(DIHE)=2835.835 E(IMPR)=161.351 E(VDW )=1581.506 E(ELEC)=-26265.985 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=95.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.710 E(kin)=32.377 temperature=1.815 | | Etotal =97.712 grad(E)=0.271 E(BOND)=19.292 E(ANGL)=25.538 | | E(DIHE)=7.195 E(IMPR)=9.165 E(VDW )=45.114 E(ELEC)=97.871 | | E(HARM)=0.000 E(CDIH)=1.519 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : -0.02014 -0.01654 0.00326 ang. mom. [amu A/ps] : -77433.53444 -23524.21227 -7495.55056 kin. ener. [Kcal/mol] : 0.24662 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17861.609 E(kin)=1793.999 temperature=100.594 | | Etotal =-19655.608 grad(E)=17.868 E(BOND)=1225.748 E(ANGL)=733.341 | | E(DIHE)=2833.348 E(IMPR)=160.475 E(VDW )=1612.725 E(ELEC)=-26332.953 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=101.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18382.379 E(kin)=1811.278 temperature=101.563 | | Etotal =-20193.657 grad(E)=15.972 E(BOND)=1123.436 E(ANGL)=610.156 | | E(DIHE)=2837.529 E(IMPR)=135.781 E(VDW )=1626.939 E(ELEC)=-26630.527 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=95.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18179.236 E(kin)=1846.944 temperature=103.563 | | Etotal =-20026.180 grad(E)=16.458 E(BOND)=1151.415 E(ANGL)=641.327 | | E(DIHE)=2831.943 E(IMPR)=143.131 E(VDW )=1589.574 E(ELEC)=-26488.770 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=96.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.682 E(kin)=30.673 temperature=1.720 | | Etotal =133.260 grad(E)=0.380 E(BOND)=24.189 E(ANGL)=25.093 | | E(DIHE)=4.377 E(IMPR)=5.643 E(VDW )=12.099 E(ELEC)=92.042 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=3.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18433.155 E(kin)=1787.621 temperature=100.236 | | Etotal =-20220.776 grad(E)=15.861 E(BOND)=1139.772 E(ANGL)=592.392 | | E(DIHE)=2844.365 E(IMPR)=138.947 E(VDW )=1746.735 E(ELEC)=-26780.768 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=90.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18406.627 E(kin)=1788.750 temperature=100.300 | | Etotal =-20195.377 grad(E)=15.964 E(BOND)=1135.532 E(ANGL)=616.776 | | E(DIHE)=2841.415 E(IMPR)=138.808 E(VDW )=1720.167 E(ELEC)=-26745.696 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=89.835 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.996 E(kin)=13.639 temperature=0.765 | | Etotal =19.807 grad(E)=0.131 E(BOND)=13.207 E(ANGL)=12.637 | | E(DIHE)=3.573 E(IMPR)=4.573 E(VDW )=28.293 E(ELEC)=36.757 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=3.853 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18292.932 E(kin)=1817.847 temperature=101.931 | | Etotal =-20110.779 grad(E)=16.211 E(BOND)=1143.473 E(ANGL)=629.051 | | E(DIHE)=2836.679 E(IMPR)=140.970 E(VDW )=1654.871 E(ELEC)=-26617.233 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=93.327 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.057 E(kin)=37.551 temperature=2.106 | | Etotal =127.405 grad(E)=0.377 E(BOND)=21.044 E(ANGL)=23.353 | | E(DIHE)=6.196 E(IMPR)=5.572 E(VDW )=68.826 E(ELEC)=146.336 | | E(HARM)=0.000 E(CDIH)=1.287 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 | ------------------------------------------------------------------------------- NBONDS: found 811342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18436.645 E(kin)=1807.516 temperature=101.352 | | Etotal =-20244.161 grad(E)=15.665 E(BOND)=1141.108 E(ANGL)=619.887 | | E(DIHE)=2828.059 E(IMPR)=135.720 E(VDW )=1726.495 E(ELEC)=-26800.273 | | E(HARM)=0.000 E(CDIH)=8.391 E(NCS )=0.000 E(NOE )=96.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18444.550 E(kin)=1784.097 temperature=100.039 | | Etotal =-20228.647 grad(E)=15.876 E(BOND)=1137.048 E(ANGL)=612.204 | | E(DIHE)=2837.941 E(IMPR)=136.543 E(VDW )=1771.500 E(ELEC)=-26823.523 | | E(HARM)=0.000 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=92.009 | | 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)=8.466 E(kin)=13.773 temperature=0.772 | | Etotal =15.262 grad(E)=0.168 E(BOND)=13.665 E(ANGL)=9.205 | | E(DIHE)=4.740 E(IMPR)=6.529 E(VDW )=15.801 E(ELEC)=27.096 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=3.801 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18343.471 E(kin)=1806.597 temperature=101.300 | | Etotal =-20150.068 grad(E)=16.099 E(BOND)=1141.332 E(ANGL)=623.435 | | E(DIHE)=2837.099 E(IMPR)=139.494 E(VDW )=1693.747 E(ELEC)=-26685.996 | | E(HARM)=0.000 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=92.887 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.319 E(kin)=35.446 temperature=1.988 | | Etotal =118.264 grad(E)=0.359 E(BOND)=19.148 E(ANGL)=21.328 | | E(DIHE)=5.783 E(IMPR)=6.266 E(VDW )=79.146 E(ELEC)=154.847 | | E(HARM)=0.000 E(CDIH)=1.195 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 813457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18417.499 E(kin)=1775.468 temperature=99.555 | | Etotal =-20192.967 grad(E)=16.155 E(BOND)=1142.033 E(ANGL)=640.848 | | E(DIHE)=2836.660 E(IMPR)=140.804 E(VDW )=1679.371 E(ELEC)=-26731.435 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=90.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18431.917 E(kin)=1781.140 temperature=99.873 | | Etotal =-20213.057 grad(E)=15.901 E(BOND)=1135.163 E(ANGL)=623.576 | | E(DIHE)=2830.587 E(IMPR)=139.697 E(VDW )=1656.593 E(ELEC)=-26698.361 | | E(HARM)=0.000 E(CDIH)=6.961 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.068 E(kin)=11.714 temperature=0.657 | | Etotal =15.533 grad(E)=0.144 E(BOND)=11.370 E(ANGL)=12.572 | | E(DIHE)=5.165 E(IMPR)=4.040 E(VDW )=29.327 E(ELEC)=39.163 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=3.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18365.583 E(kin)=1800.233 temperature=100.944 | | Etotal =-20165.815 grad(E)=16.050 E(BOND)=1139.789 E(ANGL)=623.471 | | E(DIHE)=2835.471 E(IMPR)=139.545 E(VDW )=1684.458 E(ELEC)=-26689.087 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=92.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.130 E(kin)=33.138 temperature=1.858 | | Etotal =106.274 grad(E)=0.331 E(BOND)=17.733 E(ANGL)=19.511 | | E(DIHE)=6.301 E(IMPR)=5.791 E(VDW )=71.916 E(ELEC)=135.630 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=4.420 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : -0.00155 0.01768 -0.00450 ang. mom. [amu A/ps] : 94355.43417 28291.19622 78592.01541 kin. ener. [Kcal/mol] : 0.11982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18859.122 E(kin)=1333.845 temperature=74.792 | | Etotal =-20192.967 grad(E)=16.155 E(BOND)=1142.033 E(ANGL)=640.848 | | E(DIHE)=2836.660 E(IMPR)=140.804 E(VDW )=1679.371 E(ELEC)=-26731.435 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=90.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19365.339 E(kin)=1347.699 temperature=75.569 | | Etotal =-20713.038 grad(E)=13.949 E(BOND)=1023.887 E(ANGL)=530.671 | | E(DIHE)=2824.431 E(IMPR)=111.874 E(VDW )=1682.414 E(ELEC)=-26988.917 | | E(HARM)=0.000 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=93.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19173.962 E(kin)=1399.234 temperature=78.459 | | Etotal =-20573.197 grad(E)=14.269 E(BOND)=1042.176 E(ANGL)=550.322 | | E(DIHE)=2830.328 E(IMPR)=121.923 E(VDW )=1625.867 E(ELEC)=-26843.795 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=92.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.568 E(kin)=35.077 temperature=1.967 | | Etotal =133.051 grad(E)=0.533 E(BOND)=21.916 E(ANGL)=27.520 | | E(DIHE)=4.564 E(IMPR)=6.208 E(VDW )=30.597 E(ELEC)=81.337 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19408.786 E(kin)=1342.420 temperature=75.273 | | Etotal =-20751.206 grad(E)=13.685 E(BOND)=1033.424 E(ANGL)=503.600 | | E(DIHE)=2832.526 E(IMPR)=119.164 E(VDW )=1808.805 E(ELEC)=-27148.691 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=91.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19393.350 E(kin)=1342.332 temperature=75.268 | | Etotal =-20735.682 grad(E)=13.750 E(BOND)=1026.474 E(ANGL)=514.814 | | E(DIHE)=2830.142 E(IMPR)=117.671 E(VDW )=1779.643 E(ELEC)=-27102.321 | | E(HARM)=0.000 E(CDIH)=6.772 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)=9.970 E(kin)=12.265 temperature=0.688 | | Etotal =14.676 grad(E)=0.211 E(BOND)=16.553 E(ANGL)=10.606 | | E(DIHE)=2.704 E(IMPR)=2.872 E(VDW )=39.550 E(ELEC)=52.393 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19283.656 E(kin)=1370.783 temperature=76.863 | | Etotal =-20654.439 grad(E)=14.010 E(BOND)=1034.325 E(ANGL)=532.568 | | E(DIHE)=2830.235 E(IMPR)=119.797 E(VDW )=1702.755 E(ELEC)=-26973.058 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=91.977 | | 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)=156.010 E(kin)=38.728 temperature=2.172 | | Etotal =124.737 grad(E)=0.481 E(BOND)=20.948 E(ANGL)=27.389 | | E(DIHE)=3.752 E(IMPR)=5.283 E(VDW )=84.628 E(ELEC)=146.251 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19428.473 E(kin)=1351.284 temperature=75.770 | | Etotal =-20779.757 grad(E)=13.676 E(BOND)=996.551 E(ANGL)=514.642 | | E(DIHE)=2832.088 E(IMPR)=126.096 E(VDW )=1808.778 E(ELEC)=-27153.487 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=89.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19419.814 E(kin)=1340.307 temperature=75.154 | | Etotal =-20760.121 grad(E)=13.687 E(BOND)=1021.412 E(ANGL)=520.061 | | E(DIHE)=2829.961 E(IMPR)=116.153 E(VDW )=1823.018 E(ELEC)=-27169.938 | | E(HARM)=0.000 E(CDIH)=6.915 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 50 steps ----------------------- | E(kin)+E(total)=5.037 E(kin)=9.558 temperature=0.536 | | Etotal =10.085 grad(E)=0.091 E(BOND)=16.846 E(ANGL)=6.395 | | E(DIHE)=1.616 E(IMPR)=5.065 E(VDW )=11.140 E(ELEC)=20.161 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=3.124 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19329.042 E(kin)=1360.624 temperature=76.294 | | Etotal =-20689.666 grad(E)=13.902 E(BOND)=1030.021 E(ANGL)=528.399 | | E(DIHE)=2830.143 E(IMPR)=118.582 E(VDW )=1742.843 E(ELEC)=-27038.685 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=92.083 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.669 E(kin)=35.168 temperature=1.972 | | Etotal =113.528 grad(E)=0.425 E(BOND)=20.596 E(ANGL)=23.420 | | E(DIHE)=3.205 E(IMPR)=5.487 E(VDW )=89.610 E(ELEC)=151.686 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=2.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19385.150 E(kin)=1312.286 temperature=73.583 | | Etotal =-20697.437 grad(E)=14.043 E(BOND)=1024.541 E(ANGL)=543.651 | | E(DIHE)=2824.409 E(IMPR)=124.725 E(VDW )=1787.963 E(ELEC)=-27103.209 | | E(HARM)=0.000 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=91.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19417.304 E(kin)=1331.536 temperature=74.663 | | Etotal =-20748.839 grad(E)=13.685 E(BOND)=1024.138 E(ANGL)=517.384 | | E(DIHE)=2829.046 E(IMPR)=122.636 E(VDW )=1780.103 E(ELEC)=-27120.604 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=90.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.421 E(kin)=8.366 temperature=0.469 | | Etotal =18.872 grad(E)=0.114 E(BOND)=16.979 E(ANGL)=9.095 | | E(DIHE)=4.496 E(IMPR)=3.764 E(VDW )=11.298 E(ELEC)=20.442 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=2.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19351.107 E(kin)=1353.352 temperature=75.886 | | Etotal =-20704.460 grad(E)=13.848 E(BOND)=1028.550 E(ANGL)=525.645 | | E(DIHE)=2829.869 E(IMPR)=119.596 E(VDW )=1752.158 E(ELEC)=-27059.165 | | E(HARM)=0.000 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=91.810 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.505 E(kin)=33.222 temperature=1.863 | | Etotal =102.040 grad(E)=0.384 E(BOND)=19.917 E(ANGL)=21.326 | | E(DIHE)=3.603 E(IMPR)=5.404 E(VDW )=79.465 E(ELEC)=136.453 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=2.885 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.01070 0.01842 0.02208 ang. mom. [amu A/ps] : -56265.23653 -6643.00531 -15414.23496 kin. ener. [Kcal/mol] : 0.33649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19797.572 E(kin)=899.864 temperature=50.458 | | Etotal =-20697.437 grad(E)=14.043 E(BOND)=1024.541 E(ANGL)=543.651 | | E(DIHE)=2824.409 E(IMPR)=124.725 E(VDW )=1787.963 E(ELEC)=-27103.209 | | E(HARM)=0.000 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=91.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20318.492 E(kin)=915.888 temperature=51.356 | | Etotal =-21234.380 grad(E)=11.240 E(BOND)=904.166 E(ANGL)=420.824 | | E(DIHE)=2828.956 E(IMPR)=96.431 E(VDW )=1798.397 E(ELEC)=-27377.468 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=88.181 | | 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)=-20129.652 E(kin)=955.080 temperature=53.554 | | Etotal =-21084.732 grad(E)=11.842 E(BOND)=936.741 E(ANGL)=444.740 | | E(DIHE)=2824.144 E(IMPR)=105.383 E(VDW )=1767.818 E(ELEC)=-27259.491 | | E(HARM)=0.000 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=88.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.861 E(kin)=35.868 temperature=2.011 | | Etotal =130.456 grad(E)=0.586 E(BOND)=19.158 E(ANGL)=27.089 | | E(DIHE)=1.924 E(IMPR)=5.680 E(VDW )=14.260 E(ELEC)=82.826 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=2.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20368.492 E(kin)=896.663 temperature=50.278 | | Etotal =-21265.155 grad(E)=11.106 E(BOND)=921.042 E(ANGL)=405.456 | | E(DIHE)=2828.285 E(IMPR)=94.797 E(VDW )=1874.916 E(ELEC)=-27490.089 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=93.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20348.954 E(kin)=897.225 temperature=50.310 | | Etotal =-21246.180 grad(E)=11.203 E(BOND)=916.217 E(ANGL)=422.197 | | E(DIHE)=2824.591 E(IMPR)=94.912 E(VDW )=1866.109 E(ELEC)=-27466.233 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=89.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.548 E(kin)=10.684 temperature=0.599 | | Etotal =16.192 grad(E)=0.218 E(BOND)=7.884 E(ANGL)=8.186 | | E(DIHE)=2.116 E(IMPR)=3.654 E(VDW )=21.884 E(ELEC)=33.142 | | E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=3.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20239.303 E(kin)=926.153 temperature=51.932 | | Etotal =-21165.456 grad(E)=11.523 E(BOND)=926.479 E(ANGL)=433.469 | | E(DIHE)=2824.367 E(IMPR)=100.148 E(VDW )=1816.963 E(ELEC)=-27362.862 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=89.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.269 E(kin)=39.206 temperature=2.198 | | Etotal =123.113 grad(E)=0.546 E(BOND)=17.886 E(ANGL)=22.966 | | E(DIHE)=2.035 E(IMPR)=7.087 E(VDW )=52.501 E(ELEC)=121.098 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=3.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20380.532 E(kin)=907.184 temperature=50.868 | | Etotal =-21287.716 grad(E)=10.915 E(BOND)=901.286 E(ANGL)=420.027 | | E(DIHE)=2824.359 E(IMPR)=89.917 E(VDW )=1788.533 E(ELEC)=-27406.434 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=87.747 | | 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)=-20383.329 E(kin)=893.343 temperature=50.092 | | Etotal =-21276.671 grad(E)=11.100 E(BOND)=911.079 E(ANGL)=413.785 | | E(DIHE)=2827.576 E(IMPR)=94.743 E(VDW )=1847.624 E(ELEC)=-27467.939 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=90.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.258 E(kin)=8.947 temperature=0.502 | | Etotal =8.454 grad(E)=0.130 E(BOND)=7.179 E(ANGL)=6.789 | | E(DIHE)=1.615 E(IMPR)=2.243 E(VDW )=26.461 E(ELEC)=30.560 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=2.383 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20287.312 E(kin)=915.216 temperature=51.318 | | Etotal =-21202.528 grad(E)=11.382 E(BOND)=921.346 E(ANGL)=426.907 | | E(DIHE)=2825.437 E(IMPR)=98.346 E(VDW )=1827.184 E(ELEC)=-27397.888 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=89.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.285 E(kin)=35.926 temperature=2.014 | | Etotal =113.477 grad(E)=0.494 E(BOND)=16.827 E(ANGL)=21.286 | | E(DIHE)=2.433 E(IMPR)=6.454 E(VDW )=47.748 E(ELEC)=111.988 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=2.894 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 819101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20343.699 E(kin)=878.290 temperature=49.248 | | Etotal =-21221.989 grad(E)=11.363 E(BOND)=916.432 E(ANGL)=429.808 | | E(DIHE)=2826.766 E(IMPR)=93.686 E(VDW )=1783.694 E(ELEC)=-27368.398 | | E(HARM)=0.000 E(CDIH)=7.706 E(NCS )=0.000 E(NOE )=88.318 | | 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)=-20369.111 E(kin)=886.764 temperature=49.723 | | Etotal =-21255.875 grad(E)=11.155 E(BOND)=910.875 E(ANGL)=423.980 | | E(DIHE)=2826.069 E(IMPR)=93.825 E(VDW )=1763.816 E(ELEC)=-27371.065 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=89.728 | | 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)=10.952 E(kin)=5.200 temperature=0.292 | | Etotal =14.390 grad(E)=0.087 E(BOND)=7.865 E(ANGL)=4.868 | | E(DIHE)=2.037 E(IMPR)=3.411 E(VDW )=11.860 E(ELEC)=13.403 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.833 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20307.762 E(kin)=908.103 temperature=50.920 | | Etotal =-21215.865 grad(E)=11.325 E(BOND)=918.728 E(ANGL)=426.176 | | E(DIHE)=2825.595 E(IMPR)=97.216 E(VDW )=1811.342 E(ELEC)=-27391.182 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=89.535 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.826 E(kin)=33.564 temperature=1.882 | | Etotal =101.208 grad(E)=0.441 E(BOND)=15.760 E(ANGL)=18.637 | | E(DIHE)=2.356 E(IMPR)=6.163 E(VDW )=49.980 E(ELEC)=97.907 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=2.671 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00060 -0.00706 0.00673 ang. mom. [amu A/ps] : -1059.97588 -32433.83593 19138.77759 kin. ener. [Kcal/mol] : 0.03414 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20780.187 E(kin)=441.801 temperature=24.773 | | Etotal =-21221.989 grad(E)=11.363 E(BOND)=916.432 E(ANGL)=429.808 | | E(DIHE)=2826.766 E(IMPR)=93.686 E(VDW )=1783.694 E(ELEC)=-27368.398 | | E(HARM)=0.000 E(CDIH)=7.706 E(NCS )=0.000 E(NOE )=88.318 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21265.124 E(kin)=469.587 temperature=26.331 | | Etotal =-21734.710 grad(E)=7.767 E(BOND)=803.462 E(ANGL)=330.641 | | E(DIHE)=2815.421 E(IMPR)=73.941 E(VDW )=1814.990 E(ELEC)=-27669.983 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=90.313 | | 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)=-21089.537 E(kin)=505.111 temperature=28.323 | | Etotal =-21594.648 grad(E)=8.595 E(BOND)=824.574 E(ANGL)=350.270 | | E(DIHE)=2821.021 E(IMPR)=79.920 E(VDW )=1754.814 E(ELEC)=-27519.010 | | E(HARM)=0.000 E(CDIH)=6.369 E(NCS )=0.000 E(NOE )=87.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.724 E(kin)=33.794 temperature=1.895 | | Etotal =122.021 grad(E)=0.725 E(BOND)=18.544 E(ANGL)=20.773 | | E(DIHE)=4.099 E(IMPR)=3.045 E(VDW )=25.734 E(ELEC)=86.597 | | E(HARM)=0.000 E(CDIH)=0.373 E(NCS )=0.000 E(NOE )=1.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21321.683 E(kin)=449.534 temperature=25.207 | | Etotal =-21771.217 grad(E)=7.462 E(BOND)=815.533 E(ANGL)=307.655 | | E(DIHE)=2821.099 E(IMPR)=71.887 E(VDW )=1944.832 E(ELEC)=-27828.218 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=89.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21302.715 E(kin)=452.115 temperature=25.351 | | Etotal =-21754.830 grad(E)=7.739 E(BOND)=810.871 E(ANGL)=322.728 | | E(DIHE)=2818.342 E(IMPR)=72.893 E(VDW )=1899.451 E(ELEC)=-27774.061 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=88.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.577 E(kin)=9.152 temperature=0.513 | | Etotal =14.951 grad(E)=0.264 E(BOND)=6.409 E(ANGL)=7.689 | | E(DIHE)=1.626 E(IMPR)=2.207 E(VDW )=37.544 E(ELEC)=47.099 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=1.739 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21196.126 E(kin)=478.613 temperature=26.837 | | Etotal =-21674.739 grad(E)=8.167 E(BOND)=817.723 E(ANGL)=336.499 | | E(DIHE)=2819.682 E(IMPR)=76.406 E(VDW )=1827.132 E(ELEC)=-27646.536 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=88.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.140 E(kin)=36.263 temperature=2.033 | | Etotal =118.199 grad(E)=0.693 E(BOND)=15.473 E(ANGL)=20.855 | | E(DIHE)=3.394 E(IMPR)=4.406 E(VDW )=79.157 E(ELEC)=145.332 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=1.693 | | 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 821681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21308.401 E(kin)=449.102 temperature=25.182 | | Etotal =-21757.503 grad(E)=7.656 E(BOND)=809.752 E(ANGL)=322.629 | | E(DIHE)=2816.604 E(IMPR)=73.538 E(VDW )=1903.691 E(ELEC)=-27776.491 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=87.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21316.496 E(kin)=444.389 temperature=24.918 | | Etotal =-21760.885 grad(E)=7.682 E(BOND)=810.866 E(ANGL)=323.482 | | E(DIHE)=2817.997 E(IMPR)=73.009 E(VDW )=1943.929 E(ELEC)=-27822.765 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=86.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.437 E(kin)=5.707 temperature=0.320 | | Etotal =7.568 grad(E)=0.164 E(BOND)=4.090 E(ANGL)=4.471 | | E(DIHE)=1.726 E(IMPR)=1.635 E(VDW )=13.045 E(ELEC)=15.676 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=2.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21236.249 E(kin)=467.205 temperature=26.197 | | Etotal =-21703.454 grad(E)=8.005 E(BOND)=815.437 E(ANGL)=332.160 | | E(DIHE)=2819.120 E(IMPR)=75.274 E(VDW )=1866.064 E(ELEC)=-27705.279 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=87.664 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.109 E(kin)=33.880 temperature=1.900 | | Etotal =104.796 grad(E)=0.618 E(BOND)=13.253 E(ANGL)=18.283 | | E(DIHE)=3.050 E(IMPR)=4.050 E(VDW )=85.237 E(ELEC)=145.136 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=2.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21273.916 E(kin)=433.226 temperature=24.292 | | Etotal =-21707.142 grad(E)=8.067 E(BOND)=820.783 E(ANGL)=338.564 | | E(DIHE)=2814.941 E(IMPR)=80.370 E(VDW )=1874.222 E(ELEC)=-27730.056 | | E(HARM)=0.000 E(CDIH)=6.116 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21299.158 E(kin)=441.447 temperature=24.753 | | Etotal =-21740.605 grad(E)=7.756 E(BOND)=810.309 E(ANGL)=325.252 | | E(DIHE)=2813.191 E(IMPR)=75.920 E(VDW )=1874.765 E(ELEC)=-27733.809 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=87.814 | | 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)=10.970 E(kin)=5.320 temperature=0.298 | | Etotal =14.774 grad(E)=0.139 E(BOND)=3.956 E(ANGL)=5.446 | | E(DIHE)=1.668 E(IMPR)=2.552 E(VDW )=8.080 E(ELEC)=13.394 | | E(HARM)=0.000 E(CDIH)=0.345 E(NCS )=0.000 E(NOE )=1.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21251.976 E(kin)=460.766 temperature=25.836 | | Etotal =-21712.742 grad(E)=7.943 E(BOND)=814.155 E(ANGL)=330.433 | | E(DIHE)=2817.638 E(IMPR)=75.435 E(VDW )=1868.240 E(ELEC)=-27712.412 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=87.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.262 E(kin)=31.502 temperature=1.766 | | Etotal =92.466 grad(E)=0.550 E(BOND)=11.856 E(ANGL)=16.342 | | E(DIHE)=3.777 E(IMPR)=3.742 E(VDW )=74.024 E(ELEC)=126.474 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=1.935 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59895 -0.27242 -16.68335 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21707.142 grad(E)=8.067 E(BOND)=820.783 E(ANGL)=338.564 | | E(DIHE)=2814.941 E(IMPR)=80.370 E(VDW )=1874.222 E(ELEC)=-27730.056 | | E(HARM)=0.000 E(CDIH)=6.116 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21715.092 grad(E)=7.834 E(BOND)=816.911 E(ANGL)=335.076 | | E(DIHE)=2814.924 E(IMPR)=79.772 E(VDW )=1874.186 E(ELEC)=-27729.982 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=87.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21776.116 grad(E)=5.861 E(BOND)=786.264 E(ANGL)=308.791 | | E(DIHE)=2814.803 E(IMPR)=75.452 E(VDW )=1873.942 E(ELEC)=-27729.317 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=87.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21846.226 grad(E)=4.282 E(BOND)=741.177 E(ANGL)=283.845 | | E(DIHE)=2814.809 E(IMPR)=73.350 E(VDW )=1874.010 E(ELEC)=-27727.497 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=87.570 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21869.279 grad(E)=6.459 E(BOND)=719.204 E(ANGL)=274.785 | | E(DIHE)=2814.731 E(IMPR)=85.064 E(VDW )=1872.087 E(ELEC)=-27728.717 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=87.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21873.975 grad(E)=4.407 E(BOND)=723.608 E(ANGL)=276.868 | | E(DIHE)=2814.723 E(IMPR)=72.877 E(VDW )=1872.605 E(ELEC)=-27728.361 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=87.282 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21908.927 grad(E)=2.280 E(BOND)=712.001 E(ANGL)=267.670 | | E(DIHE)=2814.431 E(IMPR)=65.021 E(VDW )=1870.133 E(ELEC)=-27731.317 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=86.893 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21911.443 grad(E)=2.662 E(BOND)=712.220 E(ANGL)=266.371 | | E(DIHE)=2814.366 E(IMPR)=65.628 E(VDW )=1869.362 E(ELEC)=-27732.354 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=86.767 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21924.412 grad(E)=3.000 E(BOND)=709.810 E(ANGL)=262.717 | | E(DIHE)=2814.288 E(IMPR)=65.212 E(VDW )=1867.470 E(ELEC)=-27736.794 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=86.652 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21924.447 grad(E)=2.849 E(BOND)=709.823 E(ANGL)=262.830 | | E(DIHE)=2814.285 E(IMPR)=64.743 E(VDW )=1867.559 E(ELEC)=-27736.574 | | E(HARM)=0.000 E(CDIH)=6.230 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21938.923 grad(E)=2.562 E(BOND)=707.995 E(ANGL)=258.984 | | E(DIHE)=2814.455 E(IMPR)=63.983 E(VDW )=1865.257 E(ELEC)=-27742.530 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=86.604 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21939.110 grad(E)=2.866 E(BOND)=708.134 E(ANGL)=258.712 | | E(DIHE)=2814.485 E(IMPR)=64.920 E(VDW )=1864.982 E(ELEC)=-27743.289 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=86.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21958.006 grad(E)=1.778 E(BOND)=707.910 E(ANGL)=254.659 | | E(DIHE)=2814.407 E(IMPR)=60.846 E(VDW )=1862.342 E(ELEC)=-27751.006 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=86.546 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21959.725 grad(E)=2.213 E(BOND)=709.596 E(ANGL)=254.115 | | E(DIHE)=2814.458 E(IMPR)=62.009 E(VDW )=1861.411 E(ELEC)=-27754.128 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=86.541 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21975.916 grad(E)=1.882 E(BOND)=708.099 E(ANGL)=249.790 | | E(DIHE)=2814.274 E(IMPR)=61.593 E(VDW )=1859.326 E(ELEC)=-27761.436 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=86.388 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21977.731 grad(E)=2.556 E(BOND)=709.662 E(ANGL)=249.027 | | E(DIHE)=2814.238 E(IMPR)=63.304 E(VDW )=1858.526 E(ELEC)=-27764.813 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=86.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21992.406 grad(E)=3.507 E(BOND)=710.890 E(ANGL)=246.509 | | E(DIHE)=2814.210 E(IMPR)=66.207 E(VDW )=1855.837 E(ELEC)=-27778.326 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=86.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21992.930 grad(E)=2.930 E(BOND)=710.192 E(ANGL)=246.527 | | E(DIHE)=2814.203 E(IMPR)=63.929 E(VDW )=1856.176 E(ELEC)=-27776.220 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=86.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22010.660 grad(E)=2.129 E(BOND)=710.167 E(ANGL)=246.771 | | E(DIHE)=2814.031 E(IMPR)=60.575 E(VDW )=1854.283 E(ELEC)=-27789.028 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=86.444 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22011.168 grad(E)=2.487 E(BOND)=711.029 E(ANGL)=247.440 | | E(DIHE)=2814.018 E(IMPR)=61.289 E(VDW )=1854.022 E(ELEC)=-27791.585 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=86.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22023.017 grad(E)=2.798 E(BOND)=711.016 E(ANGL)=247.470 | | E(DIHE)=2813.604 E(IMPR)=61.751 E(VDW )=1852.918 E(ELEC)=-27802.533 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=86.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22023.130 grad(E)=2.540 E(BOND)=710.748 E(ANGL)=247.353 | | E(DIHE)=2813.635 E(IMPR)=60.973 E(VDW )=1852.982 E(ELEC)=-27801.562 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=86.739 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22032.787 grad(E)=2.190 E(BOND)=712.029 E(ANGL)=246.855 | | E(DIHE)=2813.243 E(IMPR)=60.029 E(VDW )=1852.593 E(ELEC)=-27810.301 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=86.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22033.159 grad(E)=1.789 E(BOND)=711.291 E(ANGL)=246.657 | | E(DIHE)=2813.299 E(IMPR)=59.135 E(VDW )=1852.603 E(ELEC)=-27808.892 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=86.923 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22039.572 grad(E)=1.477 E(BOND)=710.068 E(ANGL)=245.208 | | E(DIHE)=2812.892 E(IMPR)=58.355 E(VDW )=1852.627 E(ELEC)=-27811.376 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=86.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22040.159 grad(E)=1.947 E(BOND)=710.019 E(ANGL)=244.857 | | E(DIHE)=2812.741 E(IMPR)=59.309 E(VDW )=1852.680 E(ELEC)=-27812.387 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=86.864 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22047.075 grad(E)=2.097 E(BOND)=708.492 E(ANGL)=243.151 | | E(DIHE)=2812.147 E(IMPR)=60.116 E(VDW )=1852.885 E(ELEC)=-27816.319 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=86.697 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22047.076 grad(E)=2.073 E(BOND)=708.494 E(ANGL)=243.162 | | E(DIHE)=2812.153 E(IMPR)=60.053 E(VDW )=1852.881 E(ELEC)=-27816.274 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=86.698 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22056.542 grad(E)=1.372 E(BOND)=706.802 E(ANGL)=242.460 | | E(DIHE)=2811.779 E(IMPR)=58.697 E(VDW )=1853.073 E(ELEC)=-27821.651 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=86.504 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22058.027 grad(E)=1.803 E(BOND)=706.858 E(ANGL)=242.792 | | E(DIHE)=2811.602 E(IMPR)=59.919 E(VDW )=1853.346 E(ELEC)=-27824.777 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=86.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-22068.266 grad(E)=1.163 E(BOND)=704.863 E(ANGL)=242.895 | | E(DIHE)=2811.157 E(IMPR)=59.177 E(VDW )=1853.928 E(ELEC)=-27832.216 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=86.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22068.867 grad(E)=1.415 E(BOND)=705.289 E(ANGL)=243.446 | | E(DIHE)=2811.041 E(IMPR)=59.783 E(VDW )=1854.215 E(ELEC)=-27834.502 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=86.131 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-22074.304 grad(E)=1.917 E(BOND)=704.225 E(ANGL)=243.725 | | E(DIHE)=2810.823 E(IMPR)=59.627 E(VDW )=1854.310 E(ELEC)=-27838.605 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=85.901 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22074.496 grad(E)=1.603 E(BOND)=704.104 E(ANGL)=243.518 | | E(DIHE)=2810.851 E(IMPR)=59.102 E(VDW )=1854.270 E(ELEC)=-27837.966 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=85.934 | | 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= 0.0002 ----------------------- | Etotal =-22078.128 grad(E)=2.303 E(BOND)=703.509 E(ANGL)=243.374 | | E(DIHE)=2810.736 E(IMPR)=60.034 E(VDW )=1854.414 E(ELEC)=-27841.711 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=85.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-22078.650 grad(E)=1.647 E(BOND)=703.453 E(ANGL)=243.257 | | E(DIHE)=2810.761 E(IMPR)=58.725 E(VDW )=1854.349 E(ELEC)=-27840.733 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=85.833 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22084.744 grad(E)=1.157 E(BOND)=703.149 E(ANGL)=242.690 | | E(DIHE)=2810.672 E(IMPR)=57.640 E(VDW )=1854.532 E(ELEC)=-27844.936 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=85.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22086.442 grad(E)=1.617 E(BOND)=703.905 E(ANGL)=242.908 | | E(DIHE)=2810.621 E(IMPR)=58.379 E(VDW )=1854.833 E(ELEC)=-27848.598 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=85.811 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22089.708 grad(E)=2.902 E(BOND)=707.225 E(ANGL)=243.447 | | E(DIHE)=2810.736 E(IMPR)=62.128 E(VDW )=1855.582 E(ELEC)=-27860.350 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=85.945 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22091.237 grad(E)=1.762 E(BOND)=705.600 E(ANGL)=242.920 | | E(DIHE)=2810.678 E(IMPR)=58.933 E(VDW )=1855.244 E(ELEC)=-27856.117 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=85.890 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22096.794 grad(E)=1.230 E(BOND)=707.852 E(ANGL)=242.445 | | E(DIHE)=2810.783 E(IMPR)=58.762 E(VDW )=1855.983 E(ELEC)=-27864.147 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=85.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22096.939 grad(E)=1.426 E(BOND)=708.497 E(ANGL)=242.502 | | E(DIHE)=2810.808 E(IMPR)=59.228 E(VDW )=1856.151 E(ELEC)=-27865.660 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=86.013 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22101.959 grad(E)=1.027 E(BOND)=708.732 E(ANGL)=241.261 | | E(DIHE)=2810.601 E(IMPR)=59.022 E(VDW )=1856.962 E(ELEC)=-27870.073 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=86.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-22102.681 grad(E)=1.383 E(BOND)=709.435 E(ANGL)=240.916 | | E(DIHE)=2810.513 E(IMPR)=59.912 E(VDW )=1857.478 E(ELEC)=-27872.487 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=86.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-22106.924 grad(E)=1.855 E(BOND)=708.987 E(ANGL)=239.692 | | E(DIHE)=2810.343 E(IMPR)=60.540 E(VDW )=1858.994 E(ELEC)=-27877.065 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=86.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-22107.134 grad(E)=1.505 E(BOND)=708.844 E(ANGL)=239.775 | | E(DIHE)=2810.367 E(IMPR)=59.863 E(VDW )=1858.696 E(ELEC)=-27876.254 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=86.116 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22111.104 grad(E)=1.461 E(BOND)=708.609 E(ANGL)=239.566 | | E(DIHE)=2810.270 E(IMPR)=59.146 E(VDW )=1860.292 E(ELEC)=-27880.523 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=86.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22111.151 grad(E)=1.310 E(BOND)=708.541 E(ANGL)=239.532 | | E(DIHE)=2810.277 E(IMPR)=58.946 E(VDW )=1860.124 E(ELEC)=-27880.108 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=86.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22114.737 grad(E)=1.214 E(BOND)=708.429 E(ANGL)=239.736 | | E(DIHE)=2810.324 E(IMPR)=58.299 E(VDW )=1861.451 E(ELEC)=-27884.405 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=86.032 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22114.857 grad(E)=1.452 E(BOND)=708.550 E(ANGL)=239.878 | | E(DIHE)=2810.338 E(IMPR)=58.553 E(VDW )=1861.759 E(ELEC)=-27885.346 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=86.019 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22118.409 grad(E)=1.318 E(BOND)=708.900 E(ANGL)=240.231 | | E(DIHE)=2810.575 E(IMPR)=57.969 E(VDW )=1863.592 E(ELEC)=-27890.963 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=85.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22118.416 grad(E)=1.263 E(BOND)=708.857 E(ANGL)=240.198 | | E(DIHE)=2810.564 E(IMPR)=57.897 E(VDW )=1863.515 E(ELEC)=-27890.739 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=85.899 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22122.195 grad(E)=0.993 E(BOND)=708.111 E(ANGL)=239.460 | | E(DIHE)=2810.664 E(IMPR)=57.462 E(VDW )=1864.773 E(ELEC)=-27893.903 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=85.790 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22122.940 grad(E)=1.431 E(BOND)=708.103 E(ANGL)=239.296 | | E(DIHE)=2810.751 E(IMPR)=58.054 E(VDW )=1865.696 E(ELEC)=-27896.055 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=85.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22125.196 grad(E)=1.925 E(BOND)=707.480 E(ANGL)=238.595 | | E(DIHE)=2810.772 E(IMPR)=58.791 E(VDW )=1868.090 E(ELEC)=-27900.083 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=85.594 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22125.953 grad(E)=1.190 E(BOND)=707.432 E(ANGL)=238.658 | | E(DIHE)=2810.758 E(IMPR)=57.513 E(VDW )=1867.255 E(ELEC)=-27898.742 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=85.633 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.805 grad(E)=0.749 E(BOND)=706.430 E(ANGL)=238.018 | | E(DIHE)=2810.705 E(IMPR)=56.966 E(VDW )=1868.462 E(ELEC)=-27900.504 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=85.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22129.248 grad(E)=0.962 E(BOND)=706.199 E(ANGL)=237.864 | | E(DIHE)=2810.688 E(IMPR)=57.233 E(VDW )=1869.193 E(ELEC)=-27901.522 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=85.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-22131.950 grad(E)=0.739 E(BOND)=706.184 E(ANGL)=237.760 | | E(DIHE)=2810.569 E(IMPR)=56.899 E(VDW )=1870.702 E(ELEC)=-27905.103 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=85.538 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22132.143 grad(E)=0.938 E(BOND)=706.390 E(ANGL)=237.859 | | E(DIHE)=2810.536 E(IMPR)=57.149 E(VDW )=1871.245 E(ELEC)=-27906.345 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=85.524 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-22134.814 grad(E)=1.350 E(BOND)=707.483 E(ANGL)=238.292 | | E(DIHE)=2810.564 E(IMPR)=57.258 E(VDW )=1873.138 E(ELEC)=-27912.489 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=85.400 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22134.816 grad(E)=1.311 E(BOND)=707.432 E(ANGL)=238.266 | | E(DIHE)=2810.563 E(IMPR)=57.212 E(VDW )=1873.082 E(ELEC)=-27912.312 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=85.403 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22136.981 grad(E)=1.222 E(BOND)=708.628 E(ANGL)=238.618 | | E(DIHE)=2810.658 E(IMPR)=56.931 E(VDW )=1875.084 E(ELEC)=-27917.740 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=85.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22137.062 grad(E)=1.005 E(BOND)=708.366 E(ANGL)=238.512 | | E(DIHE)=2810.640 E(IMPR)=56.684 E(VDW )=1874.754 E(ELEC)=-27916.873 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=85.295 | | 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= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-22139.170 grad(E)=0.701 E(BOND)=707.915 E(ANGL)=237.916 | | E(DIHE)=2810.663 E(IMPR)=56.438 E(VDW )=1875.883 E(ELEC)=-27918.737 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=85.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-22140.349 grad(E)=0.897 E(BOND)=707.968 E(ANGL)=237.509 | | E(DIHE)=2810.711 E(IMPR)=56.706 E(VDW )=1877.642 E(ELEC)=-27921.514 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=85.143 | | 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= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-22142.370 grad(E)=1.349 E(BOND)=708.407 E(ANGL)=237.365 | | E(DIHE)=2810.679 E(IMPR)=57.313 E(VDW )=1880.282 E(ELEC)=-27926.972 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=85.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-22142.482 grad(E)=1.085 E(BOND)=708.207 E(ANGL)=237.327 | | E(DIHE)=2810.682 E(IMPR)=56.915 E(VDW )=1879.778 E(ELEC)=-27925.958 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=85.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22144.391 grad(E)=1.056 E(BOND)=709.086 E(ANGL)=237.795 | | E(DIHE)=2810.681 E(IMPR)=56.691 E(VDW )=1882.122 E(ELEC)=-27931.319 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=84.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22144.412 grad(E)=0.951 E(BOND)=708.961 E(ANGL)=237.722 | | E(DIHE)=2810.680 E(IMPR)=56.589 E(VDW )=1881.895 E(ELEC)=-27930.811 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=84.988 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22146.461 grad(E)=0.677 E(BOND)=709.013 E(ANGL)=237.841 | | E(DIHE)=2810.864 E(IMPR)=56.063 E(VDW )=1883.768 E(ELEC)=-27934.561 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=84.985 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22146.810 grad(E)=0.924 E(BOND)=709.278 E(ANGL)=238.064 | | E(DIHE)=2810.986 E(IMPR)=56.224 E(VDW )=1884.955 E(ELEC)=-27936.873 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=84.986 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22148.672 grad(E)=1.281 E(BOND)=708.692 E(ANGL)=237.881 | | E(DIHE)=2811.123 E(IMPR)=56.522 E(VDW )=1888.017 E(ELEC)=-27941.464 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=85.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22148.733 grad(E)=1.079 E(BOND)=708.705 E(ANGL)=237.856 | | E(DIHE)=2811.101 E(IMPR)=56.279 E(VDW )=1887.546 E(ELEC)=-27940.772 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=85.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22150.364 grad(E)=0.991 E(BOND)=708.124 E(ANGL)=237.625 | | E(DIHE)=2811.038 E(IMPR)=56.272 E(VDW )=1890.106 E(ELEC)=-27944.118 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=85.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22150.403 grad(E)=0.848 E(BOND)=708.155 E(ANGL)=237.624 | | E(DIHE)=2811.045 E(IMPR)=56.106 E(VDW )=1889.762 E(ELEC)=-27943.678 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=85.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22151.997 grad(E)=0.603 E(BOND)=707.541 E(ANGL)=237.243 | | E(DIHE)=2810.935 E(IMPR)=55.871 E(VDW )=1891.179 E(ELEC)=-27945.432 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=85.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-22152.667 grad(E)=0.851 E(BOND)=707.227 E(ANGL)=237.039 | | E(DIHE)=2810.816 E(IMPR)=56.074 E(VDW )=1892.909 E(ELEC)=-27947.517 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=85.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22153.464 grad(E)=1.557 E(BOND)=707.585 E(ANGL)=237.139 | | E(DIHE)=2810.874 E(IMPR)=57.210 E(VDW )=1896.201 E(ELEC)=-27953.520 | | E(HARM)=0.000 E(CDIH)=5.534 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-22154.040 grad(E)=0.883 E(BOND)=707.296 E(ANGL)=237.002 | | E(DIHE)=2810.847 E(IMPR)=56.150 E(VDW )=1894.887 E(ELEC)=-27951.163 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=85.408 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22155.623 grad(E)=0.651 E(BOND)=707.791 E(ANGL)=237.384 | | E(DIHE)=2810.872 E(IMPR)=55.883 E(VDW )=1896.921 E(ELEC)=-27955.563 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=85.595 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22155.660 grad(E)=0.751 E(BOND)=707.949 E(ANGL)=237.498 | | E(DIHE)=2810.879 E(IMPR)=55.956 E(VDW )=1897.293 E(ELEC)=-27956.352 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=85.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22156.967 grad(E)=0.769 E(BOND)=708.094 E(ANGL)=237.420 | | E(DIHE)=2810.760 E(IMPR)=56.012 E(VDW )=1898.998 E(ELEC)=-27959.460 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=85.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22156.985 grad(E)=0.863 E(BOND)=708.144 E(ANGL)=237.429 | | E(DIHE)=2810.746 E(IMPR)=56.115 E(VDW )=1899.223 E(ELEC)=-27959.863 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=85.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22158.502 grad(E)=0.703 E(BOND)=708.213 E(ANGL)=237.058 | | E(DIHE)=2810.721 E(IMPR)=55.884 E(VDW )=1901.134 E(ELEC)=-27962.817 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=85.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22158.535 grad(E)=0.810 E(BOND)=708.281 E(ANGL)=237.029 | | E(DIHE)=2810.719 E(IMPR)=55.968 E(VDW )=1901.465 E(ELEC)=-27963.317 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=85.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22160.128 grad(E)=0.761 E(BOND)=708.438 E(ANGL)=236.415 | | E(DIHE)=2810.852 E(IMPR)=55.784 E(VDW )=1903.573 E(ELEC)=-27966.563 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=85.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22160.175 grad(E)=0.901 E(BOND)=708.533 E(ANGL)=236.330 | | E(DIHE)=2810.882 E(IMPR)=55.905 E(VDW )=1904.010 E(ELEC)=-27967.222 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=85.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22161.226 grad(E)=1.164 E(BOND)=709.471 E(ANGL)=236.116 | | E(DIHE)=2811.021 E(IMPR)=56.280 E(VDW )=1906.661 E(ELEC)=-27972.160 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=85.837 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-22161.382 grad(E)=0.822 E(BOND)=709.151 E(ANGL)=236.125 | | E(DIHE)=2810.983 E(IMPR)=55.883 E(VDW )=1905.951 E(ELEC)=-27970.857 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=85.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22162.731 grad(E)=0.537 E(BOND)=709.856 E(ANGL)=236.381 | | E(DIHE)=2810.983 E(IMPR)=55.630 E(VDW )=1907.596 E(ELEC)=-27974.491 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=85.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-22162.911 grad(E)=0.695 E(BOND)=710.360 E(ANGL)=236.603 | | E(DIHE)=2810.990 E(IMPR)=55.771 E(VDW )=1908.471 E(ELEC)=-27976.389 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=85.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-22164.412 grad(E)=0.496 E(BOND)=710.588 E(ANGL)=236.774 | | E(DIHE)=2810.910 E(IMPR)=55.604 E(VDW )=1910.264 E(ELEC)=-27979.709 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=85.667 | | 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= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-22164.655 grad(E)=0.674 E(BOND)=710.958 E(ANGL)=237.016 | | E(DIHE)=2810.869 E(IMPR)=55.739 E(VDW )=1911.355 E(ELEC)=-27981.684 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=85.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-22165.841 grad(E)=1.153 E(BOND)=710.436 E(ANGL)=236.763 | | E(DIHE)=2810.922 E(IMPR)=55.929 E(VDW )=1914.012 E(ELEC)=-27984.786 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=85.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-22165.939 grad(E)=0.891 E(BOND)=710.467 E(ANGL)=236.765 | | E(DIHE)=2810.909 E(IMPR)=55.683 E(VDW )=1913.426 E(ELEC)=-27984.114 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=85.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22167.123 grad(E)=0.780 E(BOND)=710.081 E(ANGL)=236.503 | | E(DIHE)=2810.992 E(IMPR)=55.476 E(VDW )=1915.610 E(ELEC)=-27986.564 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=85.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22167.130 grad(E)=0.720 E(BOND)=710.090 E(ANGL)=236.510 | | E(DIHE)=2810.986 E(IMPR)=55.432 E(VDW )=1915.448 E(ELEC)=-27986.385 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=85.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22168.316 grad(E)=0.529 E(BOND)=709.908 E(ANGL)=236.424 | | E(DIHE)=2810.961 E(IMPR)=55.309 E(VDW )=1916.956 E(ELEC)=-27988.602 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=85.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-22168.769 grad(E)=0.779 E(BOND)=709.960 E(ANGL)=236.502 | | E(DIHE)=2810.940 E(IMPR)=55.555 E(VDW )=1918.653 E(ELEC)=-27991.048 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=85.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-22169.175 grad(E)=1.475 E(BOND)=710.609 E(ANGL)=236.924 | | E(DIHE)=2810.944 E(IMPR)=56.380 E(VDW )=1921.870 E(ELEC)=-27996.561 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=85.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-22169.704 grad(E)=0.773 E(BOND)=710.218 E(ANGL)=236.674 | | E(DIHE)=2810.939 E(IMPR)=55.526 E(VDW )=1920.476 E(ELEC)=-27994.198 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=85.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22170.850 grad(E)=0.513 E(BOND)=710.416 E(ANGL)=236.639 | | E(DIHE)=2811.017 E(IMPR)=55.291 E(VDW )=1922.281 E(ELEC)=-27997.175 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=85.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-22170.923 grad(E)=0.632 E(BOND)=710.564 E(ANGL)=236.676 | | E(DIHE)=2811.046 E(IMPR)=55.368 E(VDW )=1922.877 E(ELEC)=-27998.143 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=85.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22172.030 grad(E)=0.474 E(BOND)=710.203 E(ANGL)=236.306 | | E(DIHE)=2811.151 E(IMPR)=55.203 E(VDW )=1924.444 E(ELEC)=-27999.958 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=85.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-22172.190 grad(E)=0.647 E(BOND)=710.131 E(ANGL)=236.190 | | E(DIHE)=2811.214 E(IMPR)=55.323 E(VDW )=1925.318 E(ELEC)=-28000.952 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=85.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-22173.115 grad(E)=1.005 E(BOND)=710.041 E(ANGL)=236.177 | | E(DIHE)=2811.361 E(IMPR)=55.464 E(VDW )=1927.784 E(ELEC)=-28004.405 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=85.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-22173.187 grad(E)=0.780 E(BOND)=710.004 E(ANGL)=236.140 | | E(DIHE)=2811.328 E(IMPR)=55.272 E(VDW )=1927.256 E(ELEC)=-28003.675 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=85.150 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22174.225 grad(E)=0.611 E(BOND)=710.432 E(ANGL)=236.282 | | E(DIHE)=2811.439 E(IMPR)=55.094 E(VDW )=1929.240 E(ELEC)=-28007.184 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=85.142 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22174.226 grad(E)=0.636 E(BOND)=710.459 E(ANGL)=236.294 | | E(DIHE)=2811.444 E(IMPR)=55.110 E(VDW )=1929.322 E(ELEC)=-28007.328 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=85.142 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22175.199 grad(E)=0.505 E(BOND)=711.017 E(ANGL)=236.362 | | E(DIHE)=2811.430 E(IMPR)=55.123 E(VDW )=1930.629 E(ELEC)=-28010.296 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=85.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-22175.395 grad(E)=0.733 E(BOND)=711.541 E(ANGL)=236.499 | | E(DIHE)=2811.425 E(IMPR)=55.361 E(VDW )=1931.549 E(ELEC)=-28012.355 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=85.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22176.017 grad(E)=1.064 E(BOND)=712.156 E(ANGL)=236.462 | | E(DIHE)=2811.393 E(IMPR)=55.893 E(VDW )=1933.798 E(ELEC)=-28016.366 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=85.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-22176.191 grad(E)=0.686 E(BOND)=711.902 E(ANGL)=236.438 | | E(DIHE)=2811.402 E(IMPR)=55.456 E(VDW )=1933.075 E(ELEC)=-28015.090 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=85.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22177.165 grad(E)=0.485 E(BOND)=711.540 E(ANGL)=236.092 | | E(DIHE)=2811.427 E(IMPR)=55.397 E(VDW )=1934.381 E(ELEC)=-28016.604 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=85.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-22177.347 grad(E)=0.665 E(BOND)=711.427 E(ANGL)=235.952 | | E(DIHE)=2811.448 E(IMPR)=55.577 E(VDW )=1935.252 E(ELEC)=-28017.594 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=85.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-22178.233 grad(E)=0.792 E(BOND)=711.178 E(ANGL)=235.830 | | E(DIHE)=2811.467 E(IMPR)=55.586 E(VDW )=1937.127 E(ELEC)=-28019.986 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=85.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22178.264 grad(E)=0.661 E(BOND)=711.184 E(ANGL)=235.828 | | E(DIHE)=2811.463 E(IMPR)=55.477 E(VDW )=1936.832 E(ELEC)=-28019.615 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=85.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22179.291 grad(E)=0.544 E(BOND)=711.481 E(ANGL)=235.999 | | E(DIHE)=2811.340 E(IMPR)=55.270 E(VDW )=1938.357 E(ELEC)=-28022.305 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=85.115 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22179.309 grad(E)=0.619 E(BOND)=711.566 E(ANGL)=236.047 | | E(DIHE)=2811.322 E(IMPR)=55.308 E(VDW )=1938.595 E(ELEC)=-28022.717 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=85.106 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-22180.410 grad(E)=0.516 E(BOND)=712.024 E(ANGL)=236.456 | | E(DIHE)=2811.269 E(IMPR)=55.091 E(VDW )=1940.143 E(ELEC)=-28025.908 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=85.057 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-22180.455 grad(E)=0.626 E(BOND)=712.200 E(ANGL)=236.597 | | E(DIHE)=2811.258 E(IMPR)=55.151 E(VDW )=1940.536 E(ELEC)=-28026.702 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=85.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-22181.402 grad(E)=0.902 E(BOND)=712.014 E(ANGL)=236.789 | | E(DIHE)=2811.372 E(IMPR)=55.236 E(VDW )=1942.361 E(ELEC)=-28029.652 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=85.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22181.431 grad(E)=0.763 E(BOND)=712.001 E(ANGL)=236.734 | | E(DIHE)=2811.354 E(IMPR)=55.129 E(VDW )=1942.086 E(ELEC)=-28029.215 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=85.068 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22182.193 grad(E)=0.715 E(BOND)=711.625 E(ANGL)=236.594 | | E(DIHE)=2811.385 E(IMPR)=55.102 E(VDW )=1943.662 E(ELEC)=-28031.112 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=85.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22182.232 grad(E)=0.570 E(BOND)=711.659 E(ANGL)=236.599 | | E(DIHE)=2811.378 E(IMPR)=54.992 E(VDW )=1943.375 E(ELEC)=-28030.772 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=85.117 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22182.932 grad(E)=0.414 E(BOND)=711.345 E(ANGL)=236.239 | | E(DIHE)=2811.315 E(IMPR)=54.974 E(VDW )=1944.096 E(ELEC)=-28031.523 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=85.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-22183.257 grad(E)=0.599 E(BOND)=711.142 E(ANGL)=235.900 | | E(DIHE)=2811.239 E(IMPR)=55.158 E(VDW )=1945.040 E(ELEC)=-28032.484 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=85.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-22183.514 grad(E)=1.201 E(BOND)=711.403 E(ANGL)=235.784 | | E(DIHE)=2811.322 E(IMPR)=55.725 E(VDW )=1946.883 E(ELEC)=-28035.402 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=85.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-22183.843 grad(E)=0.638 E(BOND)=711.228 E(ANGL)=235.792 | | E(DIHE)=2811.285 E(IMPR)=55.161 E(VDW )=1946.087 E(ELEC)=-28034.155 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=85.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22184.662 grad(E)=0.400 E(BOND)=711.614 E(ANGL)=235.914 | | E(DIHE)=2811.394 E(IMPR)=54.975 E(VDW )=1947.114 E(ELEC)=-28036.379 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=85.295 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-22184.816 grad(E)=0.513 E(BOND)=711.998 E(ANGL)=236.082 | | E(DIHE)=2811.468 E(IMPR)=54.997 E(VDW )=1947.801 E(ELEC)=-28037.841 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=85.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-22185.678 grad(E)=0.397 E(BOND)=712.320 E(ANGL)=235.873 | | E(DIHE)=2811.450 E(IMPR)=54.956 E(VDW )=1948.795 E(ELEC)=-28039.872 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=85.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-22185.813 grad(E)=0.552 E(BOND)=712.632 E(ANGL)=235.829 | | E(DIHE)=2811.443 E(IMPR)=55.074 E(VDW )=1949.383 E(ELEC)=-28041.050 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=85.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-22186.298 grad(E)=1.006 E(BOND)=712.797 E(ANGL)=235.108 | | E(DIHE)=2811.444 E(IMPR)=55.506 E(VDW )=1950.874 E(ELEC)=-28043.096 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=85.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-22186.471 grad(E)=0.639 E(BOND)=712.675 E(ANGL)=235.310 | | E(DIHE)=2811.442 E(IMPR)=55.144 E(VDW )=1950.362 E(ELEC)=-28042.405 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=85.515 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22187.158 grad(E)=0.544 E(BOND)=712.665 E(ANGL)=234.921 | | E(DIHE)=2811.469 E(IMPR)=55.107 E(VDW )=1951.325 E(ELEC)=-28043.677 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=85.560 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22187.159 grad(E)=0.568 E(BOND)=712.670 E(ANGL)=234.908 | | E(DIHE)=2811.470 E(IMPR)=55.124 E(VDW )=1951.369 E(ELEC)=-28043.735 | | E(HARM)=0.000 E(CDIH)=5.472 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22187.877 grad(E)=0.436 E(BOND)=712.732 E(ANGL)=234.864 | | E(DIHE)=2811.553 E(IMPR)=55.005 E(VDW )=1952.208 E(ELEC)=-28045.241 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=85.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22187.961 grad(E)=0.583 E(BOND)=712.830 E(ANGL)=234.888 | | E(DIHE)=2811.596 E(IMPR)=55.082 E(VDW )=1952.617 E(ELEC)=-28045.961 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=85.595 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22188.396 grad(E)=0.865 E(BOND)=713.192 E(ANGL)=235.133 | | E(DIHE)=2811.711 E(IMPR)=55.331 E(VDW )=1953.872 E(ELEC)=-28048.654 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=85.631 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-22188.511 grad(E)=0.565 E(BOND)=713.037 E(ANGL)=235.028 | | E(DIHE)=2811.674 E(IMPR)=55.078 E(VDW )=1953.473 E(ELEC)=-28047.809 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=85.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22189.194 grad(E)=0.383 E(BOND)=713.169 E(ANGL)=235.148 | | E(DIHE)=2811.672 E(IMPR)=54.926 E(VDW )=1954.231 E(ELEC)=-28049.412 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=85.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-22189.270 grad(E)=0.495 E(BOND)=713.309 E(ANGL)=235.249 | | E(DIHE)=2811.674 E(IMPR)=54.957 E(VDW )=1954.587 E(ELEC)=-28050.152 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=85.652 | | 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 823773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-22189.933 grad(E)=0.502 E(BOND)=712.821 E(ANGL)=234.798 | | E(DIHE)=2811.672 E(IMPR)=55.053 E(VDW )=1955.529 E(ELEC)=-28050.887 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=85.643 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22189.947 grad(E)=0.580 E(BOND)=712.764 E(ANGL)=234.737 | | E(DIHE)=2811.673 E(IMPR)=55.122 E(VDW )=1955.687 E(ELEC)=-28051.009 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=85.642 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22190.611 grad(E)=0.513 E(BOND)=712.138 E(ANGL)=234.289 | | E(DIHE)=2811.767 E(IMPR)=55.071 E(VDW )=1956.790 E(ELEC)=-28051.653 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=85.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22190.611 grad(E)=0.504 E(BOND)=712.147 E(ANGL)=234.295 | | E(DIHE)=2811.766 E(IMPR)=55.065 E(VDW )=1956.769 E(ELEC)=-28051.641 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=85.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22191.258 grad(E)=0.418 E(BOND)=712.001 E(ANGL)=234.250 | | E(DIHE)=2811.796 E(IMPR)=54.964 E(VDW )=1957.530 E(ELEC)=-28052.721 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=85.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-22191.318 grad(E)=0.552 E(BOND)=711.998 E(ANGL)=234.267 | | E(DIHE)=2811.811 E(IMPR)=55.025 E(VDW )=1957.850 E(ELEC)=-28053.164 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=85.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-22191.699 grad(E)=0.836 E(BOND)=712.438 E(ANGL)=234.585 | | E(DIHE)=2811.743 E(IMPR)=55.180 E(VDW )=1958.901 E(ELEC)=-28055.373 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=85.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-22191.802 grad(E)=0.546 E(BOND)=712.259 E(ANGL)=234.459 | | E(DIHE)=2811.764 E(IMPR)=54.982 E(VDW )=1958.565 E(ELEC)=-28054.678 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=85.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22192.367 grad(E)=0.388 E(BOND)=712.583 E(ANGL)=234.618 | | E(DIHE)=2811.715 E(IMPR)=54.912 E(VDW )=1959.222 E(ELEC)=-28056.212 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=85.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22192.387 grad(E)=0.460 E(BOND)=712.682 E(ANGL)=234.669 | | E(DIHE)=2811.706 E(IMPR)=54.958 E(VDW )=1959.372 E(ELEC)=-28056.555 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=85.423 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22192.946 grad(E)=0.362 E(BOND)=712.565 E(ANGL)=234.479 | | E(DIHE)=2811.722 E(IMPR)=54.798 E(VDW )=1960.002 E(ELEC)=-28057.257 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=85.429 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-22193.028 grad(E)=0.501 E(BOND)=712.573 E(ANGL)=234.418 | | E(DIHE)=2811.733 E(IMPR)=54.807 E(VDW )=1960.361 E(ELEC)=-28057.650 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=85.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-22193.319 grad(E)=0.839 E(BOND)=712.525 E(ANGL)=234.106 | | E(DIHE)=2811.664 E(IMPR)=55.060 E(VDW )=1961.261 E(ELEC)=-28058.697 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=85.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-22193.443 grad(E)=0.513 E(BOND)=712.507 E(ANGL)=234.192 | | E(DIHE)=2811.687 E(IMPR)=54.809 E(VDW )=1960.939 E(ELEC)=-28058.328 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=85.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22194.003 grad(E)=0.326 E(BOND)=712.580 E(ANGL)=234.042 | | E(DIHE)=2811.603 E(IMPR)=54.786 E(VDW )=1961.488 E(ELEC)=-28059.315 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=85.482 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-22194.081 grad(E)=0.417 E(BOND)=712.693 E(ANGL)=234.011 | | E(DIHE)=2811.559 E(IMPR)=54.861 E(VDW )=1961.788 E(ELEC)=-28059.843 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=85.497 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-22194.660 grad(E)=0.333 E(BOND)=712.922 E(ANGL)=234.225 | | E(DIHE)=2811.501 E(IMPR)=54.876 E(VDW )=1962.343 E(ELEC)=-28061.385 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=85.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-22194.757 grad(E)=0.470 E(BOND)=713.153 E(ANGL)=234.414 | | E(DIHE)=2811.467 E(IMPR)=54.974 E(VDW )=1962.688 E(ELEC)=-28062.322 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=85.521 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-22194.908 grad(E)=1.015 E(BOND)=713.406 E(ANGL)=234.785 | | E(DIHE)=2811.327 E(IMPR)=55.296 E(VDW )=1963.436 E(ELEC)=-28064.022 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=85.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22195.138 grad(E)=0.533 E(BOND)=713.251 E(ANGL)=234.593 | | E(DIHE)=2811.387 E(IMPR)=54.942 E(VDW )=1963.104 E(ELEC)=-28063.280 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=85.528 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22195.636 grad(E)=0.344 E(BOND)=713.133 E(ANGL)=234.590 | | E(DIHE)=2811.316 E(IMPR)=54.788 E(VDW )=1963.460 E(ELEC)=-28063.789 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=85.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22195.689 grad(E)=0.435 E(BOND)=713.126 E(ANGL)=234.620 | | E(DIHE)=2811.286 E(IMPR)=54.803 E(VDW )=1963.623 E(ELEC)=-28064.015 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=85.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22196.169 grad(E)=0.360 E(BOND)=712.794 E(ANGL)=234.440 | | E(DIHE)=2811.267 E(IMPR)=54.731 E(VDW )=1963.954 E(ELEC)=-28064.238 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=85.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-22196.219 grad(E)=0.481 E(BOND)=712.690 E(ANGL)=234.385 | | E(DIHE)=2811.260 E(IMPR)=54.785 E(VDW )=1964.106 E(ELEC)=-28064.336 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=85.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-22196.568 grad(E)=0.646 E(BOND)=712.556 E(ANGL)=234.445 | | E(DIHE)=2811.287 E(IMPR)=54.921 E(VDW )=1964.545 E(ELEC)=-28065.220 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=85.567 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-22196.614 grad(E)=0.464 E(BOND)=712.565 E(ANGL)=234.412 | | E(DIHE)=2811.279 E(IMPR)=54.798 E(VDW )=1964.430 E(ELEC)=-28064.995 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=85.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22197.064 grad(E)=0.327 E(BOND)=712.619 E(ANGL)=234.567 | | E(DIHE)=2811.332 E(IMPR)=54.789 E(VDW )=1964.748 E(ELEC)=-28066.020 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=85.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-22197.094 grad(E)=0.404 E(BOND)=712.668 E(ANGL)=234.640 | | E(DIHE)=2811.351 E(IMPR)=54.848 E(VDW )=1964.857 E(ELEC)=-28066.362 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=85.580 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-22197.594 grad(E)=0.313 E(BOND)=712.691 E(ANGL)=234.716 | | E(DIHE)=2811.370 E(IMPR)=54.795 E(VDW )=1965.167 E(ELEC)=-28067.238 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=85.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-22197.666 grad(E)=0.431 E(BOND)=712.771 E(ANGL)=234.801 | | E(DIHE)=2811.382 E(IMPR)=54.846 E(VDW )=1965.343 E(ELEC)=-28067.719 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=85.585 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-22197.837 grad(E)=0.904 E(BOND)=712.592 E(ANGL)=234.607 | | E(DIHE)=2811.420 E(IMPR)=55.001 E(VDW )=1965.795 E(ELEC)=-28068.137 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=85.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-22198.002 grad(E)=0.502 E(BOND)=712.628 E(ANGL)=234.662 | | E(DIHE)=2811.403 E(IMPR)=54.772 E(VDW )=1965.606 E(ELEC)=-28067.966 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=85.568 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22198.425 grad(E)=0.318 E(BOND)=712.478 E(ANGL)=234.432 | | E(DIHE)=2811.427 E(IMPR)=54.548 E(VDW )=1965.868 E(ELEC)=-28068.049 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=85.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22198.455 grad(E)=0.387 E(BOND)=712.459 E(ANGL)=234.372 | | E(DIHE)=2811.437 E(IMPR)=54.528 E(VDW )=1965.962 E(ELEC)=-28068.076 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=85.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22198.845 grad(E)=0.306 E(BOND)=712.666 E(ANGL)=234.374 | | E(DIHE)=2811.422 E(IMPR)=54.403 E(VDW )=1966.093 E(ELEC)=-28068.653 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=85.526 | | 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= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-22198.934 grad(E)=0.448 E(BOND)=712.882 E(ANGL)=234.413 | | E(DIHE)=2811.412 E(IMPR)=54.407 E(VDW )=1966.197 E(ELEC)=-28069.089 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=85.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-22199.193 grad(E)=0.671 E(BOND)=713.561 E(ANGL)=234.761 | | E(DIHE)=2811.349 E(IMPR)=54.414 E(VDW )=1966.385 E(ELEC)=-28070.492 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=85.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-22199.262 grad(E)=0.439 E(BOND)=713.323 E(ANGL)=234.635 | | E(DIHE)=2811.368 E(IMPR)=54.308 E(VDW )=1966.324 E(ELEC)=-28070.052 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=85.508 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22199.655 grad(E)=0.306 E(BOND)=713.629 E(ANGL)=234.761 | | E(DIHE)=2811.304 E(IMPR)=54.285 E(VDW )=1966.412 E(ELEC)=-28070.855 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=85.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-22199.682 grad(E)=0.380 E(BOND)=713.762 E(ANGL)=234.821 | | E(DIHE)=2811.283 E(IMPR)=54.334 E(VDW )=1966.444 E(ELEC)=-28071.127 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=85.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22200.106 grad(E)=0.295 E(BOND)=713.680 E(ANGL)=234.601 | | E(DIHE)=2811.257 E(IMPR)=54.379 E(VDW )=1966.502 E(ELEC)=-28071.265 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=85.423 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22200.165 grad(E)=0.401 E(BOND)=713.690 E(ANGL)=234.517 | | E(DIHE)=2811.244 E(IMPR)=54.476 E(VDW )=1966.536 E(ELEC)=-28071.336 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=85.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-22200.364 grad(E)=0.787 E(BOND)=713.412 E(ANGL)=234.167 | | E(DIHE)=2811.232 E(IMPR)=54.940 E(VDW )=1966.591 E(ELEC)=-28071.340 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=85.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-22200.469 grad(E)=0.475 E(BOND)=713.484 E(ANGL)=234.278 | | E(DIHE)=2811.236 E(IMPR)=54.644 E(VDW )=1966.568 E(ELEC)=-28071.340 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=85.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22200.850 grad(E)=0.314 E(BOND)=713.356 E(ANGL)=234.184 | | E(DIHE)=2811.239 E(IMPR)=54.693 E(VDW )=1966.556 E(ELEC)=-28071.507 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=85.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-22200.876 grad(E)=0.388 E(BOND)=713.340 E(ANGL)=234.169 | | E(DIHE)=2811.240 E(IMPR)=54.763 E(VDW )=1966.554 E(ELEC)=-28071.563 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=85.305 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22201.231 grad(E)=0.331 E(BOND)=713.376 E(ANGL)=234.316 | | E(DIHE)=2811.253 E(IMPR)=54.742 E(VDW )=1966.493 E(ELEC)=-28072.023 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=85.288 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-22201.274 grad(E)=0.451 E(BOND)=713.424 E(ANGL)=234.408 | | E(DIHE)=2811.260 E(IMPR)=54.804 E(VDW )=1966.467 E(ELEC)=-28072.244 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=85.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22201.648 grad(E)=0.379 E(BOND)=713.473 E(ANGL)=234.594 | | E(DIHE)=2811.257 E(IMPR)=54.714 E(VDW )=1966.350 E(ELEC)=-28072.645 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=85.271 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22201.649 grad(E)=0.357 E(BOND)=713.466 E(ANGL)=234.580 | | E(DIHE)=2811.257 E(IMPR)=54.706 E(VDW )=1966.357 E(ELEC)=-28072.622 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=85.271 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22201.988 grad(E)=0.264 E(BOND)=713.168 E(ANGL)=234.416 | | E(DIHE)=2811.283 E(IMPR)=54.622 E(VDW )=1966.217 E(ELEC)=-28072.312 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=85.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-22202.072 grad(E)=0.376 E(BOND)=712.995 E(ANGL)=234.326 | | E(DIHE)=2811.305 E(IMPR)=54.624 E(VDW )=1966.109 E(ELEC)=-28072.061 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-22202.290 grad(E)=0.672 E(BOND)=712.704 E(ANGL)=234.179 | | E(DIHE)=2811.238 E(IMPR)=54.791 E(VDW )=1965.733 E(ELEC)=-28071.616 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=85.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-22202.357 grad(E)=0.437 E(BOND)=712.775 E(ANGL)=234.211 | | E(DIHE)=2811.259 E(IMPR)=54.642 E(VDW )=1965.854 E(ELEC)=-28071.763 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=85.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22202.695 grad(E)=0.311 E(BOND)=712.791 E(ANGL)=234.244 | | E(DIHE)=2811.163 E(IMPR)=54.595 E(VDW )=1965.556 E(ELEC)=-28071.752 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.374 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22202.707 grad(E)=0.368 E(BOND)=712.811 E(ANGL)=234.262 | | E(DIHE)=2811.141 E(IMPR)=54.619 E(VDW )=1965.488 E(ELEC)=-28071.749 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | 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 | ------------------------------------------------------------------------------- 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= 2.794 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.694 E(NOE)= 24.089 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.794 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.694 E(NOE)= 24.089 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.794 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.694 E(NOE)= 24.089 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.423 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.313 E(NOE)= 4.900 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.794 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.694 E(NOE)= 24.089 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.954 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.244 E(NOE)= 2.979 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.866 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.423 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.313 E(NOE)= 4.900 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.296 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.216 E(NOE)= 2.343 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.553 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.203 E(NOE)= 2.055 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.794 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.694 E(NOE)= 24.089 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($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= 2.926 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.126 E(NOE)= 0.798 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.934 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.953 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.153 E(NOE)= 1.167 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.858 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.976 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.954 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.244 E(NOE)= 2.979 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.205 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.421 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.181 E(NOE)= 1.638 ========== spectrum 1 restraint 54 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.500 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.140 E(NOE)= 0.986 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.585 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.135 E(NOE)= 0.905 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.866 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.227 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.423 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.313 E(NOE)= 4.900 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.583 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.133 E(NOE)= 0.884 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.523 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.133 E(NOE)= 0.882 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.176 E(NOE)= 1.548 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.452 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.182 E(NOE)= 1.664 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.719 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.169 E(NOE)= 1.426 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.878 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.118 E(NOE)= 0.695 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.321 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.151 E(NOE)= 1.142 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.821 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.121 E(NOE)= 0.737 ========== spectrum 1 restraint 211 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.376 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.913 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.143 E(NOE)= 1.018 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.205 ========== 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)= 0.721 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.546 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.126 E(NOE)= 0.793 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.464 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 668 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB1 R= 3.819 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.119 E(NOE)= 0.712 ========== 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)= 0.940 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.454 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.154 E(NOE)= 1.186 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.493 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.193 E(NOE)= 1.857 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.172 E(NOE)= 1.476 ========== 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)= 0.658 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.659 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.179 E(NOE)= 1.594 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.360 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.150 E(NOE)= 1.125 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.415 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.175 E(NOE)= 1.528 ========== 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)= 0.574 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.296 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.216 E(NOE)= 2.343 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.578 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.128 E(NOE)= 0.815 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.553 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.203 E(NOE)= 2.055 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.794 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.694 E(NOE)= 24.089 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.243 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.143 E(NOE)= 1.019 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 42 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(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 $RMS_NOE set to 0.341068E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.688 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.688006 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 14 N | 14 CA ) 1.406 1.458 -0.052 0.683 250.000 ( 17 CA | 17 C ) 1.475 1.525 -0.050 0.627 250.000 ( 17 C | 18 N ) 1.260 1.329 -0.069 1.179 250.000 ( 40 N | 40 CA ) 1.388 1.458 -0.070 1.223 250.000 ( 56 CA | 56 CB ) 1.593 1.540 0.053 0.694 250.000 ( 111 N | 111 CA ) 1.408 1.458 -0.050 0.631 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189798E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 N | 9 CA | 9 C ) 105.830 111.140 -5.309 2.147 250.000 ( 31 HN | 31 N | 31 CA ) 113.598 119.237 -5.638 0.484 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.362 109.283 -5.921 0.534 50.000 ( 30 C | 31 N | 31 HN ) 124.288 119.249 5.039 0.387 50.000 ( 38 HN | 38 N | 38 CA ) 112.777 119.237 -6.460 0.636 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.007 108.724 -6.716 0.687 50.000 ( 39 HB | 39 CB | 39 OG1 ) 115.270 108.693 6.577 0.659 50.000 ( 40 HN | 40 N | 40 CA ) 114.079 119.237 -5.157 0.405 50.000 ( 40 CA | 40 CB | 40 HB2 ) 103.239 109.283 -6.044 0.556 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.648 120.002 -5.353 0.436 50.000 ( 74 HN | 74 N | 74 CA ) 113.829 119.237 -5.408 0.445 50.000 ( 80 HN | 80 N | 80 CA ) 113.279 119.237 -5.958 0.541 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.350 109.283 -6.933 0.732 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 117.555 125.505 -7.951 0.963 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.098 125.190 -6.092 0.565 50.000 ( 123 HN | 123 N | 123 CA ) 111.935 119.237 -7.302 0.812 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.102 109.283 -5.181 0.409 50.000 ( 122 C | 123 N | 123 HN ) 125.760 119.249 6.512 0.646 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.045 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04476 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 174.766 180.000 5.234 0.835 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.658 180.000 7.342 1.642 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.948 180.000 5.052 0.777 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.866 180.000 6.134 1.146 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.595 180.000 -6.405 1.250 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.345 180.000 5.655 0.974 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.113 180.000 -5.887 1.056 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.690 180.000 -5.310 0.859 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 170.923 180.000 9.077 2.510 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.251 180.000 -5.749 1.007 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 171.477 180.000 8.523 2.213 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) 174.895 180.000 5.105 0.794 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.155 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15459 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4023 atoms have been selected out of 5983 SELRPN: 4023 atoms have been selected out of 5983 SELRPN: 4023 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5983 SELRPN: 1960 atoms have been selected out of 5983 SELRPN: 1960 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 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 5983 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12069 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22360.105 grad(E)=2.481 E(BOND)=712.811 E(ANGL)=129.389 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1965.488 E(ELEC)=-28071.749 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | 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 823842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4108 ----------------------- | Etotal =1693.635 grad(E)=105.443 E(BOND)=10295.164 E(ANGL)=14707.824 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=2504.018 E(ELEC)=-28717.327 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | 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 823982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-22360.202 grad(E)=2.485 E(BOND)=713.729 E(ANGL)=130.035 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1965.277 E(ELEC)=-28073.199 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22360.371 grad(E)=2.482 E(BOND)=713.684 E(ANGL)=129.806 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1965.024 E(ELEC)=-28072.841 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-22360.501 grad(E)=2.488 E(BOND)=713.717 E(ANGL)=129.421 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1964.548 E(ELEC)=-28072.143 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-22360.979 grad(E)=2.483 E(BOND)=713.484 E(ANGL)=129.212 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1963.796 E(ELEC)=-28071.428 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-22361.247 grad(E)=2.486 E(BOND)=713.415 E(ANGL)=128.956 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1962.768 E(ELEC)=-28070.342 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-22360.711 grad(E)=2.585 E(BOND)=717.856 E(ANGL)=134.197 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1961.384 E(ELEC)=-28078.104 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-22361.470 grad(E)=2.488 E(BOND)=714.844 E(ANGL)=130.546 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1962.257 E(ELEC)=-28073.073 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-22361.707 grad(E)=2.480 E(BOND)=712.843 E(ANGL)=129.542 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1961.574 E(ELEC)=-28069.622 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-22361.708 grad(E)=2.480 E(BOND)=712.717 E(ANGL)=129.479 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1961.529 E(ELEC)=-28069.389 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-22361.818 grad(E)=2.480 E(BOND)=712.571 E(ANGL)=129.437 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1961.309 E(ELEC)=-28069.091 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0048 ----------------------- | Etotal =-22362.288 grad(E)=2.500 E(BOND)=711.546 E(ANGL)=129.171 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1959.412 E(ELEC)=-28066.374 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-22362.698 grad(E)=2.499 E(BOND)=713.482 E(ANGL)=130.665 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1957.358 E(ELEC)=-28068.159 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-22362.736 grad(E)=2.489 E(BOND)=713.012 E(ANGL)=130.256 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1957.804 E(ELEC)=-28067.764 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-22362.989 grad(E)=2.479 E(BOND)=712.303 E(ANGL)=129.452 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1956.909 E(ELEC)=-28065.608 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-22362.989 grad(E)=2.479 E(BOND)=712.275 E(ANGL)=129.413 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1956.864 E(ELEC)=-28065.497 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22363.067 grad(E)=2.479 E(BOND)=712.540 E(ANGL)=129.475 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1956.690 E(ELEC)=-28065.728 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0016 ----------------------- | Etotal =-22363.182 grad(E)=2.487 E(BOND)=713.543 E(ANGL)=129.727 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1956.105 E(ELEC)=-28066.514 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-22363.497 grad(E)=2.484 E(BOND)=714.489 E(ANGL)=129.822 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1955.204 E(ELEC)=-28066.967 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0008 ----------------------- | Etotal =-22363.706 grad(E)=2.499 E(BOND)=716.232 E(ANGL)=130.141 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1953.704 E(ELEC)=-28067.739 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22364.063 grad(E)=2.486 E(BOND)=715.531 E(ANGL)=128.878 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1951.202 E(ELEC)=-28063.629 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-22364.103 grad(E)=2.481 E(BOND)=715.643 E(ANGL)=129.130 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1951.795 E(ELEC)=-28064.628 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-22364.217 grad(E)=2.479 E(BOND)=714.296 E(ANGL)=129.249 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1951.453 E(ELEC)=-28063.170 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-22364.323 grad(E)=2.480 E(BOND)=711.345 E(ANGL)=129.544 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1950.679 E(ELEC)=-28059.847 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0013 ----------------------- | Etotal =-22364.295 grad(E)=2.508 E(BOND)=710.292 E(ANGL)=130.746 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1949.656 E(ELEC)=-28058.945 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-22364.418 grad(E)=2.483 E(BOND)=710.823 E(ANGL)=130.031 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1950.198 E(ELEC)=-28059.426 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-22364.583 grad(E)=2.481 E(BOND)=710.475 E(ANGL)=129.903 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1949.700 E(ELEC)=-28058.617 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0011 ----------------------- | Etotal =-22364.791 grad(E)=2.487 E(BOND)=709.633 E(ANGL)=129.581 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1948.265 E(ELEC)=-28056.226 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-22365.278 grad(E)=2.480 E(BOND)=711.074 E(ANGL)=129.414 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1946.700 E(ELEC)=-28056.423 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-22365.329 grad(E)=2.480 E(BOND)=711.824 E(ANGL)=129.359 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1946.033 E(ELEC)=-28056.501 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0012 ----------------------- | Etotal =-22365.251 grad(E)=2.505 E(BOND)=714.243 E(ANGL)=130.352 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1945.322 E(ELEC)=-28059.124 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-22365.400 grad(E)=2.481 E(BOND)=712.778 E(ANGL)=129.701 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1945.740 E(ELEC)=-28057.574 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-22365.518 grad(E)=2.480 E(BOND)=712.771 E(ANGL)=129.373 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1945.412 E(ELEC)=-28057.029 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0008 ----------------------- | Etotal =-22365.603 grad(E)=2.486 E(BOND)=712.840 E(ANGL)=128.814 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1944.816 E(ELEC)=-28056.028 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-22365.934 grad(E)=2.481 E(BOND)=713.337 E(ANGL)=129.026 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1944.054 E(ELEC)=-28056.307 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-22366.158 grad(E)=2.484 E(BOND)=714.408 E(ANGL)=129.471 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1942.781 E(ELEC)=-28056.773 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0014 ----------------------- | Etotal =-22366.322 grad(E)=2.500 E(BOND)=713.321 E(ANGL)=130.373 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1940.853 E(ELEC)=-28054.825 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0005 ----------------------- | Etotal =-22366.416 grad(E)=2.485 E(BOND)=713.649 E(ANGL)=129.969 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1941.569 E(ELEC)=-28055.558 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-22366.415 grad(E)=2.493 E(BOND)=710.611 E(ANGL)=128.812 | | E(DIHE)=2811.141 E(IMPR)=2.095 E(VDW )=1940.295 E(ELEC)=-28050.090 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | 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 | ------------------------------------------------------------------------------- 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 5983 X-PLOR> vector do (refx=x) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17949 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15061 exclusions, 5043 interactions(1-4) and 10018 GB exclusions NBONDS: found 823956 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 =-24615.329 grad(E)=2.291 E(BOND)=713.649 E(ANGL)=129.969 | | E(DIHE)=562.228 E(IMPR)=2.095 E(VDW )=1941.569 E(ELEC)=-28055.558 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=85.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24624.461 grad(E)=1.936 E(BOND)=709.218 E(ANGL)=130.134 | | E(DIHE)=562.477 E(IMPR)=2.183 E(VDW )=1939.945 E(ELEC)=-28058.199 | | E(HARM)=0.010 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=85.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24644.493 grad(E)=2.319 E(BOND)=702.797 E(ANGL)=137.125 | | E(DIHE)=563.813 E(IMPR)=2.757 E(VDW )=1932.551 E(ELEC)=-28070.834 | | E(HARM)=0.338 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=84.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24673.674 grad(E)=1.784 E(BOND)=698.659 E(ANGL)=155.994 | | E(DIHE)=564.313 E(IMPR)=4.513 E(VDW )=1924.071 E(ELEC)=-28103.529 | | E(HARM)=1.500 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=77.841 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24673.675 grad(E)=1.799 E(BOND)=698.773 E(ANGL)=156.189 | | E(DIHE)=564.317 E(IMPR)=4.530 E(VDW )=1924.012 E(ELEC)=-28103.778 | | E(HARM)=1.513 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=77.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24697.712 grad(E)=1.472 E(BOND)=694.752 E(ANGL)=159.688 | | E(DIHE)=565.432 E(IMPR)=6.718 E(VDW )=1914.508 E(ELEC)=-28117.284 | | E(HARM)=2.800 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=73.222 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24702.172 grad(E)=2.111 E(BOND)=698.320 E(ANGL)=165.006 | | E(DIHE)=566.252 E(IMPR)=8.538 E(VDW )=1908.905 E(ELEC)=-28126.108 | | E(HARM)=4.012 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=70.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24714.478 grad(E)=2.394 E(BOND)=706.034 E(ANGL)=179.381 | | E(DIHE)=567.876 E(IMPR)=14.765 E(VDW )=1893.130 E(ELEC)=-28154.997 | | E(HARM)=8.350 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=65.979 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24720.610 grad(E)=1.388 E(BOND)=696.602 E(ANGL)=172.212 | | E(DIHE)=567.256 E(IMPR)=12.266 E(VDW )=1898.425 E(ELEC)=-28144.594 | | E(HARM)=6.525 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=67.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24731.608 grad(E)=1.093 E(BOND)=695.426 E(ANGL)=169.936 | | E(DIHE)=567.311 E(IMPR)=13.673 E(VDW )=1895.537 E(ELEC)=-28149.850 | | E(HARM)=7.464 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=66.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24733.737 grad(E)=1.516 E(BOND)=697.603 E(ANGL)=169.700 | | E(DIHE)=567.363 E(IMPR)=14.691 E(VDW )=1893.737 E(ELEC)=-28153.359 | | E(HARM)=8.198 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=66.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24744.335 grad(E)=1.400 E(BOND)=698.334 E(ANGL)=168.717 | | E(DIHE)=567.963 E(IMPR)=17.365 E(VDW )=1891.400 E(ELEC)=-28164.655 | | E(HARM)=10.276 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=64.222 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24744.727 grad(E)=1.161 E(BOND)=696.930 E(ANGL)=168.320 | | E(DIHE)=567.862 E(IMPR)=16.913 E(VDW )=1891.722 E(ELEC)=-28162.859 | | E(HARM)=9.902 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=64.494 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24753.486 grad(E)=0.927 E(BOND)=694.950 E(ANGL)=168.496 | | E(DIHE)=567.880 E(IMPR)=18.263 E(VDW )=1892.138 E(ELEC)=-28172.534 | | E(HARM)=11.116 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=64.108 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24754.915 grad(E)=1.295 E(BOND)=696.134 E(ANGL)=169.528 | | E(DIHE)=567.903 E(IMPR)=19.124 E(VDW )=1892.494 E(ELEC)=-28178.336 | | E(HARM)=11.941 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=63.908 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24762.900 grad(E)=1.267 E(BOND)=692.298 E(ANGL)=171.385 | | E(DIHE)=568.227 E(IMPR)=21.366 E(VDW )=1893.840 E(ELEC)=-28191.497 | | E(HARM)=14.581 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=64.130 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24763.275 grad(E)=1.035 E(BOND)=691.807 E(ANGL)=170.680 | | E(DIHE)=568.166 E(IMPR)=20.953 E(VDW )=1893.554 E(ELEC)=-28189.191 | | E(HARM)=14.074 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=64.080 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24770.532 grad(E)=0.841 E(BOND)=690.666 E(ANGL)=170.789 | | E(DIHE)=568.368 E(IMPR)=22.034 E(VDW )=1894.065 E(ELEC)=-28198.338 | | E(HARM)=15.629 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=63.836 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24771.537 grad(E)=1.162 E(BOND)=691.813 E(ANGL)=171.514 | | E(DIHE)=568.481 E(IMPR)=22.643 E(VDW )=1894.420 E(ELEC)=-28203.230 | | E(HARM)=16.545 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=63.726 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24778.333 grad(E)=1.185 E(BOND)=692.552 E(ANGL)=173.670 | | E(DIHE)=568.992 E(IMPR)=24.496 E(VDW )=1893.307 E(ELEC)=-28216.101 | | E(HARM)=19.636 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=62.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24778.534 grad(E)=1.008 E(BOND)=691.667 E(ANGL)=173.105 | | E(DIHE)=568.915 E(IMPR)=24.216 E(VDW )=1893.439 E(ELEC)=-28214.237 | | E(HARM)=19.156 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=63.066 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24785.454 grad(E)=0.811 E(BOND)=690.497 E(ANGL)=175.406 | | E(DIHE)=569.300 E(IMPR)=25.415 E(VDW )=1891.066 E(ELEC)=-28223.351 | | E(HARM)=21.359 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=62.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24786.220 grad(E)=1.082 E(BOND)=691.344 E(ANGL)=177.089 | | E(DIHE)=569.483 E(IMPR)=25.995 E(VDW )=1890.051 E(ELEC)=-28227.547 | | E(HARM)=22.458 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=62.533 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24793.093 grad(E)=1.119 E(BOND)=690.406 E(ANGL)=180.407 | | E(DIHE)=570.233 E(IMPR)=27.400 E(VDW )=1885.838 E(ELEC)=-28237.533 | | E(HARM)=25.918 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=62.200 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24793.163 grad(E)=1.014 E(BOND)=690.039 E(ANGL)=179.943 | | E(DIHE)=570.163 E(IMPR)=27.265 E(VDW )=1886.200 E(ELEC)=-28236.620 | | E(HARM)=25.579 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=62.226 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24798.596 grad(E)=0.988 E(BOND)=688.957 E(ANGL)=181.965 | | E(DIHE)=570.970 E(IMPR)=28.237 E(VDW )=1882.528 E(ELEC)=-28243.267 | | E(HARM)=28.504 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=61.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24798.668 grad(E)=0.883 E(BOND)=688.657 E(ANGL)=181.622 | | E(DIHE)=570.886 E(IMPR)=28.132 E(VDW )=1882.885 E(ELEC)=-28242.587 | | E(HARM)=28.186 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=61.950 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24803.642 grad(E)=0.689 E(BOND)=687.263 E(ANGL)=184.533 | | E(DIHE)=571.508 E(IMPR)=28.747 E(VDW )=1881.232 E(ELEC)=-28250.339 | | E(HARM)=30.309 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=61.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24803.825 grad(E)=0.819 E(BOND)=687.550 E(ANGL)=185.439 | | E(DIHE)=571.654 E(IMPR)=28.898 E(VDW )=1880.875 E(ELEC)=-28252.136 | | E(HARM)=30.830 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=61.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24807.557 grad(E)=0.949 E(BOND)=685.963 E(ANGL)=187.696 | | E(DIHE)=572.334 E(IMPR)=29.504 E(VDW )=1879.846 E(ELEC)=-28258.736 | | E(HARM)=33.123 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=61.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24807.654 grad(E)=0.812 E(BOND)=685.767 E(ANGL)=187.243 | | E(DIHE)=572.239 E(IMPR)=29.416 E(VDW )=1879.975 E(ELEC)=-28257.827 | | E(HARM)=32.793 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=61.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24811.669 grad(E)=0.700 E(BOND)=686.408 E(ANGL)=188.189 | | E(DIHE)=572.711 E(IMPR)=29.754 E(VDW )=1879.405 E(ELEC)=-28265.407 | | E(HARM)=34.608 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=60.648 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24811.692 grad(E)=0.752 E(BOND)=686.626 E(ANGL)=188.349 | | E(DIHE)=572.751 E(IMPR)=29.785 E(VDW )=1879.366 E(ELEC)=-28266.028 | | E(HARM)=34.766 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=60.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24814.631 grad(E)=0.880 E(BOND)=687.375 E(ANGL)=188.657 | | E(DIHE)=573.176 E(IMPR)=29.989 E(VDW )=1878.816 E(ELEC)=-28271.227 | | E(HARM)=36.367 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=60.306 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24814.702 grad(E)=0.760 E(BOND)=686.977 E(ANGL)=188.526 | | E(DIHE)=573.118 E(IMPR)=29.958 E(VDW )=1878.879 E(ELEC)=-28270.535 | | E(HARM)=36.143 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=60.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24818.167 grad(E)=0.608 E(BOND)=686.064 E(ANGL)=189.230 | | E(DIHE)=573.379 E(IMPR)=30.313 E(VDW )=1878.408 E(ELEC)=-28275.031 | | E(HARM)=37.578 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=60.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24818.244 grad(E)=0.699 E(BOND)=686.235 E(ANGL)=189.471 | | E(DIHE)=573.426 E(IMPR)=30.380 E(VDW )=1878.340 E(ELEC)=-28275.809 | | E(HARM)=37.842 E(CDIH)=1.917 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24821.063 grad(E)=0.752 E(BOND)=686.510 E(ANGL)=191.322 | | E(DIHE)=573.793 E(IMPR)=30.941 E(VDW )=1877.626 E(ELEC)=-28281.750 | | E(HARM)=39.408 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=59.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24821.074 grad(E)=0.710 E(BOND)=686.386 E(ANGL)=191.183 | | E(DIHE)=573.772 E(IMPR)=30.908 E(VDW )=1877.662 E(ELEC)=-28281.415 | | E(HARM)=39.315 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=59.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24824.105 grad(E)=0.617 E(BOND)=684.964 E(ANGL)=191.129 | | E(DIHE)=574.103 E(IMPR)=31.447 E(VDW )=1876.475 E(ELEC)=-28283.569 | | E(HARM)=40.697 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=58.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24864.802 grad(E)=0.673 E(BOND)=684.964 E(ANGL)=191.129 | | E(DIHE)=574.103 E(IMPR)=31.447 E(VDW )=1876.475 E(ELEC)=-28283.569 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=58.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-24859.193 grad(E)=2.223 E(BOND)=691.196 E(ANGL)=195.555 | | E(DIHE)=574.528 E(IMPR)=32.435 E(VDW )=1874.728 E(ELEC)=-28289.631 | | E(HARM)=0.089 E(CDIH)=2.428 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24866.392 grad(E)=0.552 E(BOND)=684.355 E(ANGL)=192.000 | | E(DIHE)=574.234 E(IMPR)=31.756 E(VDW )=1875.901 E(ELEC)=-28285.500 | | E(HARM)=0.009 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=59.057 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24868.024 grad(E)=0.399 E(BOND)=684.113 E(ANGL)=192.509 | | E(DIHE)=574.332 E(IMPR)=32.239 E(VDW )=1875.408 E(ELEC)=-28287.296 | | E(HARM)=0.032 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=58.965 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24868.651 grad(E)=0.566 E(BOND)=684.423 E(ANGL)=193.416 | | E(DIHE)=574.442 E(IMPR)=32.782 E(VDW )=1874.886 E(ELEC)=-28289.279 | | E(HARM)=0.081 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=58.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24870.836 grad(E)=0.660 E(BOND)=684.902 E(ANGL)=195.554 | | E(DIHE)=574.800 E(IMPR)=34.312 E(VDW )=1873.608 E(ELEC)=-28294.663 | | E(HARM)=0.255 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=58.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24870.838 grad(E)=0.644 E(BOND)=684.860 E(ANGL)=195.487 | | E(DIHE)=574.791 E(IMPR)=34.274 E(VDW )=1873.638 E(ELEC)=-28294.530 | | E(HARM)=0.249 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=58.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24873.488 grad(E)=0.533 E(BOND)=683.829 E(ANGL)=199.554 | | E(DIHE)=575.201 E(IMPR)=36.014 E(VDW )=1871.758 E(ELEC)=-28300.701 | | E(HARM)=0.547 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=58.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24873.609 grad(E)=0.651 E(BOND)=683.881 E(ANGL)=200.780 | | E(DIHE)=575.312 E(IMPR)=36.486 E(VDW )=1871.284 E(ELEC)=-28302.332 | | E(HARM)=0.652 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=58.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24876.140 grad(E)=0.700 E(BOND)=683.380 E(ANGL)=205.231 | | E(DIHE)=575.730 E(IMPR)=38.731 E(VDW )=1869.521 E(ELEC)=-28310.181 | | E(HARM)=1.290 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=58.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24876.160 grad(E)=0.642 E(BOND)=683.274 E(ANGL)=204.829 | | E(DIHE)=575.695 E(IMPR)=38.547 E(VDW )=1869.655 E(ELEC)=-28309.551 | | E(HARM)=1.228 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=58.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24878.638 grad(E)=0.606 E(BOND)=684.126 E(ANGL)=207.650 | | E(DIHE)=576.110 E(IMPR)=40.443 E(VDW )=1868.585 E(ELEC)=-28317.039 | | E(HARM)=1.999 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=57.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24878.638 grad(E)=0.607 E(BOND)=684.131 E(ANGL)=207.659 | | E(DIHE)=576.111 E(IMPR)=40.448 E(VDW )=1868.583 E(ELEC)=-28317.058 | | E(HARM)=2.001 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=57.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24880.913 grad(E)=0.620 E(BOND)=684.391 E(ANGL)=209.437 | | E(DIHE)=576.518 E(IMPR)=41.912 E(VDW )=1868.327 E(ELEC)=-28323.411 | | E(HARM)=2.862 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=57.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24880.914 grad(E)=0.636 E(BOND)=684.434 E(ANGL)=209.498 | | E(DIHE)=576.530 E(IMPR)=41.953 E(VDW )=1868.322 E(ELEC)=-28323.584 | | E(HARM)=2.889 E(CDIH)=1.644 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24883.515 grad(E)=0.551 E(BOND)=684.248 E(ANGL)=210.536 | | E(DIHE)=576.768 E(IMPR)=43.141 E(VDW )=1868.891 E(ELEC)=-28330.280 | | E(HARM)=3.922 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=57.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24883.566 grad(E)=0.631 E(BOND)=684.427 E(ANGL)=210.794 | | E(DIHE)=576.807 E(IMPR)=43.335 E(VDW )=1868.993 E(ELEC)=-28331.357 | | E(HARM)=4.108 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=57.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24886.265 grad(E)=0.670 E(BOND)=684.616 E(ANGL)=211.835 | | E(DIHE)=577.314 E(IMPR)=44.154 E(VDW )=1869.682 E(ELEC)=-28338.352 | | E(HARM)=5.516 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=57.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24886.269 grad(E)=0.695 E(BOND)=684.685 E(ANGL)=211.898 | | E(DIHE)=577.334 E(IMPR)=44.187 E(VDW )=1869.712 E(ELEC)=-28338.624 | | E(HARM)=5.576 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=57.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24889.209 grad(E)=0.624 E(BOND)=684.137 E(ANGL)=211.974 | | E(DIHE)=577.741 E(IMPR)=44.716 E(VDW )=1870.634 E(ELEC)=-28344.527 | | E(HARM)=7.251 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=56.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24889.229 grad(E)=0.676 E(BOND)=684.231 E(ANGL)=212.032 | | E(DIHE)=577.777 E(IMPR)=44.765 E(VDW )=1870.722 E(ELEC)=-28345.046 | | E(HARM)=7.413 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=56.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24892.234 grad(E)=0.665 E(BOND)=683.837 E(ANGL)=212.638 | | E(DIHE)=578.240 E(IMPR)=45.001 E(VDW )=1870.641 E(ELEC)=-28350.954 | | E(HARM)=9.400 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=57.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24892.253 grad(E)=0.715 E(BOND)=683.950 E(ANGL)=212.737 | | E(DIHE)=578.280 E(IMPR)=45.024 E(VDW )=1870.642 E(ELEC)=-28351.461 | | E(HARM)=9.586 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=57.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24895.021 grad(E)=0.715 E(BOND)=684.001 E(ANGL)=212.662 | | E(DIHE)=578.928 E(IMPR)=45.201 E(VDW )=1869.770 E(ELEC)=-28356.688 | | E(HARM)=12.016 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=57.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24895.040 grad(E)=0.662 E(BOND)=683.885 E(ANGL)=212.619 | | E(DIHE)=578.879 E(IMPR)=45.185 E(VDW )=1869.829 E(ELEC)=-28356.295 | | E(HARM)=11.820 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=57.222 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24897.340 grad(E)=0.590 E(BOND)=684.391 E(ANGL)=212.648 | | E(DIHE)=579.340 E(IMPR)=45.263 E(VDW )=1868.537 E(ELEC)=-28360.195 | | E(HARM)=13.839 E(CDIH)=1.775 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24897.344 grad(E)=0.568 E(BOND)=684.319 E(ANGL)=212.629 | | E(DIHE)=579.323 E(IMPR)=45.259 E(VDW )=1868.582 E(ELEC)=-28360.052 | | E(HARM)=13.761 E(CDIH)=1.769 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24899.158 grad(E)=0.437 E(BOND)=683.912 E(ANGL)=214.139 | | E(DIHE)=579.717 E(IMPR)=45.291 E(VDW )=1866.859 E(ELEC)=-28362.950 | | E(HARM)=15.226 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=57.143 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24899.166 grad(E)=0.466 E(BOND)=683.956 E(ANGL)=214.278 | | E(DIHE)=579.746 E(IMPR)=45.294 E(VDW )=1866.738 E(ELEC)=-28363.160 | | E(HARM)=15.337 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=57.149 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24900.278 grad(E)=0.479 E(BOND)=682.877 E(ANGL)=215.416 | | E(DIHE)=580.018 E(IMPR)=45.451 E(VDW )=1865.521 E(ELEC)=-28364.784 | | E(HARM)=16.321 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=57.159 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24900.288 grad(E)=0.436 E(BOND)=682.906 E(ANGL)=215.295 | | E(DIHE)=579.994 E(IMPR)=45.436 E(VDW )=1865.624 E(ELEC)=-28364.644 | | E(HARM)=16.234 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=57.158 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24901.405 grad(E)=0.350 E(BOND)=682.453 E(ANGL)=217.095 | | E(DIHE)=580.200 E(IMPR)=45.593 E(VDW )=1864.417 E(ELEC)=-28366.882 | | E(HARM)=16.957 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=57.163 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24901.427 grad(E)=0.400 E(BOND)=682.475 E(ANGL)=217.426 | | E(DIHE)=580.234 E(IMPR)=45.620 E(VDW )=1864.225 E(ELEC)=-28367.244 | | E(HARM)=17.079 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=57.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24902.276 grad(E)=0.453 E(BOND)=681.909 E(ANGL)=218.533 | | E(DIHE)=580.396 E(IMPR)=45.917 E(VDW )=1863.139 E(ELEC)=-28368.953 | | E(HARM)=17.693 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=57.233 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24902.287 grad(E)=0.405 E(BOND)=681.908 E(ANGL)=218.401 | | E(DIHE)=580.379 E(IMPR)=45.885 E(VDW )=1863.247 E(ELEC)=-28368.779 | | E(HARM)=17.628 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=57.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24903.319 grad(E)=0.341 E(BOND)=681.510 E(ANGL)=218.567 | | E(DIHE)=580.489 E(IMPR)=46.179 E(VDW )=1862.534 E(ELEC)=-28369.729 | | E(HARM)=18.072 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=57.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24903.360 grad(E)=0.411 E(BOND)=681.516 E(ANGL)=218.660 | | E(DIHE)=580.516 E(IMPR)=46.254 E(VDW )=1862.367 E(ELEC)=-28369.960 | | E(HARM)=18.187 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=57.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24904.189 grad(E)=0.433 E(BOND)=682.524 E(ANGL)=218.098 | | E(DIHE)=580.675 E(IMPR)=46.695 E(VDW )=1861.560 E(ELEC)=-28371.463 | | E(HARM)=18.694 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=57.374 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24904.234 grad(E)=0.346 E(BOND)=682.224 E(ANGL)=218.152 | | E(DIHE)=580.645 E(IMPR)=46.611 E(VDW )=1861.704 E(ELEC)=-28371.187 | | E(HARM)=18.595 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=57.363 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24904.924 grad(E)=0.292 E(BOND)=682.939 E(ANGL)=216.629 | | E(DIHE)=580.746 E(IMPR)=46.911 E(VDW )=1861.503 E(ELEC)=-28371.507 | | E(HARM)=18.811 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=57.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5983 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59866 -0.27262 -16.68328 velocity [A/ps] : 0.01689 -0.00710 -0.00338 ang. mom. [amu A/ps] : -7636.66250 54436.61774 -98099.32608 kin. ener. [Kcal/mol] : 0.12406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59866 -0.27262 -16.68328 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23132.345 E(kin)=1791.390 temperature=100.448 | | Etotal =-24923.735 grad(E)=0.338 E(BOND)=682.939 E(ANGL)=216.629 | | E(DIHE)=580.746 E(IMPR)=46.911 E(VDW )=1861.503 E(ELEC)=-28371.507 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=57.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21034.539 E(kin)=1467.036 temperature=82.260 | | Etotal =-22501.574 grad(E)=16.803 E(BOND)=1339.347 E(ANGL)=691.150 | | E(DIHE)=598.226 E(IMPR)=71.009 E(VDW )=1866.662 E(ELEC)=-27581.302 | | E(HARM)=444.670 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=63.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21909.558 E(kin)=1441.057 temperature=80.804 | | Etotal =-23350.615 grad(E)=13.026 E(BOND)=1036.391 E(ANGL)=530.173 | | E(DIHE)=588.938 E(IMPR)=60.189 E(VDW )=1928.519 E(ELEC)=-27931.304 | | E(HARM)=369.942 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=62.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=675.583 E(kin)=186.254 temperature=10.444 | | Etotal =590.363 grad(E)=2.589 E(BOND)=108.247 E(ANGL)=112.507 | | E(DIHE)=5.361 E(IMPR)=6.492 E(VDW )=47.897 E(ELEC)=299.261 | | E(HARM)=151.688 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=2.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21346.821 E(kin)=1820.611 temperature=102.086 | | Etotal =-23167.432 grad(E)=15.456 E(BOND)=1031.953 E(ANGL)=658.295 | | E(DIHE)=619.518 E(IMPR)=64.454 E(VDW )=1898.005 E(ELEC)=-27892.102 | | E(HARM)=390.725 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=57.191 | | 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)=-21127.058 E(kin)=1848.438 temperature=103.647 | | Etotal =-22975.497 grad(E)=14.806 E(BOND)=1105.153 E(ANGL)=613.870 | | E(DIHE)=610.629 E(IMPR)=69.374 E(VDW )=1894.408 E(ELEC)=-27772.701 | | E(HARM)=438.395 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=60.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.442 E(kin)=156.494 temperature=8.775 | | Etotal =218.635 grad(E)=1.923 E(BOND)=103.798 E(ANGL)=83.662 | | E(DIHE)=6.289 E(IMPR)=3.940 E(VDW )=11.438 E(ELEC)=121.015 | | E(HARM)=24.188 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=2.994 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21518.308 E(kin)=1644.748 temperature=92.225 | | Etotal =-23163.056 grad(E)=13.916 E(BOND)=1070.772 E(ANGL)=572.021 | | E(DIHE)=599.783 E(IMPR)=64.782 E(VDW )=1911.464 E(ELEC)=-27852.003 | | E(HARM)=404.168 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=61.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=625.987 E(kin)=266.609 temperature=14.949 | | Etotal =483.056 grad(E)=2.448 E(BOND)=111.480 E(ANGL)=107.610 | | E(DIHE)=12.319 E(IMPR)=7.066 E(VDW )=38.773 E(ELEC)=241.639 | | E(HARM)=113.880 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=2.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21246.543 E(kin)=1819.891 temperature=102.046 | | Etotal =-23066.434 grad(E)=14.167 E(BOND)=1096.805 E(ANGL)=575.014 | | E(DIHE)=617.477 E(IMPR)=67.103 E(VDW )=1952.533 E(ELEC)=-27856.632 | | E(HARM)=411.172 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=66.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21296.208 E(kin)=1767.262 temperature=99.095 | | Etotal =-23063.470 grad(E)=14.459 E(BOND)=1097.795 E(ANGL)=586.800 | | E(DIHE)=618.655 E(IMPR)=62.831 E(VDW )=1945.293 E(ELEC)=-27849.574 | | E(HARM)=407.226 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=62.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.672 E(kin)=110.753 temperature=6.210 | | Etotal =113.797 grad(E)=1.403 E(BOND)=82.677 E(ANGL)=49.896 | | E(DIHE)=1.073 E(IMPR)=1.450 E(VDW )=20.946 E(ELEC)=39.061 | | E(HARM)=16.952 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=5.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21444.275 E(kin)=1685.586 temperature=94.515 | | Etotal =-23129.861 grad(E)=14.097 E(BOND)=1079.779 E(ANGL)=576.948 | | E(DIHE)=606.074 E(IMPR)=64.131 E(VDW )=1922.740 E(ELEC)=-27851.193 | | E(HARM)=405.188 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=61.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=522.425 E(kin)=234.118 temperature=13.128 | | Etotal =402.595 grad(E)=2.172 E(BOND)=103.566 E(ANGL)=92.727 | | E(DIHE)=13.442 E(IMPR)=5.901 E(VDW )=37.454 E(ELEC)=198.586 | | E(HARM)=93.507 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=3.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21360.199 E(kin)=1776.153 temperature=99.593 | | Etotal =-23136.352 grad(E)=14.328 E(BOND)=1073.264 E(ANGL)=598.465 | | E(DIHE)=601.741 E(IMPR)=67.643 E(VDW )=1884.979 E(ELEC)=-27824.104 | | E(HARM)=396.609 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=60.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21303.290 E(kin)=1803.014 temperature=101.100 | | Etotal =-23106.303 grad(E)=14.458 E(BOND)=1076.187 E(ANGL)=592.485 | | E(DIHE)=609.241 E(IMPR)=70.484 E(VDW )=1925.250 E(ELEC)=-27859.987 | | E(HARM)=412.312 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=62.983 | | 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)=31.174 E(kin)=75.878 temperature=4.255 | | Etotal =76.367 grad(E)=0.750 E(BOND)=71.360 E(ANGL)=26.423 | | E(DIHE)=4.311 E(IMPR)=1.104 E(VDW )=20.770 E(ELEC)=35.277 | | E(HARM)=7.523 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=2.773 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21409.029 E(kin)=1714.943 temperature=96.161 | | Etotal =-23123.971 grad(E)=14.187 E(BOND)=1078.881 E(ANGL)=580.832 | | E(DIHE)=606.865 E(IMPR)=65.720 E(VDW )=1923.368 E(ELEC)=-27853.392 | | E(HARM)=406.969 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=62.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=456.799 E(kin)=212.446 temperature=11.912 | | Etotal =350.890 grad(E)=1.924 E(BOND)=96.540 E(ANGL)=81.661 | | E(DIHE)=11.919 E(IMPR)=5.830 E(VDW )=34.075 E(ELEC)=172.924 | | E(HARM)=81.126 E(CDIH)=1.071 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] : 47.59746 -0.27258 -16.68260 velocity [A/ps] : 0.00183 0.02252 0.01796 ang. mom. [amu A/ps] : 97834.41376 16706.97696 -68932.57724 kin. ener. [Kcal/mol] : 0.29780 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59746 -0.27258 -16.68260 velocity [A/ps] : 0.00276 -0.03385 -0.02772 ang. mom. [amu A/ps] : 69499.39512 114482.37970 -10830.92510 kin. ener. [Kcal/mol] : 0.68711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59746 -0.27258 -16.68260 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19995.127 E(kin)=3537.833 temperature=198.375 | | Etotal =-23532.961 grad(E)=13.985 E(BOND)=1073.264 E(ANGL)=598.465 | | E(DIHE)=601.741 E(IMPR)=67.643 E(VDW )=1884.979 E(ELEC)=-27824.104 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=60.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17330.514 E(kin)=3312.686 temperature=185.751 | | Etotal =-20643.200 grad(E)=22.804 E(BOND)=1837.703 E(ANGL)=1060.080 | | E(DIHE)=605.965 E(IMPR)=88.957 E(VDW )=1890.961 E(ELEC)=-27034.918 | | E(HARM)=830.134 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=71.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18409.512 E(kin)=3128.968 temperature=175.449 | | Etotal =-21538.479 grad(E)=20.332 E(BOND)=1536.561 E(ANGL)=920.001 | | E(DIHE)=603.477 E(IMPR)=77.749 E(VDW )=1937.391 E(ELEC)=-27395.430 | | E(HARM)=708.180 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=67.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=874.552 E(kin)=233.776 temperature=13.108 | | Etotal =747.447 grad(E)=1.885 E(BOND)=134.717 E(ANGL)=120.533 | | E(DIHE)=1.568 E(IMPR)=7.151 E(VDW )=44.345 E(ELEC)=296.545 | | E(HARM)=283.696 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=4.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17647.595 E(kin)=3628.254 temperature=203.445 | | Etotal =-21275.849 grad(E)=22.382 E(BOND)=1601.482 E(ANGL)=1048.163 | | E(DIHE)=611.727 E(IMPR)=78.456 E(VDW )=1974.014 E(ELEC)=-27416.206 | | E(HARM)=756.801 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=64.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17411.781 E(kin)=3629.949 temperature=203.540 | | Etotal =-21041.730 grad(E)=21.942 E(BOND)=1659.203 E(ANGL)=1018.533 | | E(DIHE)=610.329 E(IMPR)=84.177 E(VDW )=1927.435 E(ELEC)=-27211.176 | | E(HARM)=795.456 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=66.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.050 E(kin)=136.913 temperature=7.677 | | Etotal =206.258 grad(E)=1.165 E(BOND)=101.437 E(ANGL)=77.779 | | E(DIHE)=2.887 E(IMPR)=3.360 E(VDW )=32.564 E(ELEC)=142.522 | | E(HARM)=22.853 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=2.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17910.646 E(kin)=3379.458 temperature=189.495 | | Etotal =-21290.105 grad(E)=21.137 E(BOND)=1597.882 E(ANGL)=969.267 | | E(DIHE)=606.903 E(IMPR)=80.963 E(VDW )=1932.413 E(ELEC)=-27303.303 | | E(HARM)=751.818 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=67.107 | | 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 100 steps ----------------------- | E(kin)+E(total)=800.170 E(kin)=315.347 temperature=17.682 | | Etotal =601.913 grad(E)=1.762 E(BOND)=134.087 E(ANGL)=112.765 | | E(DIHE)=4.139 E(IMPR)=6.445 E(VDW )=39.220 E(ELEC)=250.226 | | E(HARM)=205.930 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=3.585 | | 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 823759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17484.312 E(kin)=3543.191 temperature=198.676 | | Etotal =-21027.503 grad(E)=21.872 E(BOND)=1672.523 E(ANGL)=980.404 | | E(DIHE)=620.636 E(IMPR)=82.060 E(VDW )=1958.001 E(ELEC)=-27200.369 | | E(HARM)=786.287 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=66.143 | | 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)=-17596.660 E(kin)=3536.024 temperature=198.274 | | Etotal =-21132.684 grad(E)=21.645 E(BOND)=1642.718 E(ANGL)=986.065 | | E(DIHE)=617.182 E(IMPR)=76.168 E(VDW )=1965.357 E(ELEC)=-27289.659 | | E(HARM)=795.860 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=66.526 | | 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)=71.916 E(kin)=104.297 temperature=5.848 | | Etotal =129.157 grad(E)=1.005 E(BOND)=86.467 E(ANGL)=61.267 | | E(DIHE)=3.057 E(IMPR)=2.411 E(VDW )=23.897 E(ELEC)=50.863 | | E(HARM)=24.600 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17805.984 E(kin)=3431.647 temperature=192.421 | | Etotal =-21237.631 grad(E)=21.306 E(BOND)=1612.827 E(ANGL)=974.866 | | E(DIHE)=610.330 E(IMPR)=79.365 E(VDW )=1943.394 E(ELEC)=-27298.755 | | E(HARM)=766.499 E(CDIH)=6.929 E(NCS )=0.000 E(NOE )=66.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=671.178 E(kin)=274.534 temperature=15.394 | | Etotal =502.594 grad(E)=1.570 E(BOND)=122.168 E(ANGL)=98.951 | | E(DIHE)=6.166 E(IMPR)=5.894 E(VDW )=38.171 E(ELEC)=206.508 | | E(HARM)=170.012 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=3.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17639.532 E(kin)=3869.557 temperature=216.976 | | Etotal =-21509.090 grad(E)=19.911 E(BOND)=1498.749 E(ANGL)=871.176 | | E(DIHE)=612.224 E(IMPR)=78.637 E(VDW )=1955.472 E(ELEC)=-27362.990 | | E(HARM)=751.696 E(CDIH)=6.310 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17532.520 E(kin)=3601.250 temperature=201.931 | | Etotal =-21133.770 grad(E)=21.695 E(BOND)=1636.168 E(ANGL)=1004.762 | | E(DIHE)=615.432 E(IMPR)=82.800 E(VDW )=1973.388 E(ELEC)=-27314.179 | | E(HARM)=790.049 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=71.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.701 E(kin)=97.707 temperature=5.479 | | Etotal =113.507 grad(E)=0.916 E(BOND)=88.091 E(ANGL)=53.679 | | E(DIHE)=3.039 E(IMPR)=2.302 E(VDW )=11.356 E(ELEC)=80.689 | | E(HARM)=15.255 E(CDIH)=1.712 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17737.618 E(kin)=3474.048 temperature=194.799 | | Etotal =-21211.666 grad(E)=21.403 E(BOND)=1618.663 E(ANGL)=982.340 | | E(DIHE)=611.605 E(IMPR)=80.224 E(VDW )=1950.893 E(ELEC)=-27302.611 | | E(HARM)=772.386 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=68.017 | | 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 200 steps ----------------------- | E(kin)+E(total)=593.496 E(kin)=253.588 temperature=14.219 | | Etotal =441.241 grad(E)=1.444 E(BOND)=115.048 E(ANGL)=90.727 | | E(DIHE)=5.975 E(IMPR)=5.440 E(VDW )=35.968 E(ELEC)=183.457 | | E(HARM)=147.784 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=4.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59558 -0.27487 -16.68191 velocity [A/ps] : -0.00488 -0.00944 0.00738 ang. mom. [amu A/ps] : -77860.44392-227920.08416 84533.48785 kin. ener. [Kcal/mol] : 0.05986 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59558 -0.27487 -16.68191 velocity [A/ps] : -0.05766 0.04290 0.02845 ang. mom. [amu A/ps] : 35470.54855 -19930.81249 90136.38166 kin. ener. [Kcal/mol] : 2.13585 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59558 -0.27487 -16.68191 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16789.482 E(kin)=5471.304 temperature=306.790 | | Etotal =-22260.786 grad(E)=19.460 E(BOND)=1498.749 E(ANGL)=871.176 | | E(DIHE)=612.224 E(IMPR)=78.637 E(VDW )=1955.472 E(ELEC)=-27362.990 | | E(HARM)=0.000 E(CDIH)=6.310 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 | ------------------------------------------------------------------------------- NBONDS: found 822892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13491.653 E(kin)=5083.242 temperature=285.030 | | Etotal =-18574.895 grad(E)=27.680 E(BOND)=2339.906 E(ANGL)=1493.410 | | E(DIHE)=626.520 E(IMPR)=96.719 E(VDW )=1828.612 E(ELEC)=-26331.933 | | E(HARM)=1287.068 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=74.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14891.167 E(kin)=4804.426 temperature=269.396 | | Etotal =-19695.592 grad(E)=25.306 E(BOND)=2025.221 E(ANGL)=1321.360 | | E(DIHE)=620.738 E(IMPR)=88.673 E(VDW )=1962.254 E(ELEC)=-26833.130 | | E(HARM)=1038.003 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=72.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1102.882 E(kin)=270.044 temperature=15.142 | | Etotal =973.206 grad(E)=1.766 E(BOND)=161.402 E(ANGL)=156.439 | | E(DIHE)=5.313 E(IMPR)=6.602 E(VDW )=117.100 E(ELEC)=410.935 | | E(HARM)=418.608 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=5.588 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 822003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13820.030 E(kin)=5372.604 temperature=301.256 | | Etotal =-19192.635 grad(E)=27.603 E(BOND)=2196.345 E(ANGL)=1482.657 | | E(DIHE)=640.158 E(IMPR)=96.304 E(VDW )=2019.013 E(ELEC)=-26833.155 | | E(HARM)=1129.170 E(CDIH)=10.837 E(NCS )=0.000 E(NOE )=66.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13542.185 E(kin)=5413.852 temperature=303.568 | | Etotal =-18956.037 grad(E)=27.061 E(BOND)=2203.778 E(ANGL)=1446.941 | | E(DIHE)=638.450 E(IMPR)=97.179 E(VDW )=1921.390 E(ELEC)=-26527.989 | | E(HARM)=1182.609 E(CDIH)=10.649 E(NCS )=0.000 E(NOE )=70.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.336 E(kin)=136.865 temperature=7.674 | | Etotal =228.815 grad(E)=1.009 E(BOND)=107.597 E(ANGL)=84.389 | | E(DIHE)=3.815 E(IMPR)=2.056 E(VDW )=47.818 E(ELEC)=175.821 | | E(HARM)=48.742 E(CDIH)=2.010 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14216.676 E(kin)=5109.139 temperature=286.482 | | Etotal =-19325.815 grad(E)=26.183 E(BOND)=2114.500 E(ANGL)=1384.151 | | E(DIHE)=629.594 E(IMPR)=92.926 E(VDW )=1941.822 E(ELEC)=-26680.559 | | E(HARM)=1110.306 E(CDIH)=9.591 E(NCS )=0.000 E(NOE )=71.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1036.759 E(kin)=372.395 temperature=20.881 | | Etotal =797.796 grad(E)=1.685 E(BOND)=163.660 E(ANGL)=140.499 | | E(DIHE)=9.991 E(IMPR)=6.480 E(VDW )=91.744 E(ELEC)=350.953 | | E(HARM)=306.646 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=6.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13746.228 E(kin)=5306.458 temperature=297.546 | | Etotal =-19052.686 grad(E)=26.899 E(BOND)=2208.660 E(ANGL)=1435.448 | | E(DIHE)=636.480 E(IMPR)=94.300 E(VDW )=1987.286 E(ELEC)=-26672.230 | | E(HARM)=1179.007 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=71.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13820.204 E(kin)=5334.068 temperature=299.095 | | Etotal =-19154.272 grad(E)=26.689 E(BOND)=2182.374 E(ANGL)=1417.577 | | E(DIHE)=639.580 E(IMPR)=91.655 E(VDW )=1976.085 E(ELEC)=-26710.187 | | E(HARM)=1161.573 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=77.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.320 E(kin)=110.029 temperature=6.170 | | Etotal =120.993 grad(E)=1.008 E(BOND)=96.069 E(ANGL)=71.561 | | E(DIHE)=1.570 E(IMPR)=2.131 E(VDW )=14.838 E(ELEC)=68.721 | | E(HARM)=27.962 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=5.542 | | 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)=-14084.519 E(kin)=5184.115 temperature=290.686 | | Etotal =-19268.634 grad(E)=26.352 E(BOND)=2137.125 E(ANGL)=1395.293 | | E(DIHE)=632.923 E(IMPR)=92.502 E(VDW )=1953.243 E(ELEC)=-26690.435 | | E(HARM)=1127.395 E(CDIH)=9.459 E(NCS )=0.000 E(NOE )=73.862 | | 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 150 steps ----------------------- | E(kin)+E(total)=867.209 E(kin)=328.223 temperature=18.404 | | Etotal =660.105 grad(E)=1.513 E(BOND)=148.178 E(ANGL)=122.944 | | E(DIHE)=9.462 E(IMPR)=5.465 E(VDW )=77.108 E(ELEC)=289.623 | | E(HARM)=252.057 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13897.305 E(kin)=5553.279 temperature=311.386 | | Etotal =-19450.584 grad(E)=25.342 E(BOND)=2042.078 E(ANGL)=1346.590 | | E(DIHE)=633.941 E(IMPR)=104.437 E(VDW )=2025.314 E(ELEC)=-26813.190 | | E(HARM)=1130.585 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=70.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13802.389 E(kin)=5382.129 temperature=301.790 | | Etotal =-19184.518 grad(E)=26.673 E(BOND)=2171.018 E(ANGL)=1416.825 | | E(DIHE)=637.617 E(IMPR)=95.548 E(VDW )=2003.887 E(ELEC)=-26757.754 | | E(HARM)=1163.528 E(CDIH)=9.446 E(NCS )=0.000 E(NOE )=75.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.849 E(kin)=89.857 temperature=5.039 | | Etotal =105.905 grad(E)=0.789 E(BOND)=93.308 E(ANGL)=57.950 | | E(DIHE)=2.763 E(IMPR)=3.352 E(VDW )=21.140 E(ELEC)=79.956 | | E(HARM)=9.587 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=5.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14013.986 E(kin)=5233.619 temperature=293.462 | | Etotal =-19247.605 grad(E)=26.432 E(BOND)=2145.598 E(ANGL)=1400.676 | | E(DIHE)=634.096 E(IMPR)=93.264 E(VDW )=1965.904 E(ELEC)=-26707.265 | | E(HARM)=1136.428 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=74.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=761.272 E(kin)=300.280 temperature=16.837 | | Etotal =575.269 grad(E)=1.375 E(BOND)=137.330 E(ANGL)=110.738 | | E(DIHE)=8.555 E(IMPR)=5.191 E(VDW )=71.076 E(ELEC)=255.654 | | E(HARM)=218.900 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=6.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59426 -0.27302 -16.67895 velocity [A/ps] : 0.04255 -0.01744 -0.01012 ang. mom. [amu A/ps] : 132822.32280 39431.60832 28882.86608 kin. ener. [Kcal/mol] : 0.79257 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59426 -0.27302 -16.67895 velocity [A/ps] : -0.00204 -0.03751 0.00609 ang. mom. [amu A/ps] :-316944.83462 -86604.65026 -43560.95421 kin. ener. [Kcal/mol] : 0.51786 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59426 -0.27302 -16.67895 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13454.335 E(kin)=7126.835 temperature=399.620 | | Etotal =-20581.170 grad(E)=24.839 E(BOND)=2042.078 E(ANGL)=1346.590 | | E(DIHE)=633.941 E(IMPR)=104.437 E(VDW )=2025.314 E(ELEC)=-26813.190 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=70.446 | | 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 822412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9738.401 E(kin)=6864.440 temperature=384.907 | | Etotal =-16602.842 grad(E)=32.011 E(BOND)=2922.933 E(ANGL)=1900.659 | | E(DIHE)=645.929 E(IMPR)=117.153 E(VDW )=1891.864 E(ELEC)=-25844.261 | | E(HARM)=1667.721 E(CDIH)=13.207 E(NCS )=0.000 E(NOE )=81.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11318.676 E(kin)=6520.376 temperature=365.614 | | Etotal =-17839.052 grad(E)=29.796 E(BOND)=2563.131 E(ANGL)=1697.882 | | E(DIHE)=640.701 E(IMPR)=100.877 E(VDW )=1995.786 E(ELEC)=-26264.713 | | E(HARM)=1337.074 E(CDIH)=10.806 E(NCS )=0.000 E(NOE )=79.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1238.464 E(kin)=292.475 temperature=16.400 | | Etotal =1094.794 grad(E)=1.626 E(BOND)=177.380 E(ANGL)=151.754 | | E(DIHE)=7.412 E(IMPR)=7.569 E(VDW )=111.605 E(ELEC)=385.989 | | E(HARM)=547.690 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=4.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9835.448 E(kin)=7169.999 temperature=402.040 | | Etotal =-17005.447 grad(E)=32.099 E(BOND)=2749.960 E(ANGL)=1980.892 | | E(DIHE)=639.352 E(IMPR)=110.992 E(VDW )=2031.171 E(ELEC)=-26154.025 | | E(HARM)=1539.657 E(CDIH)=14.941 E(NCS )=0.000 E(NOE )=81.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9690.607 E(kin)=7159.270 temperature=401.438 | | Etotal =-16849.877 grad(E)=31.657 E(BOND)=2801.870 E(ANGL)=1871.098 | | E(DIHE)=647.738 E(IMPR)=113.607 E(VDW )=1933.759 E(ELEC)=-25885.777 | | E(HARM)=1574.903 E(CDIH)=13.895 E(NCS )=0.000 E(NOE )=79.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.492 E(kin)=140.080 temperature=7.855 | | Etotal =173.184 grad(E)=0.803 E(BOND)=120.813 E(ANGL)=79.113 | | E(DIHE)=4.207 E(IMPR)=4.557 E(VDW )=47.808 E(ELEC)=137.046 | | E(HARM)=27.305 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=9.577 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10504.641 E(kin)=6839.823 temperature=383.526 | | Etotal =-17344.464 grad(E)=30.727 E(BOND)=2682.500 E(ANGL)=1784.490 | | E(DIHE)=644.219 E(IMPR)=107.242 E(VDW )=1964.772 E(ELEC)=-26075.245 | | E(HARM)=1455.988 E(CDIH)=12.350 E(NCS )=0.000 E(NOE )=79.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1197.386 E(kin)=393.228 temperature=22.049 | | Etotal =926.768 grad(E)=1.584 E(BOND)=193.077 E(ANGL)=148.812 | | E(DIHE)=6.978 E(IMPR)=8.919 E(VDW )=91.282 E(ELEC)=346.096 | | E(HARM)=405.581 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=7.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9875.767 E(kin)=6988.627 temperature=391.870 | | Etotal =-16864.393 grad(E)=31.910 E(BOND)=2781.204 E(ANGL)=1881.524 | | E(DIHE)=650.382 E(IMPR)=104.307 E(VDW )=1979.759 E(ELEC)=-25935.644 | | E(HARM)=1582.766 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=79.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9946.667 E(kin)=7134.575 temperature=400.054 | | Etotal =-17081.241 grad(E)=31.348 E(BOND)=2741.325 E(ANGL)=1852.380 | | E(DIHE)=648.449 E(IMPR)=103.283 E(VDW )=1987.239 E(ELEC)=-26057.807 | | E(HARM)=1552.245 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=75.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.347 E(kin)=130.413 temperature=7.313 | | Etotal =137.383 grad(E)=0.829 E(BOND)=106.951 E(ANGL)=81.828 | | E(DIHE)=3.942 E(IMPR)=5.881 E(VDW )=19.901 E(ELEC)=66.571 | | E(HARM)=36.643 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=5.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10318.650 E(kin)=6938.073 temperature=389.035 | | Etotal =-17256.723 grad(E)=30.934 E(BOND)=2702.109 E(ANGL)=1807.120 | | E(DIHE)=645.629 E(IMPR)=105.922 E(VDW )=1972.261 E(ELEC)=-26069.432 | | E(HARM)=1488.074 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=78.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1012.968 E(kin)=357.856 temperature=20.066 | | Etotal =770.901 grad(E)=1.410 E(BOND)=171.564 E(ANGL)=134.237 | | E(DIHE)=6.451 E(IMPR)=8.249 E(VDW )=76.152 E(ELEC)=285.307 | | E(HARM)=334.919 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=6.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10051.816 E(kin)=7543.996 temperature=423.011 | | Etotal =-17595.811 grad(E)=29.523 E(BOND)=2503.621 E(ANGL)=1734.489 | | E(DIHE)=649.693 E(IMPR)=117.211 E(VDW )=1985.536 E(ELEC)=-26098.189 | | E(HARM)=1420.152 E(CDIH)=10.477 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9899.516 E(kin)=7175.226 temperature=402.333 | | Etotal =-17074.741 grad(E)=31.345 E(BOND)=2742.811 E(ANGL)=1851.862 | | E(DIHE)=653.620 E(IMPR)=115.757 E(VDW )=2009.016 E(ELEC)=-26061.489 | | E(HARM)=1520.818 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=79.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.953 E(kin)=122.026 temperature=6.842 | | Etotal =150.352 grad(E)=0.860 E(BOND)=105.562 E(ANGL)=72.762 | | E(DIHE)=1.657 E(IMPR)=5.388 E(VDW )=33.671 E(ELEC)=87.739 | | E(HARM)=45.378 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=7.966 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10213.866 E(kin)=6997.362 temperature=392.360 | | Etotal =-17211.228 grad(E)=31.037 E(BOND)=2712.284 E(ANGL)=1818.306 | | E(DIHE)=647.627 E(IMPR)=108.381 E(VDW )=1981.450 E(ELEC)=-26067.447 | | E(HARM)=1496.260 E(CDIH)=13.555 E(NCS )=0.000 E(NOE )=78.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=896.210 E(kin)=332.135 temperature=18.624 | | Etotal =676.444 grad(E)=1.307 E(BOND)=158.658 E(ANGL)=123.343 | | E(DIHE)=6.624 E(IMPR)=8.742 E(VDW )=69.901 E(ELEC)=250.971 | | E(HARM)=291.279 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=7.237 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59093 -0.27459 -16.68115 velocity [A/ps] : -0.02951 0.01346 0.02706 ang. mom. [amu A/ps] : 80120.39436 89602.82993 104501.32319 kin. ener. [Kcal/mol] : 0.63792 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2320 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59093 -0.27459 -16.68115 velocity [A/ps] : 0.00049 0.03578 0.05485 ang. mom. [amu A/ps] : 5110.33715 210182.37221 107655.13977 kin. ener. [Kcal/mol] : 1.53314 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59093 -0.27459 -16.68115 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10020.031 E(kin)=8995.932 temperature=504.425 | | Etotal =-19015.963 grad(E)=28.952 E(BOND)=2503.621 E(ANGL)=1734.489 | | E(DIHE)=649.693 E(IMPR)=117.211 E(VDW )=1985.536 E(ELEC)=-26098.189 | | E(HARM)=0.000 E(CDIH)=10.477 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 | ------------------------------------------------------------------------------- NBONDS: found 821727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5729.317 E(kin)=8637.032 temperature=484.300 | | Etotal =-14366.349 grad(E)=35.938 E(BOND)=3461.582 E(ANGL)=2351.625 | | E(DIHE)=665.028 E(IMPR)=129.233 E(VDW )=1758.254 E(ELEC)=-24903.679 | | E(HARM)=2086.910 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=75.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7628.458 E(kin)=8208.049 temperature=460.246 | | Etotal =-15836.507 grad(E)=33.530 E(BOND)=3060.825 E(ANGL)=2138.439 | | E(DIHE)=656.742 E(IMPR)=115.075 E(VDW )=1990.173 E(ELEC)=-25574.259 | | E(HARM)=1685.636 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=78.545 | | 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)=1452.515 E(kin)=337.123 temperature=18.903 | | Etotal =1323.337 grad(E)=1.641 E(BOND)=199.529 E(ANGL)=181.170 | | E(DIHE)=4.220 E(IMPR)=8.495 E(VDW )=170.541 E(ELEC)=445.479 | | E(HARM)=727.978 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=4.332 | | 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 819826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6016.851 E(kin)=8894.604 temperature=498.743 | | Etotal =-14911.455 grad(E)=35.893 E(BOND)=3322.482 E(ANGL)=2437.371 | | E(DIHE)=659.993 E(IMPR)=120.764 E(VDW )=1979.231 E(ELEC)=-25439.548 | | E(HARM)=1899.647 E(CDIH)=21.876 E(NCS )=0.000 E(NOE )=86.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5746.578 E(kin)=8971.441 temperature=503.051 | | Etotal =-14718.018 grad(E)=35.398 E(BOND)=3317.243 E(ANGL)=2347.600 | | E(DIHE)=667.031 E(IMPR)=127.622 E(VDW )=1885.070 E(ELEC)=-25057.182 | | E(HARM)=1887.914 E(CDIH)=14.900 E(NCS )=0.000 E(NOE )=91.783 | | 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)=135.839 E(kin)=130.394 temperature=7.312 | | Etotal =211.695 grad(E)=0.660 E(BOND)=104.058 E(ANGL)=69.652 | | E(DIHE)=4.327 E(IMPR)=3.231 E(VDW )=72.921 E(ELEC)=179.425 | | E(HARM)=68.561 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=10.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6687.518 E(kin)=8589.745 temperature=481.649 | | Etotal =-15277.263 grad(E)=34.464 E(BOND)=3189.034 E(ANGL)=2243.020 | | E(DIHE)=661.887 E(IMPR)=121.349 E(VDW )=1937.622 E(ELEC)=-25315.720 | | E(HARM)=1786.775 E(CDIH)=13.608 E(NCS )=0.000 E(NOE )=85.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1396.243 E(kin)=459.368 temperature=25.758 | | Etotal =1100.351 grad(E)=1.561 E(BOND)=204.346 E(ANGL)=172.551 | | E(DIHE)=6.688 E(IMPR)=8.981 E(VDW )=141.289 E(ELEC)=426.807 | | E(HARM)=526.835 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=10.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6034.505 E(kin)=8789.602 temperature=492.855 | | Etotal =-14824.107 grad(E)=35.218 E(BOND)=3311.588 E(ANGL)=2324.088 | | E(DIHE)=656.025 E(IMPR)=132.062 E(VDW )=2003.963 E(ELEC)=-25254.107 | | E(HARM)=1899.615 E(CDIH)=22.037 E(NCS )=0.000 E(NOE )=80.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6089.365 E(kin)=8914.938 temperature=499.883 | | Etotal =-15004.304 grad(E)=34.984 E(BOND)=3255.638 E(ANGL)=2296.906 | | E(DIHE)=657.508 E(IMPR)=118.949 E(VDW )=1975.344 E(ELEC)=-25335.731 | | E(HARM)=1927.471 E(CDIH)=16.583 E(NCS )=0.000 E(NOE )=83.028 | | 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)=29.862 E(kin)=93.690 temperature=5.253 | | Etotal =97.015 grad(E)=0.552 E(BOND)=88.985 E(ANGL)=62.704 | | E(DIHE)=2.491 E(IMPR)=4.772 E(VDW )=24.307 E(ELEC)=77.141 | | E(HARM)=20.840 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=3.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6488.134 E(kin)=8698.143 temperature=487.727 | | Etotal =-15186.276 grad(E)=34.637 E(BOND)=3211.235 E(ANGL)=2260.982 | | E(DIHE)=660.427 E(IMPR)=120.549 E(VDW )=1950.196 E(ELEC)=-25322.391 | | E(HARM)=1833.674 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=84.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1174.508 E(kin)=408.785 temperature=22.922 | | Etotal =909.327 grad(E)=1.337 E(BOND)=177.380 E(ANGL)=147.666 | | E(DIHE)=6.012 E(IMPR)=7.915 E(VDW )=117.565 E(ELEC)=351.448 | | E(HARM)=435.408 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=8.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6217.129 E(kin)=9124.914 temperature=511.657 | | Etotal =-15342.043 grad(E)=34.063 E(BOND)=3087.914 E(ANGL)=2240.974 | | E(DIHE)=662.946 E(IMPR)=124.874 E(VDW )=2084.714 E(ELEC)=-25440.341 | | E(HARM)=1801.655 E(CDIH)=17.156 E(NCS )=0.000 E(NOE )=78.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6078.181 E(kin)=8955.629 temperature=502.165 | | Etotal =-15033.809 grad(E)=34.987 E(BOND)=3263.099 E(ANGL)=2296.442 | | E(DIHE)=658.662 E(IMPR)=131.431 E(VDW )=2034.035 E(ELEC)=-25411.515 | | E(HARM)=1890.409 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=89.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.170 E(kin)=76.685 temperature=4.300 | | Etotal =112.916 grad(E)=0.462 E(BOND)=102.073 E(ANGL)=47.594 | | E(DIHE)=2.242 E(IMPR)=7.523 E(VDW )=37.485 E(ELEC)=121.109 | | E(HARM)=35.168 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=5.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6385.645 E(kin)=8762.514 temperature=491.336 | | Etotal =-15148.160 grad(E)=34.725 E(BOND)=3224.201 E(ANGL)=2269.847 | | E(DIHE)=659.986 E(IMPR)=123.269 E(VDW )=1971.156 E(ELEC)=-25344.672 | | E(HARM)=1847.857 E(CDIH)=14.363 E(NCS )=0.000 E(NOE )=85.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1033.026 E(kin)=373.136 temperature=20.923 | | Etotal =792.277 grad(E)=1.190 E(BOND)=163.422 E(ANGL)=130.981 | | E(DIHE)=5.380 E(IMPR)=9.129 E(VDW )=109.706 E(ELEC)=312.719 | | E(HARM)=378.283 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=8.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : -0.03154 0.03651 -0.03586 ang. mom. [amu A/ps] : 203802.99512 183342.71839 27945.36076 kin. ener. [Kcal/mol] : 1.29177 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: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 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= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00067 -0.06381 -0.00186 ang. mom. [amu A/ps] : 73266.78007-175510.26557 -28742.87665 kin. ener. [Kcal/mol] : 1.45694 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/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 15061 exclusions, 5043 interactions(1-4) and 10018 GB exclusions NBONDS: found 820522 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)=-6860.343 E(kin)=8957.463 temperature=502.268 | | Etotal =-15817.807 grad(E)=33.600 E(BOND)=3087.914 E(ANGL)=2240.974 | | E(DIHE)=1988.837 E(IMPR)=124.874 E(VDW )=2084.714 E(ELEC)=-25440.341 | | E(HARM)=0.000 E(CDIH)=17.156 E(NCS )=0.000 E(NOE )=78.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5612.011 E(kin)=8790.765 temperature=492.920 | | Etotal =-14402.776 grad(E)=34.879 E(BOND)=3162.214 E(ANGL)=2508.233 | | E(DIHE)=1802.019 E(IMPR)=145.216 E(VDW )=1562.986 E(ELEC)=-23690.619 | | E(HARM)=0.000 E(CDIH)=11.698 E(NCS )=0.000 E(NOE )=95.476 | | 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)=-6229.878 E(kin)=8759.564 temperature=491.171 | | Etotal =-14989.442 grad(E)=34.014 E(BOND)=3188.067 E(ANGL)=2332.412 | | E(DIHE)=1872.844 E(IMPR)=132.960 E(VDW )=1982.662 E(ELEC)=-24604.102 | | E(HARM)=0.000 E(CDIH)=17.671 E(NCS )=0.000 E(NOE )=88.044 | | 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)=447.010 E(kin)=121.314 temperature=6.802 | | Etotal =451.893 grad(E)=0.517 E(BOND)=79.541 E(ANGL)=84.708 | | E(DIHE)=42.749 E(IMPR)=8.548 E(VDW )=224.474 E(ELEC)=566.494 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=9.022 | | 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 814582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4694.610 E(kin)=8806.480 temperature=493.802 | | Etotal =-13501.090 grad(E)=35.835 E(BOND)=3260.581 E(ANGL)=2627.070 | | E(DIHE)=1861.113 E(IMPR)=157.124 E(VDW )=815.303 E(ELEC)=-22352.841 | | E(HARM)=0.000 E(CDIH)=21.287 E(NCS )=0.000 E(NOE )=109.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5191.989 E(kin)=8807.516 temperature=493.860 | | Etotal =-13999.505 grad(E)=34.865 E(BOND)=3253.405 E(ANGL)=2527.049 | | E(DIHE)=1832.691 E(IMPR)=159.133 E(VDW )=1102.070 E(ELEC)=-22983.381 | | E(HARM)=0.000 E(CDIH)=18.266 E(NCS )=0.000 E(NOE )=91.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=279.918 E(kin)=70.896 temperature=3.975 | | Etotal =304.032 grad(E)=0.489 E(BOND)=76.204 E(ANGL)=86.970 | | E(DIHE)=20.451 E(IMPR)=5.894 E(VDW )=236.681 E(ELEC)=423.271 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=11.828 | | 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)=-5710.933 E(kin)=8783.540 temperature=492.515 | | Etotal =-14494.473 grad(E)=34.440 E(BOND)=3220.736 E(ANGL)=2429.730 | | E(DIHE)=1852.767 E(IMPR)=146.046 E(VDW )=1542.366 E(ELEC)=-23793.742 | | E(HARM)=0.000 E(CDIH)=17.968 E(NCS )=0.000 E(NOE )=89.654 | | 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 100 steps ----------------------- | E(kin)+E(total)=639.053 E(kin)=102.208 temperature=5.731 | | Etotal =627.148 grad(E)=0.659 E(BOND)=84.464 E(ANGL)=129.771 | | E(DIHE)=39.063 E(IMPR)=15.005 E(VDW )=497.055 E(ELEC)=952.219 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=10.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4243.789 E(kin)=8890.639 temperature=498.521 | | Etotal =-13134.428 grad(E)=36.183 E(BOND)=3219.866 E(ANGL)=2763.439 | | E(DIHE)=1862.540 E(IMPR)=178.561 E(VDW )=625.097 E(ELEC)=-21888.611 | | E(HARM)=0.000 E(CDIH)=18.838 E(NCS )=0.000 E(NOE )=85.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4415.403 E(kin)=8865.803 temperature=497.128 | | Etotal =-13281.205 grad(E)=35.558 E(BOND)=3316.378 E(ANGL)=2671.514 | | E(DIHE)=1867.124 E(IMPR)=173.661 E(VDW )=758.760 E(ELEC)=-22183.640 | | E(HARM)=0.000 E(CDIH)=19.379 E(NCS )=0.000 E(NOE )=95.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.262 E(kin)=92.235 temperature=5.172 | | Etotal =152.176 grad(E)=0.585 E(BOND)=73.548 E(ANGL)=74.918 | | E(DIHE)=5.540 E(IMPR)=8.018 E(VDW )=72.588 E(ELEC)=161.674 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=11.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5279.090 E(kin)=8810.961 temperature=494.053 | | Etotal =-14090.051 grad(E)=34.812 E(BOND)=3252.617 E(ANGL)=2510.325 | | E(DIHE)=1857.553 E(IMPR)=155.251 E(VDW )=1281.164 E(ELEC)=-23257.041 | | E(HARM)=0.000 E(CDIH)=18.438 E(NCS )=0.000 E(NOE )=91.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=807.693 E(kin)=106.320 temperature=5.962 | | Etotal =772.687 grad(E)=0.825 E(BOND)=92.693 E(ANGL)=161.521 | | E(DIHE)=32.762 E(IMPR)=18.466 E(VDW )=550.381 E(ELEC)=1090.545 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=11.221 | | 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 793567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4274.666 E(kin)=8900.944 temperature=499.098 | | Etotal =-13175.610 grad(E)=35.772 E(BOND)=3357.414 E(ANGL)=2623.824 | | E(DIHE)=1858.089 E(IMPR)=192.260 E(VDW )=709.823 E(ELEC)=-22027.129 | | E(HARM)=0.000 E(CDIH)=12.638 E(NCS )=0.000 E(NOE )=97.472 | | 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)=-4218.599 E(kin)=8921.197 temperature=500.234 | | Etotal =-13139.797 grad(E)=35.766 E(BOND)=3357.069 E(ANGL)=2662.717 | | E(DIHE)=1846.967 E(IMPR)=188.524 E(VDW )=696.892 E(ELEC)=-22007.997 | | E(HARM)=0.000 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=97.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.777 E(kin)=83.645 temperature=4.690 | | Etotal =90.538 grad(E)=0.545 E(BOND)=65.972 E(ANGL)=67.047 | | E(DIHE)=10.120 E(IMPR)=5.805 E(VDW )=29.831 E(ELEC)=59.467 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=5.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5013.967 E(kin)=8838.520 temperature=495.598 | | Etotal =-13852.487 grad(E)=35.051 E(BOND)=3278.730 E(ANGL)=2548.423 | | E(DIHE)=1854.906 E(IMPR)=163.569 E(VDW )=1135.096 E(ELEC)=-22944.780 | | E(HARM)=0.000 E(CDIH)=18.468 E(NCS )=0.000 E(NOE )=93.100 | | 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 200 steps ----------------------- | E(kin)+E(total)=836.854 E(kin)=111.828 temperature=6.270 | | Etotal =786.856 grad(E)=0.869 E(BOND)=97.866 E(ANGL)=158.256 | | E(DIHE)=29.182 E(IMPR)=21.720 E(VDW )=539.833 E(ELEC)=1088.747 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=10.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4073.182 E(kin)=8912.145 temperature=499.726 | | Etotal =-12985.327 grad(E)=35.395 E(BOND)=3333.594 E(ANGL)=2753.782 | | E(DIHE)=1853.924 E(IMPR)=180.417 E(VDW )=726.655 E(ELEC)=-21960.979 | | E(HARM)=0.000 E(CDIH)=19.621 E(NCS )=0.000 E(NOE )=107.658 | | 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)=-4205.329 E(kin)=8889.059 temperature=498.432 | | Etotal =-13094.388 grad(E)=35.800 E(BOND)=3370.058 E(ANGL)=2656.728 | | E(DIHE)=1861.540 E(IMPR)=184.875 E(VDW )=733.270 E(ELEC)=-22011.593 | | E(HARM)=0.000 E(CDIH)=18.253 E(NCS )=0.000 E(NOE )=92.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.627 E(kin)=87.800 temperature=4.923 | | Etotal =111.488 grad(E)=0.437 E(BOND)=65.547 E(ANGL)=76.615 | | E(DIHE)=17.280 E(IMPR)=9.696 E(VDW )=15.027 E(ELEC)=64.628 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=9.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4852.240 E(kin)=8848.628 temperature=496.165 | | Etotal =-13700.867 grad(E)=35.201 E(BOND)=3296.995 E(ANGL)=2570.084 | | E(DIHE)=1856.233 E(IMPR)=167.830 E(VDW )=1054.731 E(ELEC)=-22758.143 | | E(HARM)=0.000 E(CDIH)=18.425 E(NCS )=0.000 E(NOE )=92.976 | | 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 250 steps ----------------------- | E(kin)+E(total)=815.870 E(kin)=109.338 temperature=6.131 | | Etotal =767.954 grad(E)=0.856 E(BOND)=99.277 E(ANGL)=151.943 | | E(DIHE)=27.351 E(IMPR)=21.652 E(VDW )=508.935 E(ELEC)=1043.296 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=10.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3977.955 E(kin)=8904.644 temperature=499.306 | | Etotal =-12882.599 grad(E)=36.010 E(BOND)=3437.841 E(ANGL)=2674.985 | | E(DIHE)=1870.317 E(IMPR)=181.404 E(VDW )=576.089 E(ELEC)=-21737.165 | | E(HARM)=0.000 E(CDIH)=20.420 E(NCS )=0.000 E(NOE )=93.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4065.353 E(kin)=8907.880 temperature=499.487 | | Etotal =-12973.233 grad(E)=35.944 E(BOND)=3382.241 E(ANGL)=2672.491 | | E(DIHE)=1857.070 E(IMPR)=172.506 E(VDW )=662.978 E(ELEC)=-21837.847 | | E(HARM)=0.000 E(CDIH)=20.606 E(NCS )=0.000 E(NOE )=96.724 | | 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)=39.121 E(kin)=73.645 temperature=4.129 | | Etotal =85.114 grad(E)=0.298 E(BOND)=65.328 E(ANGL)=33.823 | | E(DIHE)=8.734 E(IMPR)=4.607 E(VDW )=31.999 E(ELEC)=88.722 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=5.127 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4721.092 E(kin)=8858.503 temperature=496.719 | | Etotal =-13579.595 grad(E)=35.325 E(BOND)=3311.203 E(ANGL)=2587.152 | | E(DIHE)=1856.373 E(IMPR)=168.610 E(VDW )=989.439 E(ELEC)=-22604.760 | | E(HARM)=0.000 E(CDIH)=18.788 E(NCS )=0.000 E(NOE )=93.601 | | 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 300 steps ----------------------- | E(kin)+E(total)=800.598 E(kin)=106.555 temperature=5.975 | | Etotal =752.465 grad(E)=0.838 E(BOND)=99.669 E(ANGL)=144.520 | | E(DIHE)=25.223 E(IMPR)=19.931 E(VDW )=487.167 E(ELEC)=1012.916 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=9.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3951.409 E(kin)=9075.706 temperature=508.898 | | Etotal =-13027.115 grad(E)=35.694 E(BOND)=3264.558 E(ANGL)=2694.542 | | E(DIHE)=1841.293 E(IMPR)=174.903 E(VDW )=576.221 E(ELEC)=-21696.809 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=97.313 | | 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)=-3933.419 E(kin)=8917.278 temperature=500.014 | | Etotal =-12850.697 grad(E)=36.030 E(BOND)=3370.041 E(ANGL)=2672.967 | | E(DIHE)=1854.230 E(IMPR)=175.004 E(VDW )=614.952 E(ELEC)=-21656.883 | | E(HARM)=0.000 E(CDIH)=22.788 E(NCS )=0.000 E(NOE )=96.204 | | 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)=28.773 E(kin)=63.770 temperature=3.576 | | Etotal =65.527 grad(E)=0.199 E(BOND)=67.838 E(ANGL)=37.968 | | E(DIHE)=12.969 E(IMPR)=8.462 E(VDW )=39.912 E(ELEC)=47.368 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=11.647 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4608.567 E(kin)=8866.900 temperature=497.189 | | Etotal =-13475.467 grad(E)=35.425 E(BOND)=3319.608 E(ANGL)=2599.411 | | E(DIHE)=1856.066 E(IMPR)=169.523 E(VDW )=935.941 E(ELEC)=-22469.349 | | E(HARM)=0.000 E(CDIH)=19.360 E(NCS )=0.000 E(NOE )=93.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=790.873 E(kin)=103.614 temperature=5.810 | | Etotal =742.285 grad(E)=0.817 E(BOND)=97.960 E(ANGL)=137.877 | | E(DIHE)=23.873 E(IMPR)=18.861 E(VDW )=469.922 E(ELEC)=994.869 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=9.996 | | 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 762607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3898.056 E(kin)=8951.285 temperature=501.921 | | Etotal =-12849.341 grad(E)=35.894 E(BOND)=3434.506 E(ANGL)=2615.755 | | E(DIHE)=1858.329 E(IMPR)=192.961 E(VDW )=669.636 E(ELEC)=-21738.289 | | E(HARM)=0.000 E(CDIH)=17.812 E(NCS )=0.000 E(NOE )=99.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3913.024 E(kin)=8908.092 temperature=499.499 | | Etotal =-12821.116 grad(E)=36.003 E(BOND)=3370.237 E(ANGL)=2668.197 | | E(DIHE)=1857.849 E(IMPR)=179.346 E(VDW )=610.598 E(ELEC)=-21629.458 | | E(HARM)=0.000 E(CDIH)=22.573 E(NCS )=0.000 E(NOE )=99.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.007 E(kin)=50.589 temperature=2.837 | | Etotal =63.949 grad(E)=0.197 E(BOND)=50.340 E(ANGL)=40.244 | | E(DIHE)=13.620 E(IMPR)=8.551 E(VDW )=20.638 E(ELEC)=57.429 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=12.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4521.624 E(kin)=8872.049 temperature=497.478 | | Etotal =-13393.673 grad(E)=35.498 E(BOND)=3325.937 E(ANGL)=2608.009 | | E(DIHE)=1856.289 E(IMPR)=170.751 E(VDW )=895.273 E(ELEC)=-22364.362 | | E(HARM)=0.000 E(CDIH)=19.761 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 400 steps ----------------------- | E(kin)+E(total)=774.933 E(kin)=99.496 temperature=5.579 | | Etotal =727.638 grad(E)=0.791 E(BOND)=94.835 E(ANGL)=131.734 | | E(DIHE)=22.852 E(IMPR)=18.193 E(VDW )=452.608 E(ELEC)=971.396 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=10.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3897.278 E(kin)=8953.941 temperature=502.070 | | Etotal =-12851.220 grad(E)=35.726 E(BOND)=3378.000 E(ANGL)=2642.501 | | E(DIHE)=1855.309 E(IMPR)=174.089 E(VDW )=691.277 E(ELEC)=-21694.041 | | E(HARM)=0.000 E(CDIH)=12.064 E(NCS )=0.000 E(NOE )=89.580 | | 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)=-3903.664 E(kin)=8916.964 temperature=499.997 | | Etotal =-12820.629 grad(E)=36.003 E(BOND)=3366.394 E(ANGL)=2669.212 | | E(DIHE)=1861.900 E(IMPR)=184.363 E(VDW )=680.128 E(ELEC)=-21701.276 | | E(HARM)=0.000 E(CDIH)=21.656 E(NCS )=0.000 E(NOE )=96.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.164 E(kin)=50.949 temperature=2.857 | | Etotal =52.333 grad(E)=0.222 E(BOND)=50.248 E(ANGL)=37.671 | | E(DIHE)=7.894 E(IMPR)=5.127 E(VDW )=12.519 E(ELEC)=34.549 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=8.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4452.962 E(kin)=8877.039 temperature=497.758 | | Etotal =-13330.001 grad(E)=35.554 E(BOND)=3330.432 E(ANGL)=2614.810 | | E(DIHE)=1856.913 E(IMPR)=172.263 E(VDW )=871.368 E(ELEC)=-22290.686 | | E(HARM)=0.000 E(CDIH)=19.972 E(NCS )=0.000 E(NOE )=94.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=756.021 E(kin)=96.370 temperature=5.404 | | Etotal =709.482 grad(E)=0.766 E(BOND)=91.851 E(ANGL)=126.306 | | E(DIHE)=21.776 E(IMPR)=17.760 E(VDW )=432.066 E(ELEC)=939.321 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=10.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3836.778 E(kin)=8922.839 temperature=500.326 | | Etotal =-12759.617 grad(E)=35.651 E(BOND)=3359.287 E(ANGL)=2641.900 | | E(DIHE)=1830.094 E(IMPR)=184.727 E(VDW )=727.214 E(ELEC)=-21635.609 | | E(HARM)=0.000 E(CDIH)=31.284 E(NCS )=0.000 E(NOE )=101.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3866.856 E(kin)=8908.000 temperature=499.494 | | Etotal =-12774.856 grad(E)=36.009 E(BOND)=3360.405 E(ANGL)=2671.533 | | E(DIHE)=1836.411 E(IMPR)=183.804 E(VDW )=742.907 E(ELEC)=-21688.893 | | E(HARM)=0.000 E(CDIH)=21.994 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.247 E(kin)=39.434 temperature=2.211 | | Etotal =43.040 grad(E)=0.232 E(BOND)=49.818 E(ANGL)=30.492 | | E(DIHE)=8.743 E(IMPR)=6.201 E(VDW )=26.830 E(ELEC)=43.727 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=5.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4394.351 E(kin)=8880.135 temperature=497.932 | | Etotal =-13274.487 grad(E)=35.599 E(BOND)=3333.430 E(ANGL)=2620.482 | | E(DIHE)=1854.863 E(IMPR)=173.417 E(VDW )=858.522 E(ELEC)=-22230.507 | | E(HARM)=0.000 E(CDIH)=20.174 E(NCS )=0.000 E(NOE )=95.133 | | 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 500 steps ----------------------- | E(kin)+E(total)=738.485 E(kin)=92.737 temperature=5.200 | | Etotal =693.506 grad(E)=0.743 E(BOND)=89.006 E(ANGL)=121.410 | | E(DIHE)=21.732 E(IMPR)=17.312 E(VDW )=411.789 E(ELEC)=909.327 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=9.943 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3766.950 E(kin)=8900.176 temperature=499.055 | | Etotal =-12667.126 grad(E)=35.975 E(BOND)=3387.561 E(ANGL)=2685.952 | | E(DIHE)=1855.387 E(IMPR)=172.486 E(VDW )=631.804 E(ELEC)=-21513.443 | | E(HARM)=0.000 E(CDIH)=25.375 E(NCS )=0.000 E(NOE )=87.753 | | 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)=-3778.964 E(kin)=8908.784 temperature=499.538 | | Etotal =-12687.747 grad(E)=35.965 E(BOND)=3361.533 E(ANGL)=2674.626 | | E(DIHE)=1840.475 E(IMPR)=180.269 E(VDW )=641.395 E(ELEC)=-21505.573 | | E(HARM)=0.000 E(CDIH)=21.000 E(NCS )=0.000 E(NOE )=98.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.318 E(kin)=50.345 temperature=2.823 | | Etotal =52.163 grad(E)=0.327 E(BOND)=53.345 E(ANGL)=33.932 | | E(DIHE)=7.846 E(IMPR)=4.765 E(VDW )=45.530 E(ELEC)=62.242 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=12.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4338.407 E(kin)=8882.740 temperature=498.078 | | Etotal =-13221.147 grad(E)=35.633 E(BOND)=3335.984 E(ANGL)=2625.404 | | E(DIHE)=1853.555 E(IMPR)=174.040 E(VDW )=838.783 E(ELEC)=-22164.604 | | E(HARM)=0.000 E(CDIH)=20.249 E(NCS )=0.000 E(NOE )=95.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=726.026 E(kin)=90.092 temperature=5.052 | | Etotal =682.588 grad(E)=0.723 E(BOND)=86.751 E(ANGL)=117.249 | | E(DIHE)=21.261 E(IMPR)=16.686 E(VDW )=397.793 E(ELEC)=891.903 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=10.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3834.939 E(kin)=8896.132 temperature=498.829 | | Etotal =-12731.070 grad(E)=35.798 E(BOND)=3362.415 E(ANGL)=2715.542 | | E(DIHE)=1825.179 E(IMPR)=181.906 E(VDW )=718.835 E(ELEC)=-21648.394 | | E(HARM)=0.000 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=97.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3776.814 E(kin)=8925.985 temperature=500.503 | | Etotal =-12702.799 grad(E)=35.946 E(BOND)=3360.468 E(ANGL)=2693.992 | | E(DIHE)=1849.290 E(IMPR)=179.177 E(VDW )=632.567 E(ELEC)=-21542.361 | | E(HARM)=0.000 E(CDIH)=20.898 E(NCS )=0.000 E(NOE )=103.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.995 E(kin)=55.239 temperature=3.097 | | Etotal =67.065 grad(E)=0.209 E(BOND)=55.114 E(ANGL)=48.664 | | E(DIHE)=13.560 E(IMPR)=4.269 E(VDW )=36.588 E(ELEC)=53.768 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=15.085 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4291.608 E(kin)=8886.343 temperature=498.280 | | Etotal =-13177.951 grad(E)=35.659 E(BOND)=3338.025 E(ANGL)=2631.120 | | E(DIHE)=1853.199 E(IMPR)=174.468 E(VDW )=821.598 E(ELEC)=-22112.750 | | E(HARM)=0.000 E(CDIH)=20.303 E(NCS )=0.000 E(NOE )=96.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=712.334 E(kin)=88.529 temperature=4.964 | | Etotal =669.327 grad(E)=0.700 E(BOND)=84.838 E(ANGL)=114.710 | | E(DIHE)=20.762 E(IMPR)=16.085 E(VDW )=385.244 E(ELEC)=871.216 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=10.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3740.374 E(kin)=8894.139 temperature=498.717 | | Etotal =-12634.513 grad(E)=36.135 E(BOND)=3387.108 E(ANGL)=2757.620 | | E(DIHE)=1840.596 E(IMPR)=190.258 E(VDW )=614.337 E(ELEC)=-21537.736 | | E(HARM)=0.000 E(CDIH)=19.883 E(NCS )=0.000 E(NOE )=93.420 | | 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)=-3807.456 E(kin)=8905.712 temperature=499.366 | | Etotal =-12713.168 grad(E)=35.954 E(BOND)=3365.317 E(ANGL)=2707.675 | | E(DIHE)=1837.762 E(IMPR)=191.034 E(VDW )=696.752 E(ELEC)=-21634.558 | | E(HARM)=0.000 E(CDIH)=23.167 E(NCS )=0.000 E(NOE )=99.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.100 E(kin)=52.194 temperature=2.927 | | Etotal =64.075 grad(E)=0.281 E(BOND)=52.174 E(ANGL)=46.177 | | E(DIHE)=11.320 E(IMPR)=7.699 E(VDW )=41.650 E(ELEC)=61.785 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=8.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4254.365 E(kin)=8887.833 temperature=498.363 | | Etotal =-13142.199 grad(E)=35.681 E(BOND)=3340.124 E(ANGL)=2637.009 | | E(DIHE)=1852.012 E(IMPR)=175.743 E(VDW )=811.995 E(ELEC)=-22075.966 | | E(HARM)=0.000 E(CDIH)=20.523 E(NCS )=0.000 E(NOE )=96.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=696.499 E(kin)=86.433 temperature=4.847 | | Etotal =655.127 grad(E)=0.682 E(BOND)=83.103 E(ANGL)=112.811 | | E(DIHE)=20.608 E(IMPR)=16.214 E(VDW )=371.802 E(ELEC)=846.854 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=10.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3776.201 E(kin)=8938.716 temperature=501.216 | | Etotal =-12714.918 grad(E)=36.016 E(BOND)=3357.815 E(ANGL)=2653.749 | | E(DIHE)=1839.401 E(IMPR)=178.145 E(VDW )=693.188 E(ELEC)=-21563.863 | | E(HARM)=0.000 E(CDIH)=19.717 E(NCS )=0.000 E(NOE )=106.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3773.763 E(kin)=8922.605 temperature=500.313 | | Etotal =-12696.368 grad(E)=35.950 E(BOND)=3354.916 E(ANGL)=2690.370 | | E(DIHE)=1833.074 E(IMPR)=185.276 E(VDW )=658.894 E(ELEC)=-21535.630 | | E(HARM)=0.000 E(CDIH)=20.475 E(NCS )=0.000 E(NOE )=96.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.064 E(kin)=48.254 temperature=2.706 | | Etotal =52.857 grad(E)=0.257 E(BOND)=48.783 E(ANGL)=43.601 | | E(DIHE)=15.196 E(IMPR)=8.529 E(VDW )=25.319 E(ELEC)=42.339 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=10.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4220.037 E(kin)=8890.317 temperature=498.503 | | Etotal =-13110.354 grad(E)=35.701 E(BOND)=3341.181 E(ANGL)=2640.820 | | E(DIHE)=1850.659 E(IMPR)=176.424 E(VDW )=801.059 E(ELEC)=-22037.371 | | E(HARM)=0.000 E(CDIH)=20.520 E(NCS )=0.000 E(NOE )=96.355 | | 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 700 steps ----------------------- | E(kin)+E(total)=682.522 E(kin)=84.756 temperature=4.752 | | Etotal =641.809 grad(E)=0.664 E(BOND)=81.224 E(ANGL)=110.191 | | E(DIHE)=20.848 E(IMPR)=15.979 E(VDW )=360.504 E(ELEC)=827.906 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=10.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3637.695 E(kin)=8875.260 temperature=497.658 | | Etotal =-12512.955 grad(E)=36.278 E(BOND)=3361.017 E(ANGL)=2653.886 | | E(DIHE)=1859.283 E(IMPR)=192.756 E(VDW )=689.712 E(ELEC)=-21387.782 | | E(HARM)=0.000 E(CDIH)=21.000 E(NCS )=0.000 E(NOE )=97.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3785.762 E(kin)=8898.140 temperature=498.941 | | Etotal =-12683.902 grad(E)=35.962 E(BOND)=3357.066 E(ANGL)=2643.442 | | E(DIHE)=1840.639 E(IMPR)=187.879 E(VDW )=645.350 E(ELEC)=-21479.443 | | E(HARM)=0.000 E(CDIH)=21.848 E(NCS )=0.000 E(NOE )=99.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.832 E(kin)=55.129 temperature=3.091 | | Etotal =99.986 grad(E)=0.187 E(BOND)=37.302 E(ANGL)=34.139 | | E(DIHE)=7.178 E(IMPR)=7.799 E(VDW )=23.276 E(ELEC)=71.173 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=9.604 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-4191.085 E(kin)=8890.839 temperature=498.532 | | Etotal =-13081.924 grad(E)=35.718 E(BOND)=3342.240 E(ANGL)=2640.995 | | E(DIHE)=1849.991 E(IMPR)=177.187 E(VDW )=790.678 E(ELEC)=-22000.176 | | E(HARM)=0.000 E(CDIH)=20.608 E(NCS )=0.000 E(NOE )=96.552 | | 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 750 steps ----------------------- | E(kin)+E(total)=668.454 E(kin)=83.133 temperature=4.661 | | Etotal =629.634 grad(E)=0.647 E(BOND)=79.158 E(ANGL)=106.821 | | E(DIHE)=20.380 E(IMPR)=15.828 E(VDW )=350.491 E(ELEC)=812.059 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=10.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3639.094 E(kin)=8929.478 temperature=500.698 | | Etotal =-12568.572 grad(E)=36.067 E(BOND)=3315.294 E(ANGL)=2726.702 | | E(DIHE)=1845.550 E(IMPR)=188.452 E(VDW )=635.071 E(ELEC)=-21397.212 | | E(HARM)=0.000 E(CDIH)=25.158 E(NCS )=0.000 E(NOE )=92.412 | | 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)=-3683.690 E(kin)=8918.561 temperature=500.086 | | Etotal =-12602.251 grad(E)=36.056 E(BOND)=3355.903 E(ANGL)=2650.293 | | E(DIHE)=1860.017 E(IMPR)=192.838 E(VDW )=629.343 E(ELEC)=-21407.369 | | E(HARM)=0.000 E(CDIH)=20.138 E(NCS )=0.000 E(NOE )=96.587 | | 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)=25.932 E(kin)=49.128 temperature=2.755 | | Etotal =49.994 grad(E)=0.173 E(BOND)=47.066 E(ANGL)=31.507 | | E(DIHE)=7.419 E(IMPR)=7.270 E(VDW )=19.538 E(ELEC)=27.374 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=4.641 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-4159.373 E(kin)=8892.571 temperature=498.629 | | Etotal =-13051.944 grad(E)=35.739 E(BOND)=3343.094 E(ANGL)=2641.576 | | E(DIHE)=1850.618 E(IMPR)=178.165 E(VDW )=780.595 E(ELEC)=-21963.125 | | E(HARM)=0.000 E(CDIH)=20.579 E(NCS )=0.000 E(NOE )=96.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=658.811 E(kin)=81.701 temperature=4.581 | | Etotal =620.725 grad(E)=0.633 E(BOND)=77.613 E(ANGL)=103.753 | | E(DIHE)=19.968 E(IMPR)=15.891 E(VDW )=341.636 E(ELEC)=799.289 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=10.507 | | 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 752957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3763.607 E(kin)=8863.560 temperature=497.002 | | Etotal =-12627.167 grad(E)=36.222 E(BOND)=3362.211 E(ANGL)=2689.282 | | E(DIHE)=1811.925 E(IMPR)=189.292 E(VDW )=671.192 E(ELEC)=-21484.421 | | E(HARM)=0.000 E(CDIH)=18.076 E(NCS )=0.000 E(NOE )=115.277 | | 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)=-3721.655 E(kin)=8932.781 temperature=500.884 | | Etotal =-12654.436 grad(E)=35.997 E(BOND)=3358.572 E(ANGL)=2663.209 | | E(DIHE)=1825.230 E(IMPR)=189.664 E(VDW )=674.488 E(ELEC)=-21490.163 | | E(HARM)=0.000 E(CDIH)=19.969 E(NCS )=0.000 E(NOE )=104.596 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.978 E(kin)=51.194 temperature=2.871 | | Etotal =53.419 grad(E)=0.238 E(BOND)=55.813 E(ANGL)=36.217 | | E(DIHE)=19.041 E(IMPR)=4.458 E(VDW )=32.458 E(ELEC)=34.335 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=10.465 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-4133.625 E(kin)=8894.936 temperature=498.762 | | Etotal =-13028.561 grad(E)=35.754 E(BOND)=3344.004 E(ANGL)=2642.849 | | E(DIHE)=1849.124 E(IMPR)=178.842 E(VDW )=774.353 E(ELEC)=-21935.304 | | E(HARM)=0.000 E(CDIH)=20.543 E(NCS )=0.000 E(NOE )=97.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=647.441 E(kin)=80.784 temperature=4.530 | | Etotal =609.550 grad(E)=0.620 E(BOND)=76.589 E(ANGL)=101.166 | | E(DIHE)=20.791 E(IMPR)=15.689 E(VDW )=332.468 E(ELEC)=783.413 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=10.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3759.472 E(kin)=9021.899 temperature=505.881 | | Etotal =-12781.370 grad(E)=35.868 E(BOND)=3280.635 E(ANGL)=2728.516 | | E(DIHE)=1841.756 E(IMPR)=186.267 E(VDW )=764.833 E(ELEC)=-21683.977 | | E(HARM)=0.000 E(CDIH)=22.569 E(NCS )=0.000 E(NOE )=78.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3734.662 E(kin)=8920.386 temperature=500.189 | | Etotal =-12655.048 grad(E)=35.941 E(BOND)=3364.794 E(ANGL)=2656.648 | | E(DIHE)=1836.001 E(IMPR)=184.788 E(VDW )=713.051 E(ELEC)=-21530.268 | | E(HARM)=0.000 E(CDIH)=21.930 E(NCS )=0.000 E(NOE )=98.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.789 E(kin)=65.852 temperature=3.692 | | Etotal =74.413 grad(E)=0.290 E(BOND)=44.880 E(ANGL)=35.595 | | E(DIHE)=7.543 E(IMPR)=8.909 E(VDW )=29.537 E(ELEC)=76.213 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=12.835 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-4111.460 E(kin)=8896.350 temperature=498.841 | | Etotal =-13007.810 grad(E)=35.765 E(BOND)=3345.159 E(ANGL)=2643.615 | | E(DIHE)=1848.395 E(IMPR)=179.172 E(VDW )=770.948 E(ELEC)=-21912.802 | | E(HARM)=0.000 E(CDIH)=20.620 E(NCS )=0.000 E(NOE )=97.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=635.870 E(kin)=80.240 temperature=4.499 | | Etotal =598.780 grad(E)=0.608 E(BOND)=75.330 E(ANGL)=98.723 | | E(DIHE)=20.505 E(IMPR)=15.451 E(VDW )=323.480 E(ELEC)=767.183 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=10.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3913.420 E(kin)=8875.591 temperature=497.677 | | Etotal =-12789.011 grad(E)=35.912 E(BOND)=3316.989 E(ANGL)=2578.748 | | E(DIHE)=1840.608 E(IMPR)=173.924 E(VDW )=774.150 E(ELEC)=-21582.714 | | E(HARM)=0.000 E(CDIH)=17.533 E(NCS )=0.000 E(NOE )=91.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3860.446 E(kin)=8932.801 temperature=500.885 | | Etotal =-12793.247 grad(E)=35.793 E(BOND)=3341.904 E(ANGL)=2657.308 | | E(DIHE)=1824.707 E(IMPR)=182.842 E(VDW )=732.895 E(ELEC)=-21648.334 | | E(HARM)=0.000 E(CDIH)=20.882 E(NCS )=0.000 E(NOE )=94.549 | | 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)=29.011 E(kin)=59.043 temperature=3.311 | | Etotal =61.030 grad(E)=0.287 E(BOND)=50.803 E(ANGL)=48.995 | | E(DIHE)=7.360 E(IMPR)=5.779 E(VDW )=24.961 E(ELEC)=49.679 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=11.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-4098.249 E(kin)=8898.269 temperature=498.948 | | Etotal =-12996.518 grad(E)=35.766 E(BOND)=3344.988 E(ANGL)=2644.336 | | E(DIHE)=1847.149 E(IMPR)=179.365 E(VDW )=768.945 E(ELEC)=-21898.883 | | E(HARM)=0.000 E(CDIH)=20.634 E(NCS )=0.000 E(NOE )=96.949 | | 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 950 steps ----------------------- | E(kin)+E(total)=621.479 E(kin)=79.682 temperature=4.468 | | Etotal =584.943 grad(E)=0.595 E(BOND)=74.245 E(ANGL)=96.794 | | E(DIHE)=20.716 E(IMPR)=15.120 E(VDW )=315.019 E(ELEC)=749.140 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=10.846 | | 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 759521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3770.924 E(kin)=8889.480 temperature=498.456 | | Etotal =-12660.404 grad(E)=35.847 E(BOND)=3337.790 E(ANGL)=2619.783 | | E(DIHE)=1855.710 E(IMPR)=188.964 E(VDW )=756.622 E(ELEC)=-21518.791 | | E(HARM)=0.000 E(CDIH)=11.018 E(NCS )=0.000 E(NOE )=88.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3799.632 E(kin)=8898.609 temperature=498.967 | | Etotal =-12698.241 grad(E)=35.896 E(BOND)=3360.550 E(ANGL)=2617.710 | | E(DIHE)=1844.739 E(IMPR)=181.904 E(VDW )=738.750 E(ELEC)=-21558.097 | | E(HARM)=0.000 E(CDIH)=19.714 E(NCS )=0.000 E(NOE )=96.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.249 E(kin)=63.758 temperature=3.575 | | Etotal =64.295 grad(E)=0.382 E(BOND)=41.996 E(ANGL)=53.394 | | E(DIHE)=5.678 E(IMPR)=6.171 E(VDW )=29.755 E(ELEC)=68.797 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=8.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-4083.318 E(kin)=8898.286 temperature=498.949 | | Etotal =-12981.604 grad(E)=35.773 E(BOND)=3345.766 E(ANGL)=2643.005 | | E(DIHE)=1847.028 E(IMPR)=179.492 E(VDW )=767.435 E(ELEC)=-21881.843 | | E(HARM)=0.000 E(CDIH)=20.588 E(NCS )=0.000 E(NOE )=96.926 | | 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 1000 steps ----------------------- | E(kin)+E(total)=609.306 E(kin)=78.962 temperature=4.428 | | Etotal =574.006 grad(E)=0.587 E(BOND)=73.051 E(ANGL)=95.272 | | E(DIHE)=20.238 E(IMPR)=14.812 E(VDW )=307.185 E(ELEC)=734.100 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=10.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3782.338 E(kin)=8938.356 temperature=501.196 | | Etotal =-12720.694 grad(E)=35.953 E(BOND)=3395.381 E(ANGL)=2607.925 | | E(DIHE)=1819.621 E(IMPR)=196.034 E(VDW )=605.444 E(ELEC)=-21451.674 | | E(HARM)=0.000 E(CDIH)=23.288 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3751.296 E(kin)=8919.973 temperature=500.165 | | Etotal =-12671.269 grad(E)=35.941 E(BOND)=3357.227 E(ANGL)=2588.134 | | E(DIHE)=1837.504 E(IMPR)=189.268 E(VDW )=718.273 E(ELEC)=-21477.003 | | E(HARM)=0.000 E(CDIH)=21.153 E(NCS )=0.000 E(NOE )=94.175 | | 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)=27.742 E(kin)=54.952 temperature=3.081 | | Etotal =57.813 grad(E)=0.184 E(BOND)=39.925 E(ANGL)=27.608 | | E(DIHE)=10.352 E(IMPR)=6.839 E(VDW )=60.094 E(ELEC)=50.902 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=8.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-4067.507 E(kin)=8899.319 temperature=499.007 | | Etotal =-12966.826 grad(E)=35.781 E(BOND)=3346.312 E(ANGL)=2640.392 | | E(DIHE)=1846.575 E(IMPR)=179.958 E(VDW )=765.094 E(ELEC)=-21862.565 | | E(HARM)=0.000 E(CDIH)=20.615 E(NCS )=0.000 E(NOE )=96.795 | | 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 1050 steps ----------------------- | E(kin)+E(total)=598.842 E(kin)=78.123 temperature=4.381 | | Etotal =564.199 grad(E)=0.576 E(BOND)=71.862 E(ANGL)=93.901 | | E(DIHE)=19.982 E(IMPR)=14.680 E(VDW )=300.252 E(ELEC)=721.663 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=10.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3885.686 E(kin)=8943.013 temperature=501.457 | | Etotal =-12828.698 grad(E)=35.449 E(BOND)=3271.097 E(ANGL)=2595.103 | | E(DIHE)=1817.207 E(IMPR)=188.194 E(VDW )=759.095 E(ELEC)=-21599.042 | | E(HARM)=0.000 E(CDIH)=41.781 E(NCS )=0.000 E(NOE )=97.868 | | 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)=-3872.370 E(kin)=8929.519 temperature=500.701 | | Etotal =-12801.889 grad(E)=35.723 E(BOND)=3318.485 E(ANGL)=2639.724 | | E(DIHE)=1816.632 E(IMPR)=189.979 E(VDW )=749.969 E(ELEC)=-21631.621 | | E(HARM)=0.000 E(CDIH)=23.585 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)=30.532 E(kin)=48.569 temperature=2.723 | | Etotal =47.235 grad(E)=0.276 E(BOND)=36.026 E(ANGL)=30.166 | | E(DIHE)=7.800 E(IMPR)=8.997 E(VDW )=48.629 E(ELEC)=67.721 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=6.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4058.637 E(kin)=8900.691 temperature=499.084 | | Etotal =-12959.329 grad(E)=35.778 E(BOND)=3345.047 E(ANGL)=2640.361 | | E(DIHE)=1845.214 E(IMPR)=180.413 E(VDW )=764.407 E(ELEC)=-21852.068 | | E(HARM)=0.000 E(CDIH)=20.750 E(NCS )=0.000 E(NOE )=96.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=586.520 E(kin)=77.283 temperature=4.333 | | Etotal =552.388 grad(E)=0.566 E(BOND)=70.866 E(ANGL)=91.967 | | E(DIHE)=20.562 E(IMPR)=14.620 E(VDW )=293.548 E(ELEC)=706.857 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=10.563 | | 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 763340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3827.070 E(kin)=8920.691 temperature=500.206 | | Etotal =-12747.761 grad(E)=35.342 E(BOND)=3296.824 E(ANGL)=2546.595 | | E(DIHE)=1815.439 E(IMPR)=200.991 E(VDW )=629.337 E(ELEC)=-21364.156 | | E(HARM)=0.000 E(CDIH)=19.255 E(NCS )=0.000 E(NOE )=107.953 | | 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)=-3858.892 E(kin)=8908.218 temperature=499.506 | | Etotal =-12767.109 grad(E)=35.701 E(BOND)=3322.455 E(ANGL)=2610.089 | | E(DIHE)=1823.428 E(IMPR)=191.803 E(VDW )=676.706 E(ELEC)=-21511.471 | | E(HARM)=0.000 E(CDIH)=22.167 E(NCS )=0.000 E(NOE )=97.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.236 E(kin)=55.516 temperature=3.113 | | Etotal =62.537 grad(E)=0.354 E(BOND)=37.424 E(ANGL)=42.625 | | E(DIHE)=11.943 E(IMPR)=7.089 E(VDW )=63.524 E(ELEC)=90.177 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=8.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-4049.953 E(kin)=8901.018 temperature=499.103 | | Etotal =-12950.971 grad(E)=35.775 E(BOND)=3344.065 E(ANGL)=2639.045 | | E(DIHE)=1844.266 E(IMPR)=180.908 E(VDW )=760.593 E(ELEC)=-21837.259 | | E(HARM)=0.000 E(CDIH)=20.811 E(NCS )=0.000 E(NOE )=96.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=575.100 E(kin)=76.481 temperature=4.288 | | Etotal =541.824 grad(E)=0.558 E(BOND)=69.898 E(ANGL)=90.594 | | E(DIHE)=20.745 E(IMPR)=14.561 E(VDW )=287.957 E(ELEC)=695.055 | | E(HARM)=0.000 E(CDIH)=5.670 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 | ------------------------------------------------------------------------------- NBONDS: found 764218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3738.235 E(kin)=8944.830 temperature=501.559 | | Etotal =-12683.065 grad(E)=35.505 E(BOND)=3302.279 E(ANGL)=2654.490 | | E(DIHE)=1816.358 E(IMPR)=193.362 E(VDW )=583.189 E(ELEC)=-21345.823 | | E(HARM)=0.000 E(CDIH)=22.661 E(NCS )=0.000 E(NOE )=90.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3789.745 E(kin)=8907.906 temperature=499.489 | | Etotal =-12697.652 grad(E)=35.743 E(BOND)=3310.757 E(ANGL)=2615.844 | | E(DIHE)=1823.012 E(IMPR)=193.258 E(VDW )=615.532 E(ELEC)=-21372.700 | | E(HARM)=0.000 E(CDIH)=22.755 E(NCS )=0.000 E(NOE )=93.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.988 E(kin)=56.207 temperature=3.152 | | Etotal =64.231 grad(E)=0.379 E(BOND)=36.425 E(ANGL)=48.234 | | E(DIHE)=10.314 E(IMPR)=6.085 E(VDW )=29.860 E(ELEC)=39.971 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=11.466 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-4039.111 E(kin)=8901.305 temperature=499.119 | | Etotal =-12940.416 grad(E)=35.773 E(BOND)=3342.677 E(ANGL)=2638.079 | | E(DIHE)=1843.381 E(IMPR)=181.423 E(VDW )=754.549 E(ELEC)=-21817.902 | | E(HARM)=0.000 E(CDIH)=20.892 E(NCS )=0.000 E(NOE )=96.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=565.410 E(kin)=75.757 temperature=4.248 | | Etotal =532.987 grad(E)=0.552 E(BOND)=69.150 E(ANGL)=89.352 | | E(DIHE)=20.854 E(IMPR)=14.520 E(VDW )=283.446 E(ELEC)=686.772 | | E(HARM)=0.000 E(CDIH)=5.640 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 764918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3821.817 E(kin)=8929.234 temperature=500.685 | | Etotal =-12751.051 grad(E)=35.579 E(BOND)=3322.917 E(ANGL)=2616.490 | | E(DIHE)=1815.933 E(IMPR)=192.795 E(VDW )=634.897 E(ELEC)=-21463.510 | | E(HARM)=0.000 E(CDIH)=28.623 E(NCS )=0.000 E(NOE )=100.804 | | 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)=-3760.970 E(kin)=8927.428 temperature=500.583 | | Etotal =-12688.398 grad(E)=35.720 E(BOND)=3308.136 E(ANGL)=2629.004 | | E(DIHE)=1821.185 E(IMPR)=196.393 E(VDW )=647.385 E(ELEC)=-21416.423 | | E(HARM)=0.000 E(CDIH)=23.980 E(NCS )=0.000 E(NOE )=101.942 | | 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)=46.986 E(kin)=55.475 temperature=3.111 | | Etotal =74.219 grad(E)=0.347 E(BOND)=46.296 E(ANGL)=44.745 | | E(DIHE)=13.193 E(IMPR)=9.101 E(VDW )=45.555 E(ELEC)=82.859 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=7.031 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-4027.985 E(kin)=8902.350 temperature=499.177 | | Etotal =-12930.336 grad(E)=35.771 E(BOND)=3341.295 E(ANGL)=2637.716 | | E(DIHE)=1842.493 E(IMPR)=182.022 E(VDW )=750.263 E(ELEC)=-21801.843 | | E(HARM)=0.000 E(CDIH)=21.016 E(NCS )=0.000 E(NOE )=96.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=556.741 E(kin)=75.225 temperature=4.218 | | Etotal =524.758 grad(E)=0.545 E(BOND)=68.717 E(ANGL)=88.021 | | E(DIHE)=21.057 E(IMPR)=14.639 E(VDW )=278.661 E(ELEC)=677.683 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=10.465 | | 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 765713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3704.493 E(kin)=8868.679 temperature=497.289 | | Etotal =-12573.172 grad(E)=35.928 E(BOND)=3342.195 E(ANGL)=2642.742 | | E(DIHE)=1835.857 E(IMPR)=202.539 E(VDW )=645.717 E(ELEC)=-21351.378 | | E(HARM)=0.000 E(CDIH)=16.874 E(NCS )=0.000 E(NOE )=92.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3746.859 E(kin)=8902.855 temperature=499.206 | | Etotal =-12649.715 grad(E)=35.672 E(BOND)=3317.417 E(ANGL)=2591.521 | | E(DIHE)=1830.331 E(IMPR)=196.456 E(VDW )=646.071 E(ELEC)=-21342.967 | | E(HARM)=0.000 E(CDIH)=21.706 E(NCS )=0.000 E(NOE )=89.750 | | 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)=40.404 E(kin)=56.498 temperature=3.168 | | Etotal =63.980 grad(E)=0.287 E(BOND)=51.041 E(ANGL)=46.363 | | E(DIHE)=6.142 E(IMPR)=4.727 E(VDW )=22.181 E(ELEC)=42.467 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=8.266 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-4017.173 E(kin)=8902.370 temperature=499.178 | | Etotal =-12919.542 grad(E)=35.767 E(BOND)=3340.377 E(ANGL)=2635.939 | | E(DIHE)=1842.025 E(IMPR)=182.577 E(VDW )=746.255 E(ELEC)=-21784.194 | | E(HARM)=0.000 E(CDIH)=21.043 E(NCS )=0.000 E(NOE )=96.436 | | 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 1300 steps ----------------------- | E(kin)+E(total)=548.657 E(kin)=74.592 temperature=4.183 | | Etotal =517.542 grad(E)=0.538 E(BOND)=68.277 E(ANGL)=87.243 | | E(DIHE)=20.815 E(IMPR)=14.650 E(VDW )=274.018 E(ELEC)=670.408 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=10.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3650.685 E(kin)=8881.605 temperature=498.014 | | Etotal =-12532.290 grad(E)=35.935 E(BOND)=3376.892 E(ANGL)=2595.875 | | E(DIHE)=1841.682 E(IMPR)=185.614 E(VDW )=704.139 E(ELEC)=-21347.378 | | E(HARM)=0.000 E(CDIH)=17.365 E(NCS )=0.000 E(NOE )=93.521 | | 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)=-3659.240 E(kin)=8910.625 temperature=499.641 | | Etotal =-12569.865 grad(E)=35.740 E(BOND)=3304.691 E(ANGL)=2597.815 | | E(DIHE)=1828.613 E(IMPR)=196.882 E(VDW )=692.913 E(ELEC)=-21309.143 | | E(HARM)=0.000 E(CDIH)=20.374 E(NCS )=0.000 E(NOE )=97.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.775 E(kin)=41.239 temperature=2.312 | | Etotal =38.987 grad(E)=0.166 E(BOND)=43.815 E(ANGL)=34.516 | | E(DIHE)=9.263 E(IMPR)=7.794 E(VDW )=25.833 E(ELEC)=29.226 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=9.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4003.916 E(kin)=8902.676 temperature=499.196 | | Etotal =-12906.591 grad(E)=35.766 E(BOND)=3339.055 E(ANGL)=2634.527 | | E(DIHE)=1841.528 E(IMPR)=183.107 E(VDW )=744.280 E(ELEC)=-21766.600 | | E(HARM)=0.000 E(CDIH)=21.018 E(NCS )=0.000 E(NOE )=96.494 | | 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 1350 steps ----------------------- | E(kin)+E(total)=542.636 E(kin)=73.643 temperature=4.129 | | Etotal =512.198 grad(E)=0.529 E(BOND)=67.865 E(ANGL)=86.171 | | E(DIHE)=20.659 E(IMPR)=14.705 E(VDW )=269.130 E(ELEC)=663.989 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=10.460 | | 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 766227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3715.991 E(kin)=8873.250 temperature=497.546 | | Etotal =-12589.241 grad(E)=35.641 E(BOND)=3375.764 E(ANGL)=2585.391 | | E(DIHE)=1861.731 E(IMPR)=199.860 E(VDW )=553.606 E(ELEC)=-21278.718 | | E(HARM)=0.000 E(CDIH)=16.159 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3703.045 E(kin)=8923.880 temperature=500.385 | | Etotal =-12626.925 grad(E)=35.677 E(BOND)=3305.305 E(ANGL)=2621.623 | | E(DIHE)=1834.691 E(IMPR)=184.049 E(VDW )=639.246 E(ELEC)=-21321.535 | | E(HARM)=0.000 E(CDIH)=22.594 E(NCS )=0.000 E(NOE )=87.102 | | 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)=43.170 E(kin)=52.773 temperature=2.959 | | Etotal =63.136 grad(E)=0.241 E(BOND)=53.868 E(ANGL)=42.415 | | E(DIHE)=14.842 E(IMPR)=6.206 E(VDW )=59.288 E(ELEC)=45.690 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=10.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3993.171 E(kin)=8903.433 temperature=499.238 | | Etotal =-12896.603 grad(E)=35.763 E(BOND)=3337.850 E(ANGL)=2634.066 | | E(DIHE)=1841.284 E(IMPR)=183.140 E(VDW )=740.528 E(ELEC)=-21750.705 | | E(HARM)=0.000 E(CDIH)=21.074 E(NCS )=0.000 E(NOE )=96.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=535.837 E(kin)=73.107 temperature=4.099 | | Etotal =505.780 grad(E)=0.522 E(BOND)=67.705 E(ANGL)=85.030 | | E(DIHE)=20.519 E(IMPR)=14.489 E(VDW )=265.235 E(ELEC)=657.291 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=10.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3626.762 E(kin)=8906.007 temperature=499.382 | | Etotal =-12532.768 grad(E)=35.658 E(BOND)=3342.309 E(ANGL)=2606.837 | | E(DIHE)=1823.854 E(IMPR)=189.608 E(VDW )=568.532 E(ELEC)=-21199.128 | | E(HARM)=0.000 E(CDIH)=26.405 E(NCS )=0.000 E(NOE )=108.815 | | 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)=-3682.840 E(kin)=8907.315 temperature=499.456 | | Etotal =-12590.154 grad(E)=35.632 E(BOND)=3289.558 E(ANGL)=2611.161 | | E(DIHE)=1847.671 E(IMPR)=192.210 E(VDW )=584.204 E(ELEC)=-21232.259 | | E(HARM)=0.000 E(CDIH)=18.665 E(NCS )=0.000 E(NOE )=98.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.884 E(kin)=46.044 temperature=2.582 | | Etotal =59.498 grad(E)=0.120 E(BOND)=45.065 E(ANGL)=37.073 | | E(DIHE)=18.430 E(IMPR)=7.783 E(VDW )=18.716 E(ELEC)=38.720 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=6.475 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3982.469 E(kin)=8903.567 temperature=499.245 | | Etotal =-12886.036 grad(E)=35.759 E(BOND)=3336.184 E(ANGL)=2633.276 | | E(DIHE)=1841.504 E(IMPR)=183.453 E(VDW )=735.138 E(ELEC)=-21732.827 | | E(HARM)=0.000 E(CDIH)=20.991 E(NCS )=0.000 E(NOE )=96.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=529.606 E(kin)=72.346 temperature=4.057 | | Etotal =500.241 grad(E)=0.514 E(BOND)=67.628 E(ANGL)=83.939 | | E(DIHE)=20.484 E(IMPR)=14.405 E(VDW )=262.201 E(ELEC)=652.790 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=10.507 | | 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 764424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3687.618 E(kin)=8914.819 temperature=499.876 | | Etotal =-12602.438 grad(E)=35.953 E(BOND)=3289.452 E(ANGL)=2659.692 | | E(DIHE)=1807.364 E(IMPR)=198.335 E(VDW )=611.164 E(ELEC)=-21288.204 | | E(HARM)=0.000 E(CDIH)=21.900 E(NCS )=0.000 E(NOE )=97.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3642.256 E(kin)=8925.496 temperature=500.475 | | Etotal =-12567.752 grad(E)=35.743 E(BOND)=3302.848 E(ANGL)=2602.054 | | E(DIHE)=1817.331 E(IMPR)=195.484 E(VDW )=587.123 E(ELEC)=-21195.698 | | E(HARM)=0.000 E(CDIH)=21.506 E(NCS )=0.000 E(NOE )=101.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.586 E(kin)=41.657 temperature=2.336 | | Etotal =48.645 grad(E)=0.173 E(BOND)=43.498 E(ANGL)=28.758 | | E(DIHE)=8.639 E(IMPR)=5.149 E(VDW )=43.166 E(ELEC)=74.299 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=6.360 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3971.129 E(kin)=8904.298 temperature=499.286 | | Etotal =-12875.427 grad(E)=35.758 E(BOND)=3335.073 E(ANGL)=2632.235 | | E(DIHE)=1840.699 E(IMPR)=183.854 E(VDW )=730.204 E(ELEC)=-21714.923 | | E(HARM)=0.000 E(CDIH)=21.008 E(NCS )=0.000 E(NOE )=96.422 | | 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 1500 steps ----------------------- | E(kin)+E(total)=524.294 E(kin)=71.643 temperature=4.017 | | Etotal =495.220 grad(E)=0.506 E(BOND)=67.231 E(ANGL)=82.884 | | E(DIHE)=20.662 E(IMPR)=14.357 E(VDW )=259.280 E(ELEC)=649.161 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=10.440 | | 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 763805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3704.809 E(kin)=8928.774 temperature=500.659 | | Etotal =-12633.583 grad(E)=35.985 E(BOND)=3315.452 E(ANGL)=2619.399 | | E(DIHE)=1799.419 E(IMPR)=175.397 E(VDW )=584.277 E(ELEC)=-21244.778 | | E(HARM)=0.000 E(CDIH)=23.682 E(NCS )=0.000 E(NOE )=93.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3666.711 E(kin)=8919.820 temperature=500.157 | | Etotal =-12586.532 grad(E)=35.806 E(BOND)=3313.979 E(ANGL)=2618.599 | | E(DIHE)=1813.822 E(IMPR)=189.707 E(VDW )=614.343 E(ELEC)=-21253.132 | | E(HARM)=0.000 E(CDIH)=22.185 E(NCS )=0.000 E(NOE )=93.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.802 E(kin)=54.905 temperature=3.079 | | Etotal =66.349 grad(E)=0.201 E(BOND)=48.022 E(ANGL)=42.325 | | E(DIHE)=7.032 E(IMPR)=7.791 E(VDW )=35.657 E(ELEC)=21.684 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=8.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3961.309 E(kin)=8904.798 temperature=499.315 | | Etotal =-12866.108 grad(E)=35.760 E(BOND)=3334.393 E(ANGL)=2631.796 | | E(DIHE)=1839.832 E(IMPR)=184.043 E(VDW )=726.467 E(ELEC)=-21700.026 | | E(HARM)=0.000 E(CDIH)=21.046 E(NCS )=0.000 E(NOE )=96.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=518.620 E(kin)=71.218 temperature=3.993 | | Etotal =489.978 grad(E)=0.499 E(BOND)=66.802 E(ANGL)=81.926 | | E(DIHE)=20.912 E(IMPR)=14.231 E(VDW )=255.964 E(ELEC)=643.808 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=10.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3585.235 E(kin)=8974.762 temperature=503.238 | | Etotal =-12559.997 grad(E)=35.643 E(BOND)=3217.614 E(ANGL)=2632.239 | | E(DIHE)=1806.039 E(IMPR)=188.048 E(VDW )=596.115 E(ELEC)=-21109.331 | | E(HARM)=0.000 E(CDIH)=16.922 E(NCS )=0.000 E(NOE )=92.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3659.937 E(kin)=8902.809 temperature=499.203 | | Etotal =-12562.745 grad(E)=35.758 E(BOND)=3298.414 E(ANGL)=2590.483 | | E(DIHE)=1808.350 E(IMPR)=190.192 E(VDW )=629.626 E(ELEC)=-21192.698 | | E(HARM)=0.000 E(CDIH)=19.615 E(NCS )=0.000 E(NOE )=93.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.095 E(kin)=54.619 temperature=3.063 | | Etotal =65.739 grad(E)=0.217 E(BOND)=56.416 E(ANGL)=34.293 | | E(DIHE)=10.011 E(IMPR)=5.839 E(VDW )=33.422 E(ELEC)=52.684 | | E(HARM)=0.000 E(CDIH)=4.884 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 1600 steps ----------------------------- | E(kin)+E(total)=-3951.891 E(kin)=8904.736 temperature=499.311 | | Etotal =-12856.627 grad(E)=35.760 E(BOND)=3333.268 E(ANGL)=2630.505 | | E(DIHE)=1838.848 E(IMPR)=184.235 E(VDW )=723.440 E(ELEC)=-21684.172 | | E(HARM)=0.000 E(CDIH)=21.001 E(NCS )=0.000 E(NOE )=96.247 | | 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 1600 steps ----------------------- | E(kin)+E(total)=513.189 E(kin)=70.759 temperature=3.968 | | Etotal =485.281 grad(E)=0.493 E(BOND)=66.796 E(ANGL)=81.182 | | E(DIHE)=21.372 E(IMPR)=14.085 E(VDW )=252.565 E(ELEC)=639.855 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=10.302 | | 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 761566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3602.734 E(kin)=8997.186 temperature=504.495 | | Etotal =-12599.920 grad(E)=35.433 E(BOND)=3279.698 E(ANGL)=2634.703 | | E(DIHE)=1796.183 E(IMPR)=193.605 E(VDW )=593.453 E(ELEC)=-21195.352 | | E(HARM)=0.000 E(CDIH)=15.911 E(NCS )=0.000 E(NOE )=81.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3603.070 E(kin)=8919.341 temperature=500.130 | | Etotal =-12522.411 grad(E)=35.718 E(BOND)=3285.474 E(ANGL)=2599.958 | | E(DIHE)=1818.878 E(IMPR)=185.030 E(VDW )=575.935 E(ELEC)=-21107.949 | | E(HARM)=0.000 E(CDIH)=20.333 E(NCS )=0.000 E(NOE )=99.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.246 E(kin)=57.147 temperature=3.204 | | Etotal =57.211 grad(E)=0.275 E(BOND)=50.581 E(ANGL)=39.381 | | E(DIHE)=8.842 E(IMPR)=7.377 E(VDW )=38.528 E(ELEC)=38.313 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=7.580 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3941.321 E(kin)=8905.179 temperature=499.336 | | Etotal =-12846.500 grad(E)=35.758 E(BOND)=3331.820 E(ANGL)=2629.579 | | E(DIHE)=1838.243 E(IMPR)=184.259 E(VDW )=718.971 E(ELEC)=-21666.711 | | E(HARM)=0.000 E(CDIH)=20.981 E(NCS )=0.000 E(NOE )=96.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=508.887 E(kin)=70.430 temperature=3.949 | | Etotal =481.397 grad(E)=0.488 E(BOND)=66.866 E(ANGL)=80.406 | | E(DIHE)=21.378 E(IMPR)=13.930 E(VDW )=250.080 E(ELEC)=637.816 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=10.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3619.770 E(kin)=8954.898 temperature=502.124 | | Etotal =-12574.668 grad(E)=35.392 E(BOND)=3216.384 E(ANGL)=2557.150 | | E(DIHE)=1834.442 E(IMPR)=183.377 E(VDW )=595.418 E(ELEC)=-21091.414 | | E(HARM)=0.000 E(CDIH)=30.973 E(NCS )=0.000 E(NOE )=99.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3656.037 E(kin)=8918.159 temperature=500.064 | | Etotal =-12574.196 grad(E)=35.623 E(BOND)=3277.876 E(ANGL)=2608.172 | | E(DIHE)=1822.597 E(IMPR)=187.550 E(VDW )=620.409 E(ELEC)=-21202.494 | | E(HARM)=0.000 E(CDIH)=19.900 E(NCS )=0.000 E(NOE )=91.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.246 E(kin)=66.306 temperature=3.718 | | Etotal =76.945 grad(E)=0.207 E(BOND)=47.811 E(ANGL)=41.880 | | E(DIHE)=11.937 E(IMPR)=7.649 E(VDW )=26.118 E(ELEC)=39.323 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=5.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3932.930 E(kin)=8905.561 temperature=499.357 | | Etotal =-12838.491 grad(E)=35.754 E(BOND)=3330.234 E(ANGL)=2628.949 | | E(DIHE)=1837.783 E(IMPR)=184.356 E(VDW )=716.072 E(ELEC)=-21653.058 | | E(HARM)=0.000 E(CDIH)=20.949 E(NCS )=0.000 E(NOE )=96.224 | | 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 1700 steps ----------------------- | E(kin)+E(total)=503.733 E(kin)=70.346 temperature=3.944 | | Etotal =476.673 grad(E)=0.482 E(BOND)=67.007 E(ANGL)=79.622 | | E(DIHE)=21.325 E(IMPR)=13.798 E(VDW )=246.978 E(ELEC)=633.279 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=10.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3681.409 E(kin)=8928.088 temperature=500.620 | | Etotal =-12609.497 grad(E)=35.702 E(BOND)=3251.172 E(ANGL)=2611.648 | | E(DIHE)=1799.640 E(IMPR)=197.354 E(VDW )=590.023 E(ELEC)=-21172.885 | | E(HARM)=0.000 E(CDIH)=19.833 E(NCS )=0.000 E(NOE )=93.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3640.107 E(kin)=8924.884 temperature=500.441 | | Etotal =-12564.990 grad(E)=35.645 E(BOND)=3272.974 E(ANGL)=2623.297 | | E(DIHE)=1809.717 E(IMPR)=188.134 E(VDW )=553.175 E(ELEC)=-21130.371 | | E(HARM)=0.000 E(CDIH)=23.796 E(NCS )=0.000 E(NOE )=94.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.662 E(kin)=46.400 temperature=2.602 | | Etotal =52.940 grad(E)=0.183 E(BOND)=43.522 E(ANGL)=28.928 | | E(DIHE)=7.690 E(IMPR)=7.388 E(VDW )=28.735 E(ELEC)=29.547 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3924.564 E(kin)=8906.113 temperature=499.388 | | Etotal =-12830.676 grad(E)=35.751 E(BOND)=3328.598 E(ANGL)=2628.788 | | E(DIHE)=1836.981 E(IMPR)=184.464 E(VDW )=711.417 E(ELEC)=-21638.124 | | E(HARM)=0.000 E(CDIH)=21.031 E(NCS )=0.000 E(NOE )=96.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=498.898 E(kin)=69.850 temperature=3.917 | | Etotal =472.104 grad(E)=0.477 E(BOND)=67.132 E(ANGL)=78.634 | | E(DIHE)=21.571 E(IMPR)=13.671 E(VDW )=244.981 E(ELEC)=630.231 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=10.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3573.331 E(kin)=8898.503 temperature=498.962 | | Etotal =-12471.834 grad(E)=35.639 E(BOND)=3222.796 E(ANGL)=2605.415 | | E(DIHE)=1828.226 E(IMPR)=187.604 E(VDW )=676.763 E(ELEC)=-21110.252 | | E(HARM)=0.000 E(CDIH)=23.552 E(NCS )=0.000 E(NOE )=94.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3661.384 E(kin)=8902.957 temperature=499.211 | | Etotal =-12564.341 grad(E)=35.623 E(BOND)=3277.232 E(ANGL)=2595.914 | | E(DIHE)=1829.446 E(IMPR)=191.517 E(VDW )=600.989 E(ELEC)=-21173.515 | | E(HARM)=0.000 E(CDIH)=20.529 E(NCS )=0.000 E(NOE )=93.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.599 E(kin)=39.888 temperature=2.237 | | Etotal =63.965 grad(E)=0.153 E(BOND)=41.357 E(ANGL)=39.215 | | E(DIHE)=14.934 E(IMPR)=7.261 E(VDW )=39.011 E(ELEC)=34.838 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=7.500 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3917.253 E(kin)=8906.025 temperature=499.383 | | Etotal =-12823.278 grad(E)=35.748 E(BOND)=3327.171 E(ANGL)=2627.875 | | E(DIHE)=1836.771 E(IMPR)=184.660 E(VDW )=708.350 E(ELEC)=-21625.218 | | E(HARM)=0.000 E(CDIH)=21.017 E(NCS )=0.000 E(NOE )=96.096 | | 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 1800 steps ----------------------- | E(kin)+E(total)=493.868 E(kin)=69.195 temperature=3.880 | | Etotal =467.675 grad(E)=0.471 E(BOND)=67.085 E(ANGL)=77.997 | | E(DIHE)=21.450 E(IMPR)=13.583 E(VDW )=242.322 E(ELEC)=626.116 | | E(HARM)=0.000 E(CDIH)=5.709 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 761529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3633.362 E(kin)=8830.929 temperature=495.172 | | Etotal =-12464.290 grad(E)=35.316 E(BOND)=3231.900 E(ANGL)=2636.424 | | E(DIHE)=1800.000 E(IMPR)=205.403 E(VDW )=602.758 E(ELEC)=-21035.883 | | E(HARM)=0.000 E(CDIH)=15.272 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)=-3638.109 E(kin)=8922.215 temperature=500.291 | | Etotal =-12560.324 grad(E)=35.606 E(BOND)=3273.479 E(ANGL)=2600.323 | | E(DIHE)=1818.576 E(IMPR)=198.377 E(VDW )=605.448 E(ELEC)=-21167.018 | | E(HARM)=0.000 E(CDIH)=18.572 E(NCS )=0.000 E(NOE )=91.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.891 E(kin)=62.093 temperature=3.482 | | Etotal =75.011 grad(E)=0.165 E(BOND)=43.540 E(ANGL)=42.009 | | E(DIHE)=10.157 E(IMPR)=7.646 E(VDW )=31.906 E(ELEC)=54.171 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=5.392 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3909.709 E(kin)=8906.463 temperature=499.408 | | Etotal =-12816.171 grad(E)=35.744 E(BOND)=3325.720 E(ANGL)=2627.130 | | E(DIHE)=1836.280 E(IMPR)=185.031 E(VDW )=705.569 E(ELEC)=-21612.834 | | E(HARM)=0.000 E(CDIH)=20.951 E(NCS )=0.000 E(NOE )=95.983 | | 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 1850 steps ----------------------- | E(kin)+E(total)=489.337 E(kin)=69.063 temperature=3.873 | | Etotal =463.442 grad(E)=0.466 E(BOND)=67.125 E(ANGL)=77.374 | | E(DIHE)=21.428 E(IMPR)=13.640 E(VDW )=239.664 E(ELEC)=622.114 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=9.981 | | 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 760937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3507.444 E(kin)=8906.726 temperature=499.423 | | Etotal =-12414.170 grad(E)=35.735 E(BOND)=3329.439 E(ANGL)=2546.657 | | E(DIHE)=1818.938 E(IMPR)=196.499 E(VDW )=668.488 E(ELEC)=-21093.818 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=102.434 | | 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)=-3564.633 E(kin)=8904.387 temperature=499.291 | | Etotal =-12469.019 grad(E)=35.668 E(BOND)=3291.603 E(ANGL)=2606.613 | | E(DIHE)=1808.576 E(IMPR)=202.161 E(VDW )=633.018 E(ELEC)=-21125.655 | | E(HARM)=0.000 E(CDIH)=20.042 E(NCS )=0.000 E(NOE )=94.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.607 E(kin)=51.466 temperature=2.886 | | Etotal =60.265 grad(E)=0.309 E(BOND)=50.357 E(ANGL)=41.999 | | E(DIHE)=12.909 E(IMPR)=5.504 E(VDW )=42.116 E(ELEC)=41.339 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=8.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3900.628 E(kin)=8906.408 temperature=499.405 | | Etotal =-12807.036 grad(E)=35.742 E(BOND)=3324.822 E(ANGL)=2626.590 | | E(DIHE)=1835.551 E(IMPR)=185.481 E(VDW )=703.660 E(ELEC)=-21600.014 | | E(HARM)=0.000 E(CDIH)=20.927 E(NCS )=0.000 E(NOE )=95.947 | | 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 1900 steps ----------------------- | E(kin)+E(total)=486.028 E(kin)=68.658 temperature=3.850 | | Etotal =460.772 grad(E)=0.463 E(BOND)=66.961 E(ANGL)=76.723 | | E(DIHE)=21.706 E(IMPR)=13.765 E(VDW )=236.873 E(ELEC)=618.844 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=9.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3486.305 E(kin)=9046.851 temperature=507.280 | | Etotal =-12533.156 grad(E)=35.596 E(BOND)=3244.169 E(ANGL)=2595.285 | | E(DIHE)=1830.438 E(IMPR)=188.100 E(VDW )=550.127 E(ELEC)=-21055.603 | | E(HARM)=0.000 E(CDIH)=29.214 E(NCS )=0.000 E(NOE )=85.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3428.083 E(kin)=8917.732 temperature=500.040 | | Etotal =-12345.815 grad(E)=35.853 E(BOND)=3308.874 E(ANGL)=2628.663 | | E(DIHE)=1815.068 E(IMPR)=188.797 E(VDW )=635.302 E(ELEC)=-21032.055 | | E(HARM)=0.000 E(CDIH)=19.491 E(NCS )=0.000 E(NOE )=90.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.247 E(kin)=62.509 temperature=3.505 | | Etotal =66.470 grad(E)=0.221 E(BOND)=53.829 E(ANGL)=38.375 | | E(DIHE)=8.492 E(IMPR)=8.826 E(VDW )=33.851 E(ELEC)=41.303 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=8.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3888.511 E(kin)=8906.698 temperature=499.421 | | Etotal =-12795.210 grad(E)=35.745 E(BOND)=3324.413 E(ANGL)=2626.643 | | E(DIHE)=1835.025 E(IMPR)=185.566 E(VDW )=701.907 E(ELEC)=-21585.451 | | E(HARM)=0.000 E(CDIH)=20.890 E(NCS )=0.000 E(NOE )=95.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=485.567 E(kin)=68.531 temperature=3.843 | | Etotal =460.754 grad(E)=0.459 E(BOND)=66.704 E(ANGL)=75.982 | | E(DIHE)=21.711 E(IMPR)=13.671 E(VDW )=234.129 E(ELEC)=617.455 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=9.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3621.479 E(kin)=8839.024 temperature=495.626 | | Etotal =-12460.503 grad(E)=35.787 E(BOND)=3222.147 E(ANGL)=2608.898 | | E(DIHE)=1808.271 E(IMPR)=200.284 E(VDW )=512.209 E(ELEC)=-20925.592 | | E(HARM)=0.000 E(CDIH)=20.589 E(NCS )=0.000 E(NOE )=92.692 | | 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)=-3598.534 E(kin)=8928.998 temperature=500.671 | | Etotal =-12527.533 grad(E)=35.632 E(BOND)=3272.078 E(ANGL)=2582.223 | | E(DIHE)=1815.989 E(IMPR)=189.866 E(VDW )=543.906 E(ELEC)=-21051.773 | | E(HARM)=0.000 E(CDIH)=23.927 E(NCS )=0.000 E(NOE )=96.250 | | 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)=43.703 E(kin)=57.376 temperature=3.217 | | Etotal =59.781 grad(E)=0.228 E(BOND)=53.120 E(ANGL)=39.156 | | E(DIHE)=6.117 E(IMPR)=4.182 E(VDW )=41.604 E(ELEC)=64.579 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=4.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3881.262 E(kin)=8907.256 temperature=499.452 | | Etotal =-12788.518 grad(E)=35.742 E(BOND)=3323.105 E(ANGL)=2625.533 | | E(DIHE)=1834.549 E(IMPR)=185.674 E(VDW )=697.957 E(ELEC)=-21572.109 | | E(HARM)=0.000 E(CDIH)=20.966 E(NCS )=0.000 E(NOE )=95.807 | | 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 2000 steps ----------------------- | E(kin)+E(total)=481.641 E(kin)=68.363 temperature=3.833 | | Etotal =456.971 grad(E)=0.455 E(BOND)=66.899 E(ANGL)=75.600 | | E(DIHE)=21.665 E(IMPR)=13.531 E(VDW )=232.589 E(ELEC)=615.440 | | E(HARM)=0.000 E(CDIH)=5.680 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5983 SELRPN: 0 atoms have been selected out of 5983 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.02457 0.02051 -0.04272 ang. mom. [amu A/ps] : 78146.49132 356536.58569 534694.00506 kin. ener. [Kcal/mol] : 1.01861 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/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 15061 exclusions, 5043 interactions(1-4) and 10018 GB exclusions NBONDS: found 761948 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)=-736.009 E(kin)=8896.246 temperature=498.835 | | Etotal =-9632.255 grad(E)=45.728 E(BOND)=4707.254 E(ANGL)=2666.412 | | E(DIHE)=3013.784 E(IMPR)=280.398 E(VDW )=512.209 E(ELEC)=-20925.592 | | E(HARM)=0.000 E(CDIH)=20.589 E(NCS )=0.000 E(NOE )=92.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2139.827 E(kin)=8848.693 temperature=496.169 | | Etotal =-10988.520 grad(E)=40.193 E(BOND)=3394.953 E(ANGL)=2671.358 | | E(DIHE)=2905.203 E(IMPR)=249.712 E(VDW )=568.354 E(ELEC)=-20922.215 | | E(HARM)=0.000 E(CDIH)=25.086 E(NCS )=0.000 E(NOE )=119.028 | | 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)=-1908.265 E(kin)=9077.990 temperature=509.026 | | Etotal =-10986.256 grad(E)=39.931 E(BOND)=3501.219 E(ANGL)=2572.925 | | E(DIHE)=2927.414 E(IMPR)=248.108 E(VDW )=533.286 E(ELEC)=-20900.190 | | E(HARM)=0.000 E(CDIH)=22.178 E(NCS )=0.000 E(NOE )=108.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=331.302 E(kin)=309.267 temperature=17.341 | | Etotal =242.347 grad(E)=1.557 E(BOND)=182.227 E(ANGL)=86.053 | | E(DIHE)=36.126 E(IMPR)=11.422 E(VDW )=26.467 E(ELEC)=29.459 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=16.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2194.877 E(kin)=8881.118 temperature=497.987 | | Etotal =-11075.995 grad(E)=39.833 E(BOND)=3422.732 E(ANGL)=2647.559 | | E(DIHE)=2868.428 E(IMPR)=239.071 E(VDW )=536.596 E(ELEC)=-20920.114 | | E(HARM)=0.000 E(CDIH)=29.061 E(NCS )=0.000 E(NOE )=100.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2171.741 E(kin)=8925.426 temperature=500.471 | | Etotal =-11097.168 grad(E)=39.583 E(BOND)=3437.937 E(ANGL)=2544.584 | | E(DIHE)=2903.309 E(IMPR)=240.516 E(VDW )=591.376 E(ELEC)=-20945.156 | | E(HARM)=0.000 E(CDIH)=25.748 E(NCS )=0.000 E(NOE )=104.519 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.126 E(kin)=76.339 temperature=4.281 | | Etotal =77.818 grad(E)=0.405 E(BOND)=62.084 E(ANGL)=43.034 | | E(DIHE)=14.326 E(IMPR)=12.575 E(VDW )=25.246 E(ELEC)=35.528 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=7.782 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2040.003 E(kin)=9001.708 temperature=504.749 | | Etotal =-11041.712 grad(E)=39.757 E(BOND)=3469.578 E(ANGL)=2558.754 | | E(DIHE)=2915.362 E(IMPR)=244.312 E(VDW )=562.331 E(ELEC)=-20922.673 | | E(HARM)=0.000 E(CDIH)=23.963 E(NCS )=0.000 E(NOE )=106.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=269.143 E(kin)=237.815 temperature=13.335 | | Etotal =188.333 grad(E)=1.151 E(BOND)=139.755 E(ANGL)=69.493 | | E(DIHE)=30.007 E(IMPR)=12.598 E(VDW )=38.891 E(ELEC)=39.629 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=13.171 | | 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 764596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2266.236 E(kin)=8919.590 temperature=500.144 | | Etotal =-11185.826 grad(E)=39.545 E(BOND)=3372.111 E(ANGL)=2606.285 | | E(DIHE)=2864.621 E(IMPR)=228.214 E(VDW )=650.346 E(ELEC)=-21042.584 | | E(HARM)=0.000 E(CDIH)=33.306 E(NCS )=0.000 E(NOE )=101.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2211.091 E(kin)=8928.024 temperature=500.617 | | Etotal =-11139.115 grad(E)=39.439 E(BOND)=3425.018 E(ANGL)=2536.352 | | E(DIHE)=2868.690 E(IMPR)=239.935 E(VDW )=623.625 E(ELEC)=-20956.122 | | E(HARM)=0.000 E(CDIH)=23.355 E(NCS )=0.000 E(NOE )=100.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.347 E(kin)=90.008 temperature=5.047 | | Etotal =103.434 grad(E)=0.393 E(BOND)=68.984 E(ANGL)=43.154 | | E(DIHE)=15.999 E(IMPR)=7.681 E(VDW )=52.173 E(ELEC)=78.325 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=7.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2097.032 E(kin)=8977.147 temperature=503.371 | | Etotal =-11074.179 grad(E)=39.651 E(BOND)=3454.725 E(ANGL)=2551.287 | | E(DIHE)=2899.805 E(IMPR)=242.853 E(VDW )=582.762 E(ELEC)=-20933.823 | | E(HARM)=0.000 E(CDIH)=23.760 E(NCS )=0.000 E(NOE )=104.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=236.258 E(kin)=203.988 temperature=11.438 | | Etotal =171.233 grad(E)=0.978 E(BOND)=122.673 E(ANGL)=62.863 | | E(DIHE)=34.200 E(IMPR)=11.390 E(VDW )=52.446 E(ELEC)=57.798 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=11.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2446.292 E(kin)=8878.142 temperature=497.820 | | Etotal =-11324.434 grad(E)=39.303 E(BOND)=3372.391 E(ANGL)=2551.423 | | E(DIHE)=2886.054 E(IMPR)=243.504 E(VDW )=647.208 E(ELEC)=-21148.859 | | E(HARM)=0.000 E(CDIH)=24.190 E(NCS )=0.000 E(NOE )=99.655 | | 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)=-2326.641 E(kin)=8939.000 temperature=501.232 | | Etotal =-11265.641 grad(E)=39.145 E(BOND)=3389.845 E(ANGL)=2526.156 | | E(DIHE)=2892.962 E(IMPR)=237.824 E(VDW )=620.966 E(ELEC)=-21058.726 | | E(HARM)=0.000 E(CDIH)=24.969 E(NCS )=0.000 E(NOE )=100.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.684 E(kin)=63.860 temperature=3.581 | | Etotal =95.685 grad(E)=0.395 E(BOND)=56.716 E(ANGL)=48.694 | | E(DIHE)=16.414 E(IMPR)=4.665 E(VDW )=38.857 E(ELEC)=85.980 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=7.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2154.435 E(kin)=8967.610 temperature=502.837 | | Etotal =-11122.045 grad(E)=39.524 E(BOND)=3438.505 E(ANGL)=2545.004 | | E(DIHE)=2898.094 E(IMPR)=241.596 E(VDW )=592.313 E(ELEC)=-20965.048 | | E(HARM)=0.000 E(CDIH)=24.062 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=229.367 E(kin)=180.279 temperature=10.109 | | Etotal =176.501 grad(E)=0.897 E(BOND)=113.489 E(ANGL)=60.622 | | E(DIHE)=30.877 E(IMPR)=10.367 E(VDW )=52.097 E(ELEC)=85.315 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=11.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : -0.03543 0.02155 0.02687 ang. mom. [amu A/ps] : 112890.18857 407492.28989 47830.76655 kin. ener. [Kcal/mol] : 0.87289 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2717.631 E(kin)=8523.376 temperature=477.927 | | Etotal =-11241.007 grad(E)=38.595 E(BOND)=3297.388 E(ANGL)=2612.451 | | E(DIHE)=2886.054 E(IMPR)=340.905 E(VDW )=647.208 E(ELEC)=-21148.859 | | E(HARM)=0.000 E(CDIH)=24.190 E(NCS )=0.000 E(NOE )=99.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3214.368 E(kin)=8515.129 temperature=477.465 | | Etotal =-11729.497 grad(E)=36.248 E(BOND)=2993.463 E(ANGL)=2447.378 | | E(DIHE)=2854.884 E(IMPR)=278.246 E(VDW )=602.669 E(ELEC)=-21027.781 | | E(HARM)=0.000 E(CDIH)=19.498 E(NCS )=0.000 E(NOE )=102.146 | | 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)=-3123.220 E(kin)=8527.658 temperature=478.167 | | Etotal =-11650.878 grad(E)=36.422 E(BOND)=3010.012 E(ANGL)=2418.558 | | E(DIHE)=2895.933 E(IMPR)=287.951 E(VDW )=639.464 E(ELEC)=-21021.610 | | E(HARM)=0.000 E(CDIH)=20.881 E(NCS )=0.000 E(NOE )=97.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.228 E(kin)=112.224 temperature=6.293 | | Etotal =82.252 grad(E)=0.579 E(BOND)=58.827 E(ANGL)=49.185 | | E(DIHE)=24.210 E(IMPR)=16.099 E(VDW )=42.993 E(ELEC)=76.762 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3225.312 E(kin)=8480.886 temperature=475.545 | | Etotal =-11706.199 grad(E)=36.249 E(BOND)=2986.663 E(ANGL)=2371.196 | | E(DIHE)=2871.171 E(IMPR)=249.257 E(VDW )=557.846 E(ELEC)=-20848.281 | | E(HARM)=0.000 E(CDIH)=13.175 E(NCS )=0.000 E(NOE )=92.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3248.061 E(kin)=8472.268 temperature=475.061 | | Etotal =-11720.329 grad(E)=36.306 E(BOND)=2990.860 E(ANGL)=2410.760 | | E(DIHE)=2868.990 E(IMPR)=260.599 E(VDW )=589.791 E(ELEC)=-20968.078 | | E(HARM)=0.000 E(CDIH)=19.385 E(NCS )=0.000 E(NOE )=107.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.085 E(kin)=50.899 temperature=2.854 | | Etotal =52.662 grad(E)=0.266 E(BOND)=46.978 E(ANGL)=43.212 | | E(DIHE)=16.426 E(IMPR)=9.713 E(VDW )=32.376 E(ELEC)=61.427 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=8.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3185.641 E(kin)=8499.963 temperature=476.614 | | Etotal =-11685.603 grad(E)=36.364 E(BOND)=3000.436 E(ANGL)=2414.659 | | E(DIHE)=2882.462 E(IMPR)=274.275 E(VDW )=614.628 E(ELEC)=-20994.844 | | E(HARM)=0.000 E(CDIH)=20.133 E(NCS )=0.000 E(NOE )=102.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.156 E(kin)=91.430 temperature=5.127 | | Etotal =77.300 grad(E)=0.454 E(BOND)=54.088 E(ANGL)=46.459 | | E(DIHE)=24.687 E(IMPR)=19.073 E(VDW )=45.444 E(ELEC)=74.493 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=8.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3143.518 E(kin)=8441.980 temperature=473.363 | | Etotal =-11585.497 grad(E)=36.338 E(BOND)=2954.710 E(ANGL)=2444.509 | | E(DIHE)=2866.568 E(IMPR)=272.929 E(VDW )=569.086 E(ELEC)=-20834.630 | | E(HARM)=0.000 E(CDIH)=21.096 E(NCS )=0.000 E(NOE )=120.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3201.964 E(kin)=8460.189 temperature=474.384 | | Etotal =-11662.153 grad(E)=36.297 E(BOND)=2983.022 E(ANGL)=2412.933 | | E(DIHE)=2891.932 E(IMPR)=261.108 E(VDW )=592.659 E(ELEC)=-20928.565 | | E(HARM)=0.000 E(CDIH)=22.072 E(NCS )=0.000 E(NOE )=102.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.137 E(kin)=40.996 temperature=2.299 | | Etotal =47.598 grad(E)=0.164 E(BOND)=32.507 E(ANGL)=37.875 | | E(DIHE)=12.191 E(IMPR)=11.649 E(VDW )=21.958 E(ELEC)=41.414 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=14.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3191.082 E(kin)=8486.705 temperature=475.871 | | Etotal =-11677.786 grad(E)=36.342 E(BOND)=2994.631 E(ANGL)=2414.084 | | E(DIHE)=2885.619 E(IMPR)=269.886 E(VDW )=607.305 E(ELEC)=-20972.751 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=102.661 | | 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 150 steps ----------------------- | E(kin)+E(total)=81.267 E(kin)=80.528 temperature=4.515 | | Etotal =69.720 grad(E)=0.384 E(BOND)=48.682 E(ANGL)=43.792 | | E(DIHE)=21.812 E(IMPR)=18.063 E(VDW )=40.555 E(ELEC)=72.439 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=10.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3238.518 E(kin)=8554.916 temperature=479.696 | | Etotal =-11793.434 grad(E)=35.825 E(BOND)=2871.742 E(ANGL)=2360.281 | | E(DIHE)=2900.602 E(IMPR)=264.848 E(VDW )=486.860 E(ELEC)=-20806.297 | | E(HARM)=0.000 E(CDIH)=22.698 E(NCS )=0.000 E(NOE )=105.832 | | 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)=-3171.597 E(kin)=8485.279 temperature=475.791 | | Etotal =-11656.876 grad(E)=36.262 E(BOND)=2975.097 E(ANGL)=2413.172 | | E(DIHE)=2895.716 E(IMPR)=258.982 E(VDW )=605.489 E(ELEC)=-20932.667 | | E(HARM)=0.000 E(CDIH)=22.475 E(NCS )=0.000 E(NOE )=104.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.113 E(kin)=44.000 temperature=2.467 | | Etotal =63.123 grad(E)=0.190 E(BOND)=45.758 E(ANGL)=30.661 | | E(DIHE)=9.162 E(IMPR)=3.901 E(VDW )=68.561 E(ELEC)=74.744 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=10.037 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3186.210 E(kin)=8486.348 temperature=475.851 | | Etotal =-11672.559 grad(E)=36.322 E(BOND)=2989.748 E(ANGL)=2413.856 | | E(DIHE)=2888.143 E(IMPR)=267.160 E(VDW )=606.851 E(ELEC)=-20962.730 | | E(HARM)=0.000 E(CDIH)=21.203 E(NCS )=0.000 E(NOE )=103.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=74.088 E(kin)=73.130 temperature=4.101 | | Etotal =68.730 grad(E)=0.348 E(BOND)=48.708 E(ANGL)=40.908 | | E(DIHE)=19.923 E(IMPR)=16.456 E(VDW )=49.085 E(ELEC)=75.056 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=10.706 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.04853 -0.04253 0.00718 ang. mom. [amu A/ps] :-167185.68467 178623.44753-101661.60079 kin. ener. [Kcal/mol] : 1.50704 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3583.105 E(kin)=8094.494 temperature=453.879 | | Etotal =-11677.598 grad(E)=35.384 E(BOND)=2820.071 E(ANGL)=2421.849 | | E(DIHE)=2900.602 E(IMPR)=370.787 E(VDW )=486.860 E(ELEC)=-20806.297 | | E(HARM)=0.000 E(CDIH)=22.698 E(NCS )=0.000 E(NOE )=105.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3914.881 E(kin)=8045.536 temperature=451.134 | | Etotal =-11960.417 grad(E)=34.787 E(BOND)=2758.986 E(ANGL)=2242.215 | | E(DIHE)=2863.152 E(IMPR)=311.201 E(VDW )=571.749 E(ELEC)=-20832.291 | | E(HARM)=0.000 E(CDIH)=21.981 E(NCS )=0.000 E(NOE )=102.589 | | 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)=-3875.612 E(kin)=8064.475 temperature=452.195 | | Etotal =-11940.086 grad(E)=34.678 E(BOND)=2755.063 E(ANGL)=2269.397 | | E(DIHE)=2886.501 E(IMPR)=314.607 E(VDW )=588.345 E(ELEC)=-20883.150 | | E(HARM)=0.000 E(CDIH)=22.724 E(NCS )=0.000 E(NOE )=106.426 | | 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)=85.282 E(kin)=82.479 temperature=4.625 | | Etotal =56.595 grad(E)=0.280 E(BOND)=54.001 E(ANGL)=37.340 | | E(DIHE)=9.945 E(IMPR)=16.798 E(VDW )=30.356 E(ELEC)=40.365 | | E(HARM)=0.000 E(CDIH)=6.837 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 763665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4026.451 E(kin)=8106.583 temperature=454.557 | | Etotal =-12133.034 grad(E)=34.425 E(BOND)=2725.995 E(ANGL)=2246.443 | | E(DIHE)=2861.598 E(IMPR)=288.851 E(VDW )=574.493 E(ELEC)=-20951.968 | | E(HARM)=0.000 E(CDIH)=20.780 E(NCS )=0.000 E(NOE )=100.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4006.227 E(kin)=8040.243 temperature=450.837 | | Etotal =-12046.470 grad(E)=34.514 E(BOND)=2735.799 E(ANGL)=2281.912 | | E(DIHE)=2866.757 E(IMPR)=289.326 E(VDW )=610.533 E(ELEC)=-20950.771 | | E(HARM)=0.000 E(CDIH)=21.130 E(NCS )=0.000 E(NOE )=98.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.482 E(kin)=31.036 temperature=1.740 | | Etotal =31.624 grad(E)=0.155 E(BOND)=51.329 E(ANGL)=39.737 | | E(DIHE)=6.583 E(IMPR)=8.654 E(VDW )=19.813 E(ELEC)=56.486 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=8.910 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3940.919 E(kin)=8052.359 temperature=451.516 | | Etotal =-11993.278 grad(E)=34.596 E(BOND)=2745.431 E(ANGL)=2275.655 | | E(DIHE)=2876.629 E(IMPR)=301.967 E(VDW )=599.439 E(ELEC)=-20916.960 | | E(HARM)=0.000 E(CDIH)=21.927 E(NCS )=0.000 E(NOE )=102.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=91.467 E(kin)=63.481 temperature=3.560 | | Etotal =70.220 grad(E)=0.241 E(BOND)=53.555 E(ANGL)=39.062 | | E(DIHE)=12.984 E(IMPR)=18.393 E(VDW )=27.930 E(ELEC)=59.609 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=8.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3993.910 E(kin)=7968.525 temperature=446.815 | | Etotal =-11962.435 grad(E)=34.847 E(BOND)=2710.840 E(ANGL)=2331.099 | | E(DIHE)=2853.873 E(IMPR)=276.331 E(VDW )=771.299 E(ELEC)=-21033.028 | | E(HARM)=0.000 E(CDIH)=12.222 E(NCS )=0.000 E(NOE )=114.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4027.039 E(kin)=8019.307 temperature=449.663 | | Etotal =-12046.346 grad(E)=34.456 E(BOND)=2733.919 E(ANGL)=2249.386 | | E(DIHE)=2870.205 E(IMPR)=274.567 E(VDW )=625.073 E(ELEC)=-20928.151 | | E(HARM)=0.000 E(CDIH)=19.836 E(NCS )=0.000 E(NOE )=108.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.957 E(kin)=53.993 temperature=3.028 | | Etotal =60.883 grad(E)=0.234 E(BOND)=38.131 E(ANGL)=41.564 | | E(DIHE)=11.930 E(IMPR)=10.117 E(VDW )=67.051 E(ELEC)=68.126 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=6.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3969.626 E(kin)=8041.342 temperature=450.898 | | Etotal =-12010.967 grad(E)=34.549 E(BOND)=2741.594 E(ANGL)=2266.899 | | E(DIHE)=2874.487 E(IMPR)=292.834 E(VDW )=607.984 E(ELEC)=-20920.691 | | E(HARM)=0.000 E(CDIH)=21.230 E(NCS )=0.000 E(NOE )=104.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=87.366 E(kin)=62.458 temperature=3.502 | | Etotal =71.754 grad(E)=0.247 E(BOND)=49.257 E(ANGL)=41.790 | | E(DIHE)=13.000 E(IMPR)=20.652 E(VDW )=46.526 E(ELEC)=62.799 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=8.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4043.155 E(kin)=7981.761 temperature=447.558 | | Etotal =-12024.916 grad(E)=34.741 E(BOND)=2691.371 E(ANGL)=2293.713 | | E(DIHE)=2867.774 E(IMPR)=287.205 E(VDW )=511.825 E(ELEC)=-20788.406 | | E(HARM)=0.000 E(CDIH)=22.981 E(NCS )=0.000 E(NOE )=88.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4021.966 E(kin)=8032.330 temperature=450.393 | | Etotal =-12054.296 grad(E)=34.410 E(BOND)=2722.494 E(ANGL)=2256.601 | | E(DIHE)=2876.549 E(IMPR)=281.266 E(VDW )=606.243 E(ELEC)=-20915.658 | | E(HARM)=0.000 E(CDIH)=19.985 E(NCS )=0.000 E(NOE )=98.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.085 E(kin)=41.374 temperature=2.320 | | Etotal =44.674 grad(E)=0.281 E(BOND)=45.773 E(ANGL)=35.448 | | E(DIHE)=12.957 E(IMPR)=10.190 E(VDW )=81.395 E(ELEC)=80.241 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=8.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3982.711 E(kin)=8039.089 temperature=450.772 | | Etotal =-12021.800 grad(E)=34.514 E(BOND)=2736.819 E(ANGL)=2264.324 | | E(DIHE)=2875.003 E(IMPR)=289.942 E(VDW )=607.548 E(ELEC)=-20919.433 | | E(HARM)=0.000 E(CDIH)=20.919 E(NCS )=0.000 E(NOE )=103.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.557 E(kin)=58.043 temperature=3.255 | | Etotal =68.647 grad(E)=0.263 E(BOND)=49.111 E(ANGL)=40.544 | | E(DIHE)=13.020 E(IMPR)=19.259 E(VDW )=57.274 E(ELEC)=67.618 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=8.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : -0.00849 -0.04542 0.01373 ang. mom. [amu A/ps] : -70826.04521 -48350.86745-396735.52945 kin. ener. [Kcal/mol] : 0.83056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4368.269 E(kin)=7526.143 temperature=422.010 | | Etotal =-11894.412 grad(E)=34.420 E(BOND)=2644.993 E(ANGL)=2355.712 | | E(DIHE)=2867.774 E(IMPR)=402.087 E(VDW )=511.825 E(ELEC)=-20788.406 | | E(HARM)=0.000 E(CDIH)=22.981 E(NCS )=0.000 E(NOE )=88.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4834.397 E(kin)=7555.024 temperature=423.629 | | Etotal =-12389.421 grad(E)=33.354 E(BOND)=2512.149 E(ANGL)=2147.397 | | E(DIHE)=2852.838 E(IMPR)=303.801 E(VDW )=565.093 E(ELEC)=-20896.219 | | E(HARM)=0.000 E(CDIH)=15.721 E(NCS )=0.000 E(NOE )=109.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4700.217 E(kin)=7636.136 temperature=428.177 | | Etotal =-12336.353 grad(E)=33.280 E(BOND)=2576.344 E(ANGL)=2157.579 | | E(DIHE)=2865.690 E(IMPR)=321.562 E(VDW )=539.155 E(ELEC)=-20912.626 | | E(HARM)=0.000 E(CDIH)=21.745 E(NCS )=0.000 E(NOE )=94.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.126 E(kin)=67.492 temperature=3.784 | | Etotal =109.636 grad(E)=0.327 E(BOND)=56.078 E(ANGL)=52.334 | | E(DIHE)=11.413 E(IMPR)=20.984 E(VDW )=39.289 E(ELEC)=80.725 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=5.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4747.883 E(kin)=7536.313 temperature=422.580 | | Etotal =-12284.196 grad(E)=33.577 E(BOND)=2586.475 E(ANGL)=2079.939 | | E(DIHE)=2862.666 E(IMPR)=321.855 E(VDW )=515.818 E(ELEC)=-20779.418 | | E(HARM)=0.000 E(CDIH)=22.944 E(NCS )=0.000 E(NOE )=105.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4798.165 E(kin)=7568.329 temperature=424.375 | | Etotal =-12366.494 grad(E)=33.225 E(BOND)=2576.955 E(ANGL)=2111.924 | | E(DIHE)=2851.250 E(IMPR)=296.806 E(VDW )=557.742 E(ELEC)=-20882.913 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=101.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.403 E(kin)=42.877 temperature=2.404 | | Etotal =49.505 grad(E)=0.225 E(BOND)=47.969 E(ANGL)=34.019 | | E(DIHE)=5.861 E(IMPR)=10.784 E(VDW )=31.517 E(ELEC)=53.890 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=4.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4749.191 E(kin)=7602.232 temperature=426.276 | | Etotal =-12351.423 grad(E)=33.253 E(BOND)=2576.650 E(ANGL)=2134.752 | | E(DIHE)=2858.470 E(IMPR)=309.184 E(VDW )=548.448 E(ELEC)=-20897.769 | | E(HARM)=0.000 E(CDIH)=20.847 E(NCS )=0.000 E(NOE )=97.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.603 E(kin)=65.926 temperature=3.697 | | Etotal =86.386 grad(E)=0.282 E(BOND)=52.182 E(ANGL)=49.691 | | E(DIHE)=11.594 E(IMPR)=20.773 E(VDW )=36.809 E(ELEC)=70.221 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=6.604 | | 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 756878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4890.739 E(kin)=7559.131 temperature=423.860 | | Etotal =-12449.871 grad(E)=33.136 E(BOND)=2533.845 E(ANGL)=2119.641 | | E(DIHE)=2853.855 E(IMPR)=312.962 E(VDW )=529.857 E(ELEC)=-20927.967 | | E(HARM)=0.000 E(CDIH)=19.432 E(NCS )=0.000 E(NOE )=108.505 | | 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)=-4797.025 E(kin)=7597.254 temperature=425.997 | | Etotal =-12394.278 grad(E)=33.197 E(BOND)=2574.360 E(ANGL)=2124.218 | | E(DIHE)=2859.332 E(IMPR)=301.927 E(VDW )=507.257 E(ELEC)=-20886.906 | | E(HARM)=0.000 E(CDIH)=20.326 E(NCS )=0.000 E(NOE )=105.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.698 E(kin)=43.592 temperature=2.444 | | Etotal =59.242 grad(E)=0.226 E(BOND)=48.293 E(ANGL)=41.139 | | E(DIHE)=4.431 E(IMPR)=6.871 E(VDW )=12.566 E(ELEC)=42.431 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=4.739 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4765.136 E(kin)=7600.573 temperature=426.183 | | Etotal =-12365.708 grad(E)=33.234 E(BOND)=2575.887 E(ANGL)=2131.240 | | E(DIHE)=2858.758 E(IMPR)=306.765 E(VDW )=534.718 E(ELEC)=-20894.148 | | E(HARM)=0.000 E(CDIH)=20.674 E(NCS )=0.000 E(NOE )=100.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.883 E(kin)=59.468 temperature=3.335 | | Etotal =80.951 grad(E)=0.266 E(BOND)=50.930 E(ANGL)=47.275 | | E(DIHE)=9.815 E(IMPR)=17.752 E(VDW )=36.509 E(ELEC)=62.560 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=6.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4839.200 E(kin)=7621.164 temperature=427.338 | | Etotal =-12460.364 grad(E)=32.954 E(BOND)=2512.572 E(ANGL)=2085.941 | | E(DIHE)=2885.554 E(IMPR)=300.850 E(VDW )=567.358 E(ELEC)=-20932.631 | | E(HARM)=0.000 E(CDIH)=24.302 E(NCS )=0.000 E(NOE )=95.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4878.666 E(kin)=7574.418 temperature=424.717 | | Etotal =-12453.084 grad(E)=33.068 E(BOND)=2556.571 E(ANGL)=2116.680 | | E(DIHE)=2873.460 E(IMPR)=299.964 E(VDW )=564.534 E(ELEC)=-20980.478 | | E(HARM)=0.000 E(CDIH)=16.791 E(NCS )=0.000 E(NOE )=99.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.945 E(kin)=45.274 temperature=2.539 | | Etotal =61.162 grad(E)=0.141 E(BOND)=36.818 E(ANGL)=28.417 | | E(DIHE)=9.504 E(IMPR)=9.646 E(VDW )=18.667 E(ELEC)=33.300 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=8.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4793.518 E(kin)=7594.034 temperature=425.817 | | Etotal =-12387.552 grad(E)=33.192 E(BOND)=2571.058 E(ANGL)=2127.600 | | E(DIHE)=2862.433 E(IMPR)=305.065 E(VDW )=542.172 E(ELEC)=-20915.731 | | E(HARM)=0.000 E(CDIH)=19.703 E(NCS )=0.000 E(NOE )=100.148 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.807 E(kin)=57.385 temperature=3.218 | | Etotal =85.331 grad(E)=0.252 E(BOND)=48.521 E(ANGL)=43.793 | | E(DIHE)=11.634 E(IMPR)=16.379 E(VDW )=35.405 E(ELEC)=67.896 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=7.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.03527 0.03233 0.00417 ang. mom. [amu A/ps] : 165758.32733 372843.46658 -99866.49696 kin. ener. [Kcal/mol] : 0.82456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5306.155 E(kin)=7024.562 temperature=393.885 | | Etotal =-12330.717 grad(E)=32.708 E(BOND)=2467.813 E(ANGL)=2140.007 | | E(DIHE)=2885.554 E(IMPR)=421.191 E(VDW )=567.358 E(ELEC)=-20932.631 | | E(HARM)=0.000 E(CDIH)=24.302 E(NCS )=0.000 E(NOE )=95.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5729.256 E(kin)=7081.841 temperature=397.097 | | Etotal =-12811.097 grad(E)=31.670 E(BOND)=2361.221 E(ANGL)=2004.862 | | E(DIHE)=2847.414 E(IMPR)=297.637 E(VDW )=637.585 E(ELEC)=-21084.370 | | E(HARM)=0.000 E(CDIH)=18.764 E(NCS )=0.000 E(NOE )=105.789 | | 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)=-5606.017 E(kin)=7185.235 temperature=402.894 | | Etotal =-12791.251 grad(E)=31.585 E(BOND)=2399.500 E(ANGL)=1981.006 | | E(DIHE)=2861.705 E(IMPR)=326.376 E(VDW )=605.984 E(ELEC)=-21081.550 | | E(HARM)=0.000 E(CDIH)=17.505 E(NCS )=0.000 E(NOE )=98.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.052 E(kin)=58.931 temperature=3.304 | | Etotal =117.273 grad(E)=0.318 E(BOND)=39.873 E(ANGL)=49.914 | | E(DIHE)=11.542 E(IMPR)=30.451 E(VDW )=26.444 E(ELEC)=45.876 | | E(HARM)=0.000 E(CDIH)=3.135 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 758664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5813.628 E(kin)=7175.328 temperature=402.339 | | Etotal =-12988.957 grad(E)=31.370 E(BOND)=2398.763 E(ANGL)=1934.350 | | E(DIHE)=2873.347 E(IMPR)=306.755 E(VDW )=558.157 E(ELEC)=-21157.173 | | E(HARM)=0.000 E(CDIH)=13.743 E(NCS )=0.000 E(NOE )=83.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5740.832 E(kin)=7146.759 temperature=400.737 | | Etotal =-12887.592 grad(E)=31.394 E(BOND)=2379.851 E(ANGL)=1953.259 | | E(DIHE)=2879.076 E(IMPR)=301.226 E(VDW )=607.028 E(ELEC)=-21122.689 | | E(HARM)=0.000 E(CDIH)=17.669 E(NCS )=0.000 E(NOE )=96.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.339 E(kin)=40.305 temperature=2.260 | | Etotal =60.797 grad(E)=0.294 E(BOND)=31.701 E(ANGL)=43.930 | | E(DIHE)=13.857 E(IMPR)=7.207 E(VDW )=35.515 E(ELEC)=29.169 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=6.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5673.424 E(kin)=7165.997 temperature=401.816 | | Etotal =-12839.421 grad(E)=31.489 E(BOND)=2389.676 E(ANGL)=1967.133 | | E(DIHE)=2870.390 E(IMPR)=313.801 E(VDW )=606.506 E(ELEC)=-21102.119 | | E(HARM)=0.000 E(CDIH)=17.587 E(NCS )=0.000 E(NOE )=97.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.832 E(kin)=54.025 temperature=3.029 | | Etotal =105.095 grad(E)=0.321 E(BOND)=37.336 E(ANGL)=49.021 | | E(DIHE)=15.429 E(IMPR)=25.451 E(VDW )=31.314 E(ELEC)=43.598 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=8.488 | | 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 759567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5895.773 E(kin)=7200.477 temperature=403.749 | | Etotal =-13096.250 grad(E)=31.156 E(BOND)=2364.337 E(ANGL)=1907.771 | | E(DIHE)=2874.142 E(IMPR)=311.314 E(VDW )=677.651 E(ELEC)=-21347.550 | | E(HARM)=0.000 E(CDIH)=20.243 E(NCS )=0.000 E(NOE )=95.842 | | 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)=-5851.258 E(kin)=7143.630 temperature=400.561 | | Etotal =-12994.888 grad(E)=31.287 E(BOND)=2371.511 E(ANGL)=1931.831 | | E(DIHE)=2865.684 E(IMPR)=305.842 E(VDW )=657.334 E(ELEC)=-21244.163 | | E(HARM)=0.000 E(CDIH)=16.463 E(NCS )=0.000 E(NOE )=100.611 | | 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)=25.758 E(kin)=45.275 temperature=2.539 | | Etotal =52.837 grad(E)=0.256 E(BOND)=32.196 E(ANGL)=39.861 | | E(DIHE)=10.524 E(IMPR)=10.606 E(VDW )=51.188 E(ELEC)=71.837 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=11.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5732.702 E(kin)=7158.541 temperature=401.398 | | Etotal =-12891.244 grad(E)=31.422 E(BOND)=2383.621 E(ANGL)=1955.365 | | E(DIHE)=2868.822 E(IMPR)=311.148 E(VDW )=623.449 E(ELEC)=-21149.467 | | E(HARM)=0.000 E(CDIH)=17.212 E(NCS )=0.000 E(NOE )=98.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.434 E(kin)=52.348 temperature=2.935 | | Etotal =116.897 grad(E)=0.316 E(BOND)=36.717 E(ANGL)=49.078 | | E(DIHE)=14.162 E(IMPR)=21.986 E(VDW )=45.839 E(ELEC)=86.435 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=9.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5946.995 E(kin)=7126.372 temperature=399.594 | | Etotal =-13073.367 grad(E)=31.085 E(BOND)=2351.616 E(ANGL)=1910.795 | | E(DIHE)=2862.868 E(IMPR)=318.128 E(VDW )=597.635 E(ELEC)=-21221.281 | | E(HARM)=0.000 E(CDIH)=18.575 E(NCS )=0.000 E(NOE )=88.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5949.754 E(kin)=7137.784 temperature=400.234 | | Etotal =-13087.538 grad(E)=31.212 E(BOND)=2349.635 E(ANGL)=1906.086 | | E(DIHE)=2867.843 E(IMPR)=312.128 E(VDW )=606.540 E(ELEC)=-21245.210 | | E(HARM)=0.000 E(CDIH)=19.084 E(NCS )=0.000 E(NOE )=96.356 | | 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)=17.660 E(kin)=40.631 temperature=2.278 | | Etotal =39.786 grad(E)=0.211 E(BOND)=30.132 E(ANGL)=29.364 | | E(DIHE)=7.280 E(IMPR)=8.753 E(VDW )=41.783 E(ELEC)=62.807 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=6.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5786.965 E(kin)=7153.352 temperature=401.107 | | Etotal =-12940.317 grad(E)=31.369 E(BOND)=2375.124 E(ANGL)=1943.045 | | E(DIHE)=2868.577 E(IMPR)=311.393 E(VDW )=619.222 E(ELEC)=-21173.403 | | E(HARM)=0.000 E(CDIH)=17.680 E(NCS )=0.000 E(NOE )=98.045 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.214 E(kin)=50.485 temperature=2.831 | | Etotal =133.675 grad(E)=0.307 E(BOND)=38.140 E(ANGL)=49.773 | | E(DIHE)=12.800 E(IMPR)=19.542 E(VDW )=45.453 E(ELEC)=91.149 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=8.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.03929 -0.01693 0.03954 ang. mom. [amu A/ps] : 3275.33669-251287.42362 161411.45050 kin. ener. [Kcal/mol] : 1.21323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6184.132 E(kin)=6749.903 temperature=378.484 | | Etotal =-12934.034 grad(E)=30.920 E(BOND)=2313.550 E(ANGL)=1960.941 | | E(DIHE)=2862.868 E(IMPR)=445.379 E(VDW )=597.635 E(ELEC)=-21221.281 | | E(HARM)=0.000 E(CDIH)=18.575 E(NCS )=0.000 E(NOE )=88.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6693.389 E(kin)=6656.283 temperature=373.235 | | Etotal =-13349.673 grad(E)=30.587 E(BOND)=2311.386 E(ANGL)=1849.646 | | E(DIHE)=2845.416 E(IMPR)=306.509 E(VDW )=655.565 E(ELEC)=-21436.043 | | E(HARM)=0.000 E(CDIH)=13.371 E(NCS )=0.000 E(NOE )=104.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6475.898 E(kin)=6748.972 temperature=378.432 | | Etotal =-13224.870 grad(E)=30.593 E(BOND)=2314.017 E(ANGL)=1862.026 | | E(DIHE)=2857.577 E(IMPR)=340.281 E(VDW )=626.330 E(ELEC)=-21341.446 | | E(HARM)=0.000 E(CDIH)=18.448 E(NCS )=0.000 E(NOE )=97.897 | | 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)=151.980 E(kin)=39.199 temperature=2.198 | | Etotal =139.264 grad(E)=0.281 E(BOND)=30.231 E(ANGL)=34.460 | | E(DIHE)=8.201 E(IMPR)=27.698 E(VDW )=14.601 E(ELEC)=81.030 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=5.588 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6762.913 E(kin)=6730.456 temperature=377.394 | | Etotal =-13493.369 grad(E)=30.462 E(BOND)=2307.223 E(ANGL)=1825.963 | | E(DIHE)=2857.893 E(IMPR)=328.955 E(VDW )=713.851 E(ELEC)=-21638.572 | | E(HARM)=0.000 E(CDIH)=15.682 E(NCS )=0.000 E(NOE )=95.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6713.807 E(kin)=6698.240 temperature=375.587 | | Etotal =-13412.048 grad(E)=30.363 E(BOND)=2290.423 E(ANGL)=1835.344 | | E(DIHE)=2854.141 E(IMPR)=314.963 E(VDW )=686.812 E(ELEC)=-21515.814 | | E(HARM)=0.000 E(CDIH)=18.777 E(NCS )=0.000 E(NOE )=103.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.771 E(kin)=43.311 temperature=2.429 | | Etotal =51.393 grad(E)=0.149 E(BOND)=25.301 E(ANGL)=28.907 | | E(DIHE)=5.763 E(IMPR)=14.684 E(VDW )=32.852 E(ELEC)=57.370 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=11.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6594.853 E(kin)=6723.606 temperature=377.010 | | Etotal =-13318.459 grad(E)=30.478 E(BOND)=2302.220 E(ANGL)=1848.685 | | E(DIHE)=2855.859 E(IMPR)=327.622 E(VDW )=656.571 E(ELEC)=-21428.630 | | E(HARM)=0.000 E(CDIH)=18.613 E(NCS )=0.000 E(NOE )=100.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.508 E(kin)=48.473 temperature=2.718 | | Etotal =140.630 grad(E)=0.253 E(BOND)=30.269 E(ANGL)=34.489 | | E(DIHE)=7.293 E(IMPR)=25.528 E(VDW )=39.506 E(ELEC)=111.936 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=9.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6908.455 E(kin)=6691.897 temperature=375.232 | | Etotal =-13600.353 grad(E)=30.045 E(BOND)=2273.030 E(ANGL)=1772.250 | | E(DIHE)=2845.928 E(IMPR)=320.116 E(VDW )=626.804 E(ELEC)=-21556.466 | | E(HARM)=0.000 E(CDIH)=14.014 E(NCS )=0.000 E(NOE )=103.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6865.843 E(kin)=6703.415 temperature=375.877 | | Etotal =-13569.258 grad(E)=30.206 E(BOND)=2276.046 E(ANGL)=1811.558 | | E(DIHE)=2847.027 E(IMPR)=317.642 E(VDW )=652.844 E(ELEC)=-21592.575 | | E(HARM)=0.000 E(CDIH)=15.142 E(NCS )=0.000 E(NOE )=103.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.342 E(kin)=31.295 temperature=1.755 | | Etotal =42.601 grad(E)=0.164 E(BOND)=30.900 E(ANGL)=24.739 | | E(DIHE)=7.244 E(IMPR)=16.871 E(VDW )=53.032 E(ELEC)=53.803 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=3.130 | | 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)=-6685.183 E(kin)=6716.876 temperature=376.632 | | Etotal =-13402.059 grad(E)=30.387 E(BOND)=2293.496 E(ANGL)=1836.309 | | E(DIHE)=2852.915 E(IMPR)=324.295 E(VDW )=655.329 E(ELEC)=-21483.278 | | E(HARM)=0.000 E(CDIH)=17.456 E(NCS )=0.000 E(NOE )=101.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.220 E(kin)=44.536 temperature=2.497 | | Etotal =166.635 grad(E)=0.261 E(BOND)=32.883 E(ANGL)=36.102 | | E(DIHE)=8.383 E(IMPR)=23.483 E(VDW )=44.509 E(ELEC)=123.656 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=7.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6818.020 E(kin)=6680.835 temperature=374.611 | | Etotal =-13498.855 grad(E)=30.414 E(BOND)=2293.357 E(ANGL)=1831.382 | | E(DIHE)=2840.532 E(IMPR)=315.716 E(VDW )=777.139 E(ELEC)=-21662.131 | | E(HARM)=0.000 E(CDIH)=16.328 E(NCS )=0.000 E(NOE )=88.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6889.984 E(kin)=6676.989 temperature=374.396 | | Etotal =-13566.973 grad(E)=30.214 E(BOND)=2286.629 E(ANGL)=1800.711 | | E(DIHE)=2844.855 E(IMPR)=317.270 E(VDW )=735.079 E(ELEC)=-21663.213 | | E(HARM)=0.000 E(CDIH)=17.841 E(NCS )=0.000 E(NOE )=93.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.149 E(kin)=45.308 temperature=2.541 | | Etotal =53.001 grad(E)=0.232 E(BOND)=32.656 E(ANGL)=34.228 | | E(DIHE)=5.853 E(IMPR)=12.511 E(VDW )=50.724 E(ELEC)=69.854 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=9.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6736.383 E(kin)=6706.904 temperature=376.073 | | Etotal =-13443.287 grad(E)=30.344 E(BOND)=2291.779 E(ANGL)=1827.410 | | E(DIHE)=2850.900 E(IMPR)=322.539 E(VDW )=675.266 E(ELEC)=-21528.262 | | E(HARM)=0.000 E(CDIH)=17.552 E(NCS )=0.000 E(NOE )=99.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.593 E(kin)=47.949 temperature=2.689 | | Etotal =163.178 grad(E)=0.264 E(BOND)=32.961 E(ANGL)=38.833 | | E(DIHE)=8.571 E(IMPR)=21.494 E(VDW )=57.633 E(ELEC)=136.962 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=8.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : -0.00701 0.01735 0.01398 ang. mom. [amu A/ps] : -4575.34124 64867.70911-456314.89951 kin. ener. [Kcal/mol] : 0.19515 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7010.109 E(kin)=6346.273 temperature=355.852 | | Etotal =-13356.382 grad(E)=30.369 E(BOND)=2257.568 E(ANGL)=1883.358 | | E(DIHE)=2840.532 E(IMPR)=442.002 E(VDW )=777.139 E(ELEC)=-21662.131 | | E(HARM)=0.000 E(CDIH)=16.328 E(NCS )=0.000 E(NOE )=88.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7768.069 E(kin)=6310.404 temperature=353.840 | | Etotal =-14078.472 grad(E)=28.647 E(BOND)=2124.161 E(ANGL)=1670.790 | | E(DIHE)=2827.690 E(IMPR)=303.333 E(VDW )=822.952 E(ELEC)=-21945.563 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=107.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7520.537 E(kin)=6332.812 temperature=355.097 | | Etotal =-13853.349 grad(E)=29.273 E(BOND)=2185.209 E(ANGL)=1734.846 | | E(DIHE)=2848.914 E(IMPR)=338.532 E(VDW )=766.749 E(ELEC)=-21844.272 | | E(HARM)=0.000 E(CDIH)=17.225 E(NCS )=0.000 E(NOE )=99.449 | | 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)=235.771 E(kin)=71.884 temperature=4.031 | | Etotal =190.905 grad(E)=0.449 E(BOND)=41.715 E(ANGL)=59.543 | | E(DIHE)=8.120 E(IMPR)=31.640 E(VDW )=30.928 E(ELEC)=111.768 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=9.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7866.555 E(kin)=6236.587 temperature=349.701 | | Etotal =-14103.142 grad(E)=28.506 E(BOND)=2162.211 E(ANGL)=1639.617 | | E(DIHE)=2867.716 E(IMPR)=327.249 E(VDW )=719.112 E(ELEC)=-21927.745 | | E(HARM)=0.000 E(CDIH)=12.897 E(NCS )=0.000 E(NOE )=95.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7837.319 E(kin)=6251.980 temperature=350.564 | | Etotal =-14089.299 grad(E)=28.905 E(BOND)=2143.222 E(ANGL)=1696.014 | | E(DIHE)=2852.157 E(IMPR)=313.545 E(VDW )=741.229 E(ELEC)=-21950.814 | | E(HARM)=0.000 E(CDIH)=14.693 E(NCS )=0.000 E(NOE )=100.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.332 E(kin)=49.586 temperature=2.780 | | Etotal =60.155 grad(E)=0.387 E(BOND)=40.792 E(ANGL)=37.573 | | E(DIHE)=11.547 E(IMPR)=18.668 E(VDW )=34.795 E(ELEC)=31.707 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=4.798 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7678.928 E(kin)=6292.396 temperature=352.831 | | Etotal =-13971.324 grad(E)=29.089 E(BOND)=2164.215 E(ANGL)=1715.430 | | E(DIHE)=2850.535 E(IMPR)=326.039 E(VDW )=753.989 E(ELEC)=-21897.543 | | E(HARM)=0.000 E(CDIH)=15.959 E(NCS )=0.000 E(NOE )=100.052 | | 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 100 steps ----------------------- | E(kin)+E(total)=231.722 E(kin)=73.800 temperature=4.138 | | Etotal =184.255 grad(E)=0.458 E(BOND)=46.291 E(ANGL)=53.437 | | E(DIHE)=10.112 E(IMPR)=28.825 E(VDW )=35.305 E(ELEC)=97.911 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=7.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7958.040 E(kin)=6286.506 temperature=352.500 | | Etotal =-14244.547 grad(E)=28.521 E(BOND)=2146.926 E(ANGL)=1627.767 | | E(DIHE)=2848.454 E(IMPR)=307.049 E(VDW )=728.479 E(ELEC)=-22018.280 | | E(HARM)=0.000 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=104.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7888.473 E(kin)=6254.876 temperature=350.727 | | Etotal =-14143.349 grad(E)=28.906 E(BOND)=2141.578 E(ANGL)=1695.374 | | E(DIHE)=2856.198 E(IMPR)=314.565 E(VDW )=761.599 E(ELEC)=-22028.277 | | E(HARM)=0.000 E(CDIH)=16.590 E(NCS )=0.000 E(NOE )=99.024 | | 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)=48.607 E(kin)=33.089 temperature=1.855 | | Etotal =62.184 grad(E)=0.233 E(BOND)=34.710 E(ANGL)=28.563 | | E(DIHE)=8.081 E(IMPR)=16.706 E(VDW )=37.047 E(ELEC)=53.266 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=4.962 | | 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)=-7748.776 E(kin)=6279.889 temperature=352.129 | | Etotal =-14028.666 grad(E)=29.028 E(BOND)=2156.670 E(ANGL)=1708.745 | | E(DIHE)=2852.423 E(IMPR)=322.214 E(VDW )=756.526 E(ELEC)=-21941.121 | | E(HARM)=0.000 E(CDIH)=16.169 E(NCS )=0.000 E(NOE )=99.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=215.271 E(kin)=65.641 temperature=3.681 | | Etotal =174.637 grad(E)=0.406 E(BOND)=44.091 E(ANGL)=47.592 | | E(DIHE)=9.852 E(IMPR)=26.004 E(VDW )=36.074 E(ELEC)=105.522 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=6.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7960.640 E(kin)=6215.396 temperature=348.513 | | Etotal =-14176.036 grad(E)=29.041 E(BOND)=2201.548 E(ANGL)=1661.563 | | E(DIHE)=2850.735 E(IMPR)=307.693 E(VDW )=741.766 E(ELEC)=-22047.948 | | E(HARM)=0.000 E(CDIH)=16.182 E(NCS )=0.000 E(NOE )=92.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7943.559 E(kin)=6241.281 temperature=349.964 | | Etotal =-14184.840 grad(E)=28.863 E(BOND)=2129.691 E(ANGL)=1698.374 | | E(DIHE)=2848.312 E(IMPR)=306.621 E(VDW )=744.889 E(ELEC)=-22027.328 | | E(HARM)=0.000 E(CDIH)=16.285 E(NCS )=0.000 E(NOE )=98.315 | | 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)=23.406 E(kin)=35.269 temperature=1.978 | | Etotal =40.518 grad(E)=0.226 E(BOND)=37.221 E(ANGL)=32.069 | | E(DIHE)=6.648 E(IMPR)=9.490 E(VDW )=16.276 E(ELEC)=27.799 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=7.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7797.472 E(kin)=6270.237 temperature=351.588 | | Etotal =-14067.709 grad(E)=28.987 E(BOND)=2149.925 E(ANGL)=1706.152 | | E(DIHE)=2851.395 E(IMPR)=318.316 E(VDW )=753.617 E(ELEC)=-21962.673 | | E(HARM)=0.000 E(CDIH)=16.198 E(NCS )=0.000 E(NOE )=99.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.956 E(kin)=61.823 temperature=3.467 | | Etotal =166.905 grad(E)=0.376 E(BOND)=44.055 E(ANGL)=44.453 | | E(DIHE)=9.328 E(IMPR)=23.985 E(VDW )=32.674 E(ELEC)=99.688 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=6.925 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : -0.01179 -0.03364 0.03784 ang. mom. [amu A/ps] : 70822.89975 231644.02252 -40701.26785 kin. ener. [Kcal/mol] : 0.96630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8167.901 E(kin)=5873.070 temperature=329.318 | | Etotal =-14040.971 grad(E)=29.060 E(BOND)=2167.874 E(ANGL)=1707.223 | | E(DIHE)=2850.735 E(IMPR)=430.771 E(VDW )=741.766 E(ELEC)=-22047.948 | | E(HARM)=0.000 E(CDIH)=16.182 E(NCS )=0.000 E(NOE )=92.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8783.582 E(kin)=5825.668 temperature=326.660 | | Etotal =-14609.249 grad(E)=28.264 E(BOND)=2075.006 E(ANGL)=1600.559 | | E(DIHE)=2855.025 E(IMPR)=296.066 E(VDW )=766.835 E(ELEC)=-22313.560 | | E(HARM)=0.000 E(CDIH)=17.412 E(NCS )=0.000 E(NOE )=93.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8527.790 E(kin)=5870.230 temperature=329.159 | | Etotal =-14398.020 grad(E)=28.627 E(BOND)=2093.702 E(ANGL)=1640.580 | | E(DIHE)=2837.723 E(IMPR)=319.597 E(VDW )=755.956 E(ELEC)=-22166.377 | | E(HARM)=0.000 E(CDIH)=18.650 E(NCS )=0.000 E(NOE )=102.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.229 E(kin)=40.719 temperature=2.283 | | Etotal =163.967 grad(E)=0.249 E(BOND)=36.438 E(ANGL)=35.862 | | E(DIHE)=10.726 E(IMPR)=22.941 E(VDW )=9.384 E(ELEC)=104.470 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=7.303 | | 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 774677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9020.116 E(kin)=5803.748 temperature=325.431 | | Etotal =-14823.864 grad(E)=28.003 E(BOND)=2026.750 E(ANGL)=1570.120 | | E(DIHE)=2859.407 E(IMPR)=312.188 E(VDW )=960.363 E(ELEC)=-22670.449 | | E(HARM)=0.000 E(CDIH)=20.121 E(NCS )=0.000 E(NOE )=97.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8894.770 E(kin)=5824.625 temperature=326.601 | | Etotal =-14719.394 grad(E)=28.166 E(BOND)=2063.049 E(ANGL)=1572.757 | | E(DIHE)=2851.356 E(IMPR)=299.591 E(VDW )=827.460 E(ELEC)=-22452.914 | | E(HARM)=0.000 E(CDIH)=19.101 E(NCS )=0.000 E(NOE )=100.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.873 E(kin)=33.647 temperature=1.887 | | Etotal =72.897 grad(E)=0.116 E(BOND)=39.165 E(ANGL)=32.000 | | E(DIHE)=5.069 E(IMPR)=11.361 E(VDW )=73.546 E(ELEC)=141.654 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=5.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8711.280 E(kin)=5847.427 temperature=327.880 | | Etotal =-14558.707 grad(E)=28.397 E(BOND)=2078.376 E(ANGL)=1606.668 | | E(DIHE)=2844.540 E(IMPR)=309.594 E(VDW )=791.708 E(ELEC)=-22309.646 | | E(HARM)=0.000 E(CDIH)=18.875 E(NCS )=0.000 E(NOE )=101.177 | | 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 100 steps ----------------------- | E(kin)+E(total)=229.658 E(kin)=43.761 temperature=2.454 | | Etotal =204.744 grad(E)=0.302 E(BOND)=40.813 E(ANGL)=48.011 | | E(DIHE)=10.809 E(IMPR)=20.682 E(VDW )=63.456 E(ELEC)=189.778 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=6.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9030.813 E(kin)=5833.011 temperature=327.072 | | Etotal =-14863.824 grad(E)=27.918 E(BOND)=2036.641 E(ANGL)=1605.869 | | E(DIHE)=2852.386 E(IMPR)=267.974 E(VDW )=932.887 E(ELEC)=-22675.769 | | E(HARM)=0.000 E(CDIH)=18.809 E(NCS )=0.000 E(NOE )=97.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9025.833 E(kin)=5798.524 temperature=325.138 | | Etotal =-14824.357 grad(E)=27.992 E(BOND)=2057.056 E(ANGL)=1594.370 | | E(DIHE)=2861.270 E(IMPR)=289.447 E(VDW )=909.947 E(ELEC)=-22648.764 | | E(HARM)=0.000 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=98.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.480 E(kin)=34.847 temperature=1.954 | | Etotal =39.972 grad(E)=0.117 E(BOND)=42.089 E(ANGL)=25.972 | | E(DIHE)=7.249 E(IMPR)=10.061 E(VDW )=16.576 E(ELEC)=36.423 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=3.570 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8816.131 E(kin)=5831.126 temperature=326.966 | | Etotal =-14647.257 grad(E)=28.262 E(BOND)=2071.269 E(ANGL)=1602.569 | | E(DIHE)=2850.117 E(IMPR)=302.878 E(VDW )=831.121 E(ELEC)=-22422.685 | | E(HARM)=0.000 E(CDIH)=17.273 E(NCS )=0.000 E(NOE )=100.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=239.512 E(kin)=47.042 temperature=2.638 | | Etotal =210.146 grad(E)=0.319 E(BOND)=42.450 E(ANGL)=42.369 | | E(DIHE)=12.554 E(IMPR)=20.226 E(VDW )=76.700 E(ELEC)=223.626 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=5.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9127.967 E(kin)=5796.780 temperature=325.040 | | Etotal =-14924.747 grad(E)=27.975 E(BOND)=2078.496 E(ANGL)=1572.993 | | E(DIHE)=2852.065 E(IMPR)=298.978 E(VDW )=964.868 E(ELEC)=-22792.584 | | E(HARM)=0.000 E(CDIH)=18.406 E(NCS )=0.000 E(NOE )=82.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9113.338 E(kin)=5807.513 temperature=325.642 | | Etotal =-14920.851 grad(E)=27.896 E(BOND)=2049.249 E(ANGL)=1574.332 | | E(DIHE)=2856.507 E(IMPR)=307.233 E(VDW )=908.631 E(ELEC)=-22726.723 | | E(HARM)=0.000 E(CDIH)=14.388 E(NCS )=0.000 E(NOE )=95.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.136 E(kin)=34.004 temperature=1.907 | | Etotal =46.297 grad(E)=0.176 E(BOND)=28.362 E(ANGL)=26.194 | | E(DIHE)=6.359 E(IMPR)=16.122 E(VDW )=27.305 E(ELEC)=41.459 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=8.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8890.433 E(kin)=5825.223 temperature=326.635 | | Etotal =-14715.655 grad(E)=28.170 E(BOND)=2065.764 E(ANGL)=1595.510 | | E(DIHE)=2851.714 E(IMPR)=303.967 E(VDW )=850.499 E(ELEC)=-22498.694 | | E(HARM)=0.000 E(CDIH)=16.552 E(NCS )=0.000 E(NOE )=99.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=245.055 E(kin)=45.313 temperature=2.541 | | Etotal =218.385 grad(E)=0.330 E(BOND)=40.540 E(ANGL)=40.834 | | E(DIHE)=11.661 E(IMPR)=19.374 E(VDW )=75.664 E(ELEC)=235.092 | | E(HARM)=0.000 E(CDIH)=4.174 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : -0.00980 -0.08599 -0.00014 ang. mom. [amu A/ps] : -49159.38520 13175.17849 -40409.44277 kin. ener. [Kcal/mol] : 2.67793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9365.278 E(kin)=5431.617 temperature=304.565 | | Etotal =-14796.895 grad(E)=28.072 E(BOND)=2046.093 E(ANGL)=1616.797 | | E(DIHE)=2852.065 E(IMPR)=415.428 E(VDW )=964.868 E(ELEC)=-22792.584 | | E(HARM)=0.000 E(CDIH)=18.406 E(NCS )=0.000 E(NOE )=82.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9974.865 E(kin)=5387.860 temperature=302.111 | | Etotal =-15362.724 grad(E)=26.845 E(BOND)=1962.681 E(ANGL)=1480.581 | | E(DIHE)=2868.599 E(IMPR)=287.195 E(VDW )=965.873 E(ELEC)=-23044.227 | | E(HARM)=0.000 E(CDIH)=19.920 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9743.987 E(kin)=5423.625 temperature=304.116 | | Etotal =-15167.611 grad(E)=27.411 E(BOND)=1982.611 E(ANGL)=1525.207 | | E(DIHE)=2863.802 E(IMPR)=301.380 E(VDW )=946.146 E(ELEC)=-22894.993 | | E(HARM)=0.000 E(CDIH)=16.412 E(NCS )=0.000 E(NOE )=91.825 | | 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)=176.678 E(kin)=44.984 temperature=2.522 | | Etotal =147.219 grad(E)=0.320 E(BOND)=32.607 E(ANGL)=44.251 | | E(DIHE)=8.322 E(IMPR)=30.479 E(VDW )=19.876 E(ELEC)=66.015 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10083.716 E(kin)=5336.863 temperature=299.251 | | Etotal =-15420.579 grad(E)=26.889 E(BOND)=1943.848 E(ANGL)=1491.504 | | E(DIHE)=2850.144 E(IMPR)=291.591 E(VDW )=932.596 E(ELEC)=-23045.326 | | E(HARM)=0.000 E(CDIH)=18.163 E(NCS )=0.000 E(NOE )=96.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10041.851 E(kin)=5362.457 temperature=300.686 | | Etotal =-15404.307 grad(E)=27.012 E(BOND)=1945.595 E(ANGL)=1494.041 | | E(DIHE)=2868.312 E(IMPR)=287.483 E(VDW )=988.336 E(ELEC)=-23099.081 | | E(HARM)=0.000 E(CDIH)=17.465 E(NCS )=0.000 E(NOE )=93.542 | | 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)=46.967 E(kin)=26.997 temperature=1.514 | | Etotal =49.445 grad(E)=0.149 E(BOND)=26.567 E(ANGL)=18.189 | | E(DIHE)=6.385 E(IMPR)=8.097 E(VDW )=21.712 E(ELEC)=53.349 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=6.350 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9892.919 E(kin)=5393.041 temperature=302.401 | | Etotal =-15285.959 grad(E)=27.212 E(BOND)=1964.103 E(ANGL)=1509.624 | | E(DIHE)=2866.057 E(IMPR)=294.431 E(VDW )=967.241 E(ELEC)=-22997.037 | | E(HARM)=0.000 E(CDIH)=16.938 E(NCS )=0.000 E(NOE )=92.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.209 E(kin)=48.079 temperature=2.696 | | Etotal =161.448 grad(E)=0.320 E(BOND)=35.030 E(ANGL)=37.247 | | E(DIHE)=7.752 E(IMPR)=23.357 E(VDW )=29.635 E(ELEC)=118.385 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=6.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10068.963 E(kin)=5372.792 temperature=301.266 | | Etotal =-15441.755 grad(E)=26.742 E(BOND)=1895.646 E(ANGL)=1480.185 | | E(DIHE)=2843.339 E(IMPR)=273.136 E(VDW )=915.727 E(ELEC)=-22985.810 | | E(HARM)=0.000 E(CDIH)=20.296 E(NCS )=0.000 E(NOE )=115.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10077.724 E(kin)=5349.001 temperature=299.932 | | Etotal =-15426.725 grad(E)=26.953 E(BOND)=1937.099 E(ANGL)=1483.244 | | E(DIHE)=2848.565 E(IMPR)=276.553 E(VDW )=963.572 E(ELEC)=-23058.095 | | E(HARM)=0.000 E(CDIH)=18.464 E(NCS )=0.000 E(NOE )=103.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.019 E(kin)=31.760 temperature=1.781 | | Etotal =32.812 grad(E)=0.144 E(BOND)=30.028 E(ANGL)=17.664 | | E(DIHE)=4.345 E(IMPR)=13.854 E(VDW )=34.153 E(ELEC)=46.061 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=5.585 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9954.521 E(kin)=5378.361 temperature=301.578 | | Etotal =-15332.881 grad(E)=27.125 E(BOND)=1955.102 E(ANGL)=1500.831 | | E(DIHE)=2860.226 E(IMPR)=288.472 E(VDW )=966.018 E(ELEC)=-23017.390 | | E(HARM)=0.000 E(CDIH)=17.447 E(NCS )=0.000 E(NOE )=96.413 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.282 E(kin)=48.045 temperature=2.694 | | Etotal =148.792 grad(E)=0.300 E(BOND)=35.786 E(ANGL)=34.402 | | E(DIHE)=10.693 E(IMPR)=22.332 E(VDW )=31.262 E(ELEC)=104.302 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=8.002 | | 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 783090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10173.155 E(kin)=5377.581 temperature=301.535 | | Etotal =-15550.736 grad(E)=26.570 E(BOND)=1919.349 E(ANGL)=1466.149 | | E(DIHE)=2871.991 E(IMPR)=273.853 E(VDW )=933.868 E(ELEC)=-23128.008 | | E(HARM)=0.000 E(CDIH)=19.384 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10125.486 E(kin)=5363.422 temperature=300.741 | | Etotal =-15488.908 grad(E)=26.914 E(BOND)=1938.616 E(ANGL)=1477.667 | | E(DIHE)=2849.547 E(IMPR)=281.130 E(VDW )=902.504 E(ELEC)=-23057.817 | | E(HARM)=0.000 E(CDIH)=18.589 E(NCS )=0.000 E(NOE )=100.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.925 E(kin)=31.306 temperature=1.755 | | Etotal =50.163 grad(E)=0.174 E(BOND)=34.196 E(ANGL)=22.992 | | E(DIHE)=8.549 E(IMPR)=9.770 E(VDW )=21.715 E(ELEC)=47.003 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=9.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9997.262 E(kin)=5374.626 temperature=301.369 | | Etotal =-15371.888 grad(E)=27.073 E(BOND)=1950.980 E(ANGL)=1495.040 | | E(DIHE)=2857.556 E(IMPR)=286.637 E(VDW )=950.140 E(ELEC)=-23027.497 | | E(HARM)=0.000 E(CDIH)=17.732 E(NCS )=0.000 E(NOE )=97.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.452 E(kin)=44.923 temperature=2.519 | | Etotal =147.641 grad(E)=0.289 E(BOND)=36.108 E(ANGL)=33.472 | | E(DIHE)=11.199 E(IMPR)=20.199 E(VDW )=40.090 E(ELEC)=94.963 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=8.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.01216 -0.01198 0.00156 ang. mom. [amu A/ps] : 157160.51569 120608.21773 202713.37197 kin. ener. [Kcal/mol] : 0.10504 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10607.364 E(kin)=4836.273 temperature=271.182 | | Etotal =-15443.636 grad(E)=26.779 E(BOND)=1890.640 E(ANGL)=1511.061 | | E(DIHE)=2871.991 E(IMPR)=364.750 E(VDW )=933.868 E(ELEC)=-23128.008 | | E(HARM)=0.000 E(CDIH)=19.384 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 | ------------------------------------------------------------------------------- NBONDS: found 782871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11072.521 E(kin)=4910.824 temperature=275.362 | | Etotal =-15983.345 grad(E)=25.854 E(BOND)=1835.277 E(ANGL)=1375.709 | | E(DIHE)=2856.291 E(IMPR)=279.502 E(VDW )=966.755 E(ELEC)=-23428.529 | | E(HARM)=0.000 E(CDIH)=19.085 E(NCS )=0.000 E(NOE )=112.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10877.097 E(kin)=4962.531 temperature=278.262 | | Etotal =-15839.628 grad(E)=26.098 E(BOND)=1869.814 E(ANGL)=1395.399 | | E(DIHE)=2859.150 E(IMPR)=283.491 E(VDW )=920.869 E(ELEC)=-23290.184 | | E(HARM)=0.000 E(CDIH)=17.961 E(NCS )=0.000 E(NOE )=103.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.132 E(kin)=48.081 temperature=2.696 | | Etotal =156.305 grad(E)=0.290 E(BOND)=30.075 E(ANGL)=41.762 | | E(DIHE)=8.656 E(IMPR)=15.598 E(VDW )=15.110 E(ELEC)=97.288 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=10.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11090.445 E(kin)=4905.097 temperature=275.041 | | Etotal =-15995.542 grad(E)=25.877 E(BOND)=1911.098 E(ANGL)=1328.757 | | E(DIHE)=2857.935 E(IMPR)=276.224 E(VDW )=1054.097 E(ELEC)=-23539.475 | | E(HARM)=0.000 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=102.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11075.058 E(kin)=4906.735 temperature=275.133 | | Etotal =-15981.793 grad(E)=25.850 E(BOND)=1856.607 E(ANGL)=1373.872 | | E(DIHE)=2856.303 E(IMPR)=255.900 E(VDW )=1031.617 E(ELEC)=-23472.840 | | E(HARM)=0.000 E(CDIH)=15.318 E(NCS )=0.000 E(NOE )=101.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.054 E(kin)=32.468 temperature=1.821 | | Etotal =36.621 grad(E)=0.230 E(BOND)=33.565 E(ANGL)=22.584 | | E(DIHE)=4.967 E(IMPR)=10.084 E(VDW )=17.320 E(ELEC)=35.745 | | E(HARM)=0.000 E(CDIH)=2.632 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10976.077 E(kin)=4934.633 temperature=276.697 | | Etotal =-15910.710 grad(E)=25.974 E(BOND)=1863.210 E(ANGL)=1384.635 | | E(DIHE)=2857.726 E(IMPR)=269.695 E(VDW )=976.243 E(ELEC)=-23381.512 | | E(HARM)=0.000 E(CDIH)=16.639 E(NCS )=0.000 E(NOE )=102.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.223 E(kin)=49.611 temperature=2.782 | | Etotal =133.936 grad(E)=0.289 E(BOND)=32.545 E(ANGL)=35.255 | | E(DIHE)=7.199 E(IMPR)=19.048 E(VDW )=57.710 E(ELEC)=117.099 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=8.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11227.795 E(kin)=4926.119 temperature=276.220 | | Etotal =-16153.914 grad(E)=25.510 E(BOND)=1875.555 E(ANGL)=1349.391 | | E(DIHE)=2873.341 E(IMPR)=244.688 E(VDW )=1036.150 E(ELEC)=-23637.128 | | E(HARM)=0.000 E(CDIH)=12.276 E(NCS )=0.000 E(NOE )=91.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11182.852 E(kin)=4921.284 temperature=275.949 | | Etotal =-16104.137 grad(E)=25.695 E(BOND)=1837.640 E(ANGL)=1349.083 | | E(DIHE)=2875.487 E(IMPR)=264.868 E(VDW )=1038.751 E(ELEC)=-23576.778 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=94.556 | | 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)=51.040 E(kin)=28.613 temperature=1.604 | | Etotal =50.123 grad(E)=0.196 E(BOND)=32.946 E(ANGL)=20.633 | | E(DIHE)=5.268 E(IMPR)=10.415 E(VDW )=11.116 E(ELEC)=48.976 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=4.502 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11045.002 E(kin)=4930.183 temperature=276.448 | | Etotal =-15975.186 grad(E)=25.881 E(BOND)=1854.687 E(ANGL)=1372.785 | | E(DIHE)=2863.647 E(IMPR)=268.086 E(VDW )=997.079 E(ELEC)=-23446.600 | | E(HARM)=0.000 E(CDIH)=15.179 E(NCS )=0.000 E(NOE )=99.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.581 E(kin)=44.197 temperature=2.478 | | Etotal =145.296 grad(E)=0.293 E(BOND)=34.832 E(ANGL)=35.375 | | E(DIHE)=10.672 E(IMPR)=16.829 E(VDW )=55.944 E(ELEC)=135.698 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=8.385 | | 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 784590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11250.018 E(kin)=4941.354 temperature=277.074 | | Etotal =-16191.371 grad(E)=25.192 E(BOND)=1848.439 E(ANGL)=1344.703 | | E(DIHE)=2855.256 E(IMPR)=261.780 E(VDW )=1112.084 E(ELEC)=-23725.122 | | E(HARM)=0.000 E(CDIH)=15.542 E(NCS )=0.000 E(NOE )=95.946 | | 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)=-11233.127 E(kin)=4906.700 temperature=275.131 | | Etotal =-16139.827 grad(E)=25.617 E(BOND)=1849.337 E(ANGL)=1353.521 | | E(DIHE)=2866.775 E(IMPR)=258.745 E(VDW )=1066.516 E(ELEC)=-23640.584 | | E(HARM)=0.000 E(CDIH)=15.297 E(NCS )=0.000 E(NOE )=90.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.647 E(kin)=22.127 temperature=1.241 | | Etotal =24.080 grad(E)=0.173 E(BOND)=30.679 E(ANGL)=24.230 | | E(DIHE)=9.345 E(IMPR)=8.776 E(VDW )=41.798 E(ELEC)=66.748 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=3.462 | | 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)=-11092.034 E(kin)=4924.312 temperature=276.119 | | Etotal =-16016.346 grad(E)=25.815 E(BOND)=1853.350 E(ANGL)=1367.969 | | E(DIHE)=2864.429 E(IMPR)=265.751 E(VDW )=1014.438 E(ELEC)=-23495.096 | | E(HARM)=0.000 E(CDIH)=15.208 E(NCS )=0.000 E(NOE )=97.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.737 E(kin)=41.120 temperature=2.306 | | Etotal =145.123 grad(E)=0.291 E(BOND)=33.920 E(ANGL)=33.984 | | E(DIHE)=10.445 E(IMPR)=15.749 E(VDW )=60.730 E(ELEC)=148.256 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=8.500 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : -0.01037 0.02241 -0.01669 ang. mom. [amu A/ps] :-112504.49350 405237.99976 19899.42787 kin. ener. [Kcal/mol] : 0.31759 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11562.599 E(kin)=4537.896 temperature=254.451 | | Etotal =-16100.495 grad(E)=25.451 E(BOND)=1819.265 E(ANGL)=1386.615 | | E(DIHE)=2855.256 E(IMPR)=339.917 E(VDW )=1112.084 E(ELEC)=-23725.122 | | E(HARM)=0.000 E(CDIH)=15.542 E(NCS )=0.000 E(NOE )=95.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12094.510 E(kin)=4493.072 temperature=251.938 | | Etotal =-16587.581 grad(E)=24.568 E(BOND)=1844.825 E(ANGL)=1266.152 | | E(DIHE)=2859.510 E(IMPR)=263.263 E(VDW )=1057.361 E(ELEC)=-23981.664 | | E(HARM)=0.000 E(CDIH)=15.451 E(NCS )=0.000 E(NOE )=87.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11874.527 E(kin)=4522.718 temperature=253.600 | | Etotal =-16397.245 grad(E)=25.045 E(BOND)=1793.528 E(ANGL)=1305.707 | | E(DIHE)=2862.654 E(IMPR)=265.916 E(VDW )=1108.482 E(ELEC)=-23847.228 | | E(HARM)=0.000 E(CDIH)=16.050 E(NCS )=0.000 E(NOE )=97.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.141 E(kin)=30.115 temperature=1.689 | | Etotal =142.498 grad(E)=0.280 E(BOND)=38.163 E(ANGL)=29.979 | | E(DIHE)=3.840 E(IMPR)=20.103 E(VDW )=15.866 E(ELEC)=85.189 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=7.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12205.227 E(kin)=4450.655 temperature=249.559 | | Etotal =-16655.882 grad(E)=24.469 E(BOND)=1791.980 E(ANGL)=1245.441 | | E(DIHE)=2837.526 E(IMPR)=243.413 E(VDW )=1090.599 E(ELEC)=-23979.950 | | E(HARM)=0.000 E(CDIH)=11.851 E(NCS )=0.000 E(NOE )=103.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12189.341 E(kin)=4471.127 temperature=250.707 | | Etotal =-16660.469 grad(E)=24.579 E(BOND)=1749.461 E(ANGL)=1241.888 | | E(DIHE)=2859.952 E(IMPR)=257.417 E(VDW )=1076.282 E(ELEC)=-23956.377 | | E(HARM)=0.000 E(CDIH)=14.627 E(NCS )=0.000 E(NOE )=96.281 | | 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)=34.533 E(kin)=28.264 temperature=1.585 | | Etotal =28.112 grad(E)=0.154 E(BOND)=39.763 E(ANGL)=21.186 | | E(DIHE)=6.016 E(IMPR)=8.139 E(VDW )=28.403 E(ELEC)=35.660 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=6.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12031.934 E(kin)=4496.923 temperature=252.154 | | Etotal =-16528.857 grad(E)=24.812 E(BOND)=1771.495 E(ANGL)=1273.798 | | E(DIHE)=2861.303 E(IMPR)=261.666 E(VDW )=1092.382 E(ELEC)=-23901.802 | | E(HARM)=0.000 E(CDIH)=15.339 E(NCS )=0.000 E(NOE )=96.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.438 E(kin)=38.965 temperature=2.185 | | Etotal =166.942 grad(E)=0.324 E(BOND)=44.769 E(ANGL)=41.134 | | E(DIHE)=5.224 E(IMPR)=15.914 E(VDW )=28.079 E(ELEC)=85.105 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=6.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12265.554 E(kin)=4453.707 temperature=249.731 | | Etotal =-16719.261 grad(E)=24.633 E(BOND)=1785.692 E(ANGL)=1265.164 | | E(DIHE)=2846.008 E(IMPR)=260.688 E(VDW )=1129.674 E(ELEC)=-24123.641 | | E(HARM)=0.000 E(CDIH)=9.820 E(NCS )=0.000 E(NOE )=107.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12231.665 E(kin)=4466.763 temperature=250.463 | | Etotal =-16698.428 grad(E)=24.553 E(BOND)=1752.247 E(ANGL)=1266.659 | | E(DIHE)=2841.893 E(IMPR)=247.241 E(VDW )=1150.719 E(ELEC)=-24070.084 | | E(HARM)=0.000 E(CDIH)=13.657 E(NCS )=0.000 E(NOE )=99.240 | | 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)=30.528 E(kin)=24.203 temperature=1.357 | | Etotal =38.182 grad(E)=0.139 E(BOND)=37.301 E(ANGL)=22.141 | | E(DIHE)=5.702 E(IMPR)=7.281 E(VDW )=20.524 E(ELEC)=60.745 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12098.511 E(kin)=4486.870 temperature=251.590 | | Etotal =-16585.381 grad(E)=24.726 E(BOND)=1765.079 E(ANGL)=1271.418 | | E(DIHE)=2854.833 E(IMPR)=256.858 E(VDW )=1111.828 E(ELEC)=-23957.896 | | E(HARM)=0.000 E(CDIH)=14.778 E(NCS )=0.000 E(NOE )=97.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.117 E(kin)=37.544 temperature=2.105 | | Etotal =159.548 grad(E)=0.302 E(BOND)=43.385 E(ANGL)=36.093 | | E(DIHE)=10.619 E(IMPR)=15.256 E(VDW )=37.714 E(ELEC)=111.138 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=6.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12259.717 E(kin)=4409.775 temperature=247.267 | | Etotal =-16669.491 grad(E)=24.725 E(BOND)=1780.202 E(ANGL)=1249.908 | | E(DIHE)=2870.757 E(IMPR)=271.616 E(VDW )=1085.172 E(ELEC)=-24046.271 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=111.324 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12298.060 E(kin)=4456.896 temperature=249.909 | | Etotal =-16754.957 grad(E)=24.463 E(BOND)=1743.768 E(ANGL)=1244.600 | | E(DIHE)=2862.014 E(IMPR)=252.640 E(VDW )=1124.098 E(ELEC)=-24097.530 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=102.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.072 E(kin)=25.365 temperature=1.422 | | Etotal =31.077 grad(E)=0.130 E(BOND)=38.665 E(ANGL)=17.429 | | E(DIHE)=10.512 E(IMPR)=9.586 E(VDW )=19.262 E(ELEC)=36.831 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=5.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12148.398 E(kin)=4479.376 temperature=251.170 | | Etotal =-16627.775 grad(E)=24.660 E(BOND)=1759.751 E(ANGL)=1264.714 | | E(DIHE)=2856.628 E(IMPR)=255.803 E(VDW )=1114.895 E(ELEC)=-23992.805 | | E(HARM)=0.000 E(CDIH)=14.382 E(NCS )=0.000 E(NOE )=98.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.105 E(kin)=37.235 temperature=2.088 | | Etotal =157.242 grad(E)=0.293 E(BOND)=43.250 E(ANGL)=34.465 | | E(DIHE)=11.039 E(IMPR)=14.173 E(VDW )=34.463 E(ELEC)=115.146 | | E(HARM)=0.000 E(CDIH)=2.830 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.03151 0.00751 0.01586 ang. mom. [amu A/ps] : 27041.76184 39824.02164 12588.89829 kin. ener. [Kcal/mol] : 0.46506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12671.575 E(kin)=3899.537 temperature=218.657 | | Etotal =-16571.112 grad(E)=25.194 E(BOND)=1753.159 E(ANGL)=1288.530 | | E(DIHE)=2870.757 E(IMPR)=358.417 E(VDW )=1085.172 E(ELEC)=-24046.271 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=111.324 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13217.171 E(kin)=4059.070 temperature=227.602 | | Etotal =-17276.241 grad(E)=23.764 E(BOND)=1654.410 E(ANGL)=1158.761 | | E(DIHE)=2855.159 E(IMPR)=243.984 E(VDW )=1147.018 E(ELEC)=-24448.809 | | E(HARM)=0.000 E(CDIH)=9.831 E(NCS )=0.000 E(NOE )=103.405 | | 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)=-12970.227 E(kin)=4082.281 temperature=228.904 | | Etotal =-17052.509 grad(E)=24.021 E(BOND)=1668.058 E(ANGL)=1177.244 | | E(DIHE)=2867.799 E(IMPR)=254.091 E(VDW )=1111.743 E(ELEC)=-24247.690 | | E(HARM)=0.000 E(CDIH)=13.019 E(NCS )=0.000 E(NOE )=103.227 | | 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)=173.885 E(kin)=39.459 temperature=2.213 | | Etotal =163.848 grad(E)=0.366 E(BOND)=34.550 E(ANGL)=41.559 | | E(DIHE)=4.836 E(IMPR)=20.365 E(VDW )=25.734 E(ELEC)=126.559 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=6.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13334.584 E(kin)=4045.199 temperature=226.825 | | Etotal =-17379.782 grad(E)=23.326 E(BOND)=1698.649 E(ANGL)=1119.273 | | E(DIHE)=2843.059 E(IMPR)=236.755 E(VDW )=1201.385 E(ELEC)=-24590.335 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=102.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13299.673 E(kin)=4025.920 temperature=225.744 | | Etotal =-17325.593 grad(E)=23.574 E(BOND)=1637.401 E(ANGL)=1147.626 | | E(DIHE)=2849.568 E(IMPR)=238.181 E(VDW )=1185.051 E(ELEC)=-24495.575 | | E(HARM)=0.000 E(CDIH)=11.969 E(NCS )=0.000 E(NOE )=100.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.639 E(kin)=34.987 temperature=1.962 | | Etotal =39.035 grad(E)=0.203 E(BOND)=35.944 E(ANGL)=27.217 | | E(DIHE)=3.807 E(IMPR)=6.925 E(VDW )=52.113 E(ELEC)=61.584 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=7.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13134.950 E(kin)=4054.101 temperature=227.324 | | Etotal =-17189.051 grad(E)=23.797 E(BOND)=1652.730 E(ANGL)=1162.435 | | E(DIHE)=2858.683 E(IMPR)=246.136 E(VDW )=1148.397 E(ELEC)=-24371.632 | | E(HARM)=0.000 E(CDIH)=12.494 E(NCS )=0.000 E(NOE )=101.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.691 E(kin)=46.741 temperature=2.621 | | Etotal =181.187 grad(E)=0.371 E(BOND)=38.442 E(ANGL)=38.122 | | E(DIHE)=10.102 E(IMPR)=17.165 E(VDW )=55.068 E(ELEC)=158.954 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=7.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13376.635 E(kin)=4035.120 temperature=226.259 | | Etotal =-17411.755 grad(E)=23.236 E(BOND)=1646.111 E(ANGL)=1149.732 | | E(DIHE)=2848.053 E(IMPR)=236.534 E(VDW )=1279.268 E(ELEC)=-24678.777 | | E(HARM)=0.000 E(CDIH)=11.536 E(NCS )=0.000 E(NOE )=95.789 | | 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)=-13385.677 E(kin)=4017.478 temperature=225.270 | | Etotal =-17403.155 grad(E)=23.444 E(BOND)=1637.201 E(ANGL)=1139.227 | | E(DIHE)=2850.409 E(IMPR)=236.643 E(VDW )=1255.734 E(ELEC)=-24631.714 | | E(HARM)=0.000 E(CDIH)=11.703 E(NCS )=0.000 E(NOE )=97.642 | | 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)=17.010 E(kin)=28.091 temperature=1.575 | | Etotal =27.170 grad(E)=0.230 E(BOND)=27.631 E(ANGL)=18.552 | | E(DIHE)=3.599 E(IMPR)=7.113 E(VDW )=38.744 E(ELEC)=43.377 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=4.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13218.526 E(kin)=4041.893 temperature=226.639 | | Etotal =-17260.419 grad(E)=23.680 E(BOND)=1647.553 E(ANGL)=1154.699 | | E(DIHE)=2855.925 E(IMPR)=242.972 E(VDW )=1184.176 E(ELEC)=-24458.326 | | E(HARM)=0.000 E(CDIH)=12.230 E(NCS )=0.000 E(NOE )=100.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.269 E(kin)=44.917 temperature=2.519 | | Etotal =179.774 grad(E)=0.370 E(BOND)=35.962 E(ANGL)=34.688 | | E(DIHE)=9.357 E(IMPR)=15.274 E(VDW )=71.290 E(ELEC)=180.287 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=6.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13385.865 E(kin)=3995.227 temperature=224.022 | | Etotal =-17381.093 grad(E)=23.635 E(BOND)=1634.251 E(ANGL)=1182.241 | | E(DIHE)=2844.270 E(IMPR)=258.500 E(VDW )=1283.283 E(ELEC)=-24695.267 | | E(HARM)=0.000 E(CDIH)=15.749 E(NCS )=0.000 E(NOE )=95.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13384.323 E(kin)=4013.821 temperature=225.065 | | Etotal =-17398.144 grad(E)=23.438 E(BOND)=1637.477 E(ANGL)=1149.944 | | E(DIHE)=2850.894 E(IMPR)=240.279 E(VDW )=1287.401 E(ELEC)=-24674.785 | | E(HARM)=0.000 E(CDIH)=12.689 E(NCS )=0.000 E(NOE )=97.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.117 E(kin)=20.782 temperature=1.165 | | Etotal =22.195 grad(E)=0.146 E(BOND)=20.717 E(ANGL)=18.171 | | E(DIHE)=6.238 E(IMPR)=11.579 E(VDW )=12.510 E(ELEC)=25.464 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=7.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13259.975 E(kin)=4034.875 temperature=226.246 | | Etotal =-17294.850 grad(E)=23.619 E(BOND)=1645.034 E(ANGL)=1153.510 | | E(DIHE)=2854.668 E(IMPR)=242.299 E(VDW )=1209.982 E(ELEC)=-24512.441 | | E(HARM)=0.000 E(CDIH)=12.345 E(NCS )=0.000 E(NOE )=99.753 | | 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 200 steps ----------------------- | E(kin)+E(total)=192.601 E(kin)=42.058 temperature=2.358 | | Etotal =167.089 grad(E)=0.345 E(BOND)=33.110 E(ANGL)=31.452 | | E(DIHE)=8.952 E(IMPR)=14.486 E(VDW )=76.477 E(ELEC)=182.551 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=6.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : -0.01008 -0.01914 -0.03588 ang. mom. [amu A/ps] : 59351.77174-137963.85636-152147.20734 kin. ener. [Kcal/mol] : 0.62766 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13819.201 E(kin)=3525.724 temperature=197.696 | | Etotal =-17344.925 grad(E)=23.779 E(BOND)=1611.559 E(ANGL)=1220.458 | | E(DIHE)=2844.270 E(IMPR)=279.142 E(VDW )=1283.283 E(ELEC)=-24695.267 | | E(HARM)=0.000 E(CDIH)=15.749 E(NCS )=0.000 E(NOE )=95.880 | | 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 803883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14312.218 E(kin)=3612.079 temperature=202.538 | | Etotal =-17924.297 grad(E)=22.310 E(BOND)=1562.632 E(ANGL)=1062.086 | | E(DIHE)=2845.121 E(IMPR)=215.465 E(VDW )=1293.103 E(ELEC)=-25001.099 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=85.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14119.620 E(kin)=3628.310 temperature=203.449 | | Etotal =-17747.931 grad(E)=22.795 E(BOND)=1553.046 E(ANGL)=1076.868 | | E(DIHE)=2844.202 E(IMPR)=233.241 E(VDW )=1237.451 E(ELEC)=-24799.588 | | E(HARM)=0.000 E(CDIH)=14.430 E(NCS )=0.000 E(NOE )=92.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.436 E(kin)=39.214 temperature=2.199 | | Etotal =131.437 grad(E)=0.355 E(BOND)=25.765 E(ANGL)=29.394 | | E(DIHE)=4.606 E(IMPR)=10.605 E(VDW )=30.429 E(ELEC)=105.370 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14416.684 E(kin)=3552.545 temperature=199.200 | | Etotal =-17969.228 grad(E)=22.300 E(BOND)=1556.248 E(ANGL)=1028.857 | | E(DIHE)=2841.308 E(IMPR)=226.714 E(VDW )=1356.556 E(ELEC)=-25085.374 | | E(HARM)=0.000 E(CDIH)=12.692 E(NCS )=0.000 E(NOE )=93.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14393.156 E(kin)=3578.044 temperature=200.630 | | Etotal =-17971.200 grad(E)=22.358 E(BOND)=1538.723 E(ANGL)=1030.838 | | E(DIHE)=2845.659 E(IMPR)=226.696 E(VDW )=1325.047 E(ELEC)=-25043.985 | | E(HARM)=0.000 E(CDIH)=12.664 E(NCS )=0.000 E(NOE )=93.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.014 E(kin)=23.881 temperature=1.339 | | Etotal =32.659 grad(E)=0.158 E(BOND)=29.358 E(ANGL)=13.082 | | E(DIHE)=4.597 E(IMPR)=7.313 E(VDW )=19.111 E(ELEC)=40.552 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=3.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14256.388 E(kin)=3603.177 temperature=202.039 | | Etotal =-17859.565 grad(E)=22.576 E(BOND)=1545.884 E(ANGL)=1053.853 | | E(DIHE)=2844.930 E(IMPR)=229.968 E(VDW )=1281.249 E(ELEC)=-24921.786 | | E(HARM)=0.000 E(CDIH)=13.547 E(NCS )=0.000 E(NOE )=92.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.888 E(kin)=41.057 temperature=2.302 | | Etotal =147.083 grad(E)=0.351 E(BOND)=28.533 E(ANGL)=32.361 | | E(DIHE)=4.659 E(IMPR)=9.679 E(VDW )=50.634 E(ELEC)=145.966 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=4.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14406.167 E(kin)=3594.141 temperature=201.533 | | Etotal =-18000.308 grad(E)=22.342 E(BOND)=1511.430 E(ANGL)=1057.336 | | E(DIHE)=2841.804 E(IMPR)=234.912 E(VDW )=1326.252 E(ELEC)=-25086.093 | | E(HARM)=0.000 E(CDIH)=11.880 E(NCS )=0.000 E(NOE )=102.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14379.715 E(kin)=3566.881 temperature=200.004 | | Etotal =-17946.595 grad(E)=22.385 E(BOND)=1530.906 E(ANGL)=1050.643 | | E(DIHE)=2845.728 E(IMPR)=223.548 E(VDW )=1310.197 E(ELEC)=-25018.177 | | E(HARM)=0.000 E(CDIH)=13.682 E(NCS )=0.000 E(NOE )=96.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.142 E(kin)=21.601 temperature=1.211 | | Etotal =27.687 grad(E)=0.116 E(BOND)=30.509 E(ANGL)=18.680 | | E(DIHE)=4.089 E(IMPR)=7.434 E(VDW )=22.808 E(ELEC)=40.143 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=4.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14297.497 E(kin)=3591.078 temperature=201.361 | | Etotal =-17888.575 grad(E)=22.512 E(BOND)=1540.891 E(ANGL)=1052.783 | | E(DIHE)=2845.196 E(IMPR)=227.828 E(VDW )=1290.898 E(ELEC)=-24953.917 | | E(HARM)=0.000 E(CDIH)=13.592 E(NCS )=0.000 E(NOE )=94.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.369 E(kin)=39.650 temperature=2.223 | | Etotal =127.910 grad(E)=0.308 E(BOND)=30.048 E(ANGL)=28.579 | | E(DIHE)=4.493 E(IMPR)=9.489 E(VDW )=45.484 E(ELEC)=129.638 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=4.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14455.001 E(kin)=3557.839 temperature=199.497 | | Etotal =-18012.840 grad(E)=22.303 E(BOND)=1557.484 E(ANGL)=1007.499 | | E(DIHE)=2848.404 E(IMPR)=235.735 E(VDW )=1389.866 E(ELEC)=-25163.021 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=99.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14437.474 E(kin)=3571.672 temperature=200.273 | | Etotal =-18009.146 grad(E)=22.311 E(BOND)=1521.441 E(ANGL)=1025.717 | | E(DIHE)=2849.002 E(IMPR)=226.204 E(VDW )=1330.164 E(ELEC)=-25074.502 | | E(HARM)=0.000 E(CDIH)=13.631 E(NCS )=0.000 E(NOE )=99.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.411 E(kin)=20.016 temperature=1.122 | | Etotal =21.449 grad(E)=0.138 E(BOND)=25.728 E(ANGL)=11.709 | | E(DIHE)=3.855 E(IMPR)=9.002 E(VDW )=18.721 E(ELEC)=39.305 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=3.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14332.491 E(kin)=3586.227 temperature=201.089 | | Etotal =-17918.718 grad(E)=22.462 E(BOND)=1536.029 E(ANGL)=1046.017 | | E(DIHE)=2846.148 E(IMPR)=227.422 E(VDW )=1300.715 E(ELEC)=-24984.063 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=95.413 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.728 E(kin)=36.740 temperature=2.060 | | Etotal =122.929 grad(E)=0.289 E(BOND)=30.226 E(ANGL)=28.004 | | E(DIHE)=4.644 E(IMPR)=9.396 E(VDW )=43.913 E(ELEC)=125.368 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : -0.02027 0.00449 -0.01776 ang. mom. [amu A/ps] : 27200.14424 -74106.48194 68654.92147 kin. ener. [Kcal/mol] : 0.26683 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14857.743 E(kin)=3132.803 temperature=175.664 | | Etotal =-17990.546 grad(E)=22.356 E(BOND)=1535.379 E(ANGL)=1040.638 | | E(DIHE)=2848.404 E(IMPR)=246.995 E(VDW )=1389.866 E(ELEC)=-25163.021 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=99.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15324.388 E(kin)=3145.247 temperature=176.362 | | Etotal =-18469.635 grad(E)=20.885 E(BOND)=1447.756 E(ANGL)=951.754 | | E(DIHE)=2839.754 E(IMPR)=203.488 E(VDW )=1331.437 E(ELEC)=-25344.109 | | E(HARM)=0.000 E(CDIH)=12.330 E(NCS )=0.000 E(NOE )=87.954 | | 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)=-15162.623 E(kin)=3177.313 temperature=178.160 | | Etotal =-18339.936 grad(E)=21.285 E(BOND)=1465.489 E(ANGL)=957.058 | | E(DIHE)=2847.852 E(IMPR)=209.067 E(VDW )=1309.995 E(ELEC)=-25242.571 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=97.753 | | 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)=146.325 E(kin)=37.344 temperature=2.094 | | Etotal =118.487 grad(E)=0.299 E(BOND)=30.102 E(ANGL)=29.621 | | E(DIHE)=4.572 E(IMPR)=8.826 E(VDW )=36.109 E(ELEC)=61.539 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=4.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15435.188 E(kin)=3136.322 temperature=175.862 | | Etotal =-18571.510 grad(E)=20.857 E(BOND)=1476.982 E(ANGL)=909.592 | | E(DIHE)=2835.385 E(IMPR)=208.015 E(VDW )=1414.359 E(ELEC)=-25530.809 | | E(HARM)=0.000 E(CDIH)=10.350 E(NCS )=0.000 E(NOE )=104.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15380.692 E(kin)=3134.827 temperature=175.778 | | Etotal =-18515.519 grad(E)=20.919 E(BOND)=1445.812 E(ANGL)=947.675 | | E(DIHE)=2841.513 E(IMPR)=202.008 E(VDW )=1383.205 E(ELEC)=-25444.184 | | E(HARM)=0.000 E(CDIH)=12.054 E(NCS )=0.000 E(NOE )=96.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.421 E(kin)=19.004 temperature=1.066 | | Etotal =40.176 grad(E)=0.219 E(BOND)=25.532 E(ANGL)=22.111 | | E(DIHE)=6.833 E(IMPR)=8.199 E(VDW )=28.623 E(ELEC)=60.590 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=7.085 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15271.658 E(kin)=3156.070 temperature=176.969 | | Etotal =-18427.728 grad(E)=21.102 E(BOND)=1455.651 E(ANGL)=952.367 | | E(DIHE)=2844.682 E(IMPR)=205.537 E(VDW )=1346.600 E(ELEC)=-25343.377 | | E(HARM)=0.000 E(CDIH)=13.737 E(NCS )=0.000 E(NOE )=97.075 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.385 E(kin)=36.458 temperature=2.044 | | Etotal =124.635 grad(E)=0.320 E(BOND)=29.594 E(ANGL)=26.555 | | E(DIHE)=6.621 E(IMPR)=9.221 E(VDW )=49.005 E(ELEC)=117.860 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=5.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15537.458 E(kin)=3117.453 temperature=174.803 | | Etotal =-18654.911 grad(E)=20.859 E(BOND)=1458.232 E(ANGL)=936.085 | | E(DIHE)=2836.884 E(IMPR)=198.584 E(VDW )=1427.671 E(ELEC)=-25612.089 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=89.897 | | 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)=-15494.544 E(kin)=3133.250 temperature=175.689 | | Etotal =-18627.794 grad(E)=20.737 E(BOND)=1431.991 E(ANGL)=923.316 | | E(DIHE)=2841.064 E(IMPR)=202.086 E(VDW )=1410.267 E(ELEC)=-25545.823 | | E(HARM)=0.000 E(CDIH)=12.753 E(NCS )=0.000 E(NOE )=96.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.252 E(kin)=12.264 temperature=0.688 | | Etotal =25.601 grad(E)=0.133 E(BOND)=29.087 E(ANGL)=16.049 | | E(DIHE)=4.114 E(IMPR)=7.561 E(VDW )=11.955 E(ELEC)=34.159 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=5.469 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15345.953 E(kin)=3148.463 temperature=176.542 | | Etotal =-18494.416 grad(E)=20.981 E(BOND)=1447.764 E(ANGL)=942.683 | | E(DIHE)=2843.476 E(IMPR)=204.387 E(VDW )=1367.823 E(ELEC)=-25410.859 | | E(HARM)=0.000 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=96.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.555 E(kin)=32.434 temperature=1.819 | | Etotal =139.532 grad(E)=0.322 E(BOND)=31.469 E(ANGL)=27.267 | | E(DIHE)=6.146 E(IMPR)=8.853 E(VDW )=50.492 E(ELEC)=136.957 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=5.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15474.012 E(kin)=3080.840 temperature=172.751 | | Etotal =-18554.853 grad(E)=21.100 E(BOND)=1468.981 E(ANGL)=956.690 | | E(DIHE)=2845.563 E(IMPR)=214.614 E(VDW )=1479.487 E(ELEC)=-25629.810 | | E(HARM)=0.000 E(CDIH)=12.560 E(NCS )=0.000 E(NOE )=97.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15513.029 E(kin)=3112.608 temperature=174.532 | | Etotal =-18625.637 grad(E)=20.707 E(BOND)=1428.960 E(ANGL)=928.075 | | E(DIHE)=2836.097 E(IMPR)=204.087 E(VDW )=1440.304 E(ELEC)=-25567.829 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=92.573 | | 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)=27.561 E(kin)=16.387 temperature=0.919 | | Etotal =33.256 grad(E)=0.141 E(BOND)=29.348 E(ANGL)=19.702 | | E(DIHE)=4.626 E(IMPR)=6.434 E(VDW )=18.165 E(ELEC)=41.389 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=1.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15387.722 E(kin)=3139.499 temperature=176.040 | | Etotal =-18527.222 grad(E)=20.912 E(BOND)=1443.063 E(ANGL)=939.031 | | E(DIHE)=2841.631 E(IMPR)=204.312 E(VDW )=1385.943 E(ELEC)=-25450.102 | | E(HARM)=0.000 E(CDIH)=13.081 E(NCS )=0.000 E(NOE )=95.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.645 E(kin)=33.123 temperature=1.857 | | Etotal =134.562 grad(E)=0.311 E(BOND)=32.005 E(ANGL)=26.357 | | E(DIHE)=6.625 E(IMPR)=8.316 E(VDW )=54.586 E(ELEC)=138.261 | | E(HARM)=0.000 E(CDIH)=2.364 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.02932 -0.01035 -0.00505 ang. mom. [amu A/ps] : 30278.49462 -39197.15173 147268.50166 kin. ener. [Kcal/mol] : 0.35474 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15834.102 E(kin)=2691.236 temperature=150.904 | | Etotal =-18525.338 grad(E)=21.240 E(BOND)=1457.676 E(ANGL)=988.197 | | E(DIHE)=2845.563 E(IMPR)=223.927 E(VDW )=1479.487 E(ELEC)=-25629.810 | | E(HARM)=0.000 E(CDIH)=12.560 E(NCS )=0.000 E(NOE )=97.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16391.251 E(kin)=2685.822 temperature=150.601 | | Etotal =-19077.074 grad(E)=19.675 E(BOND)=1375.609 E(ANGL)=846.874 | | E(DIHE)=2834.310 E(IMPR)=181.629 E(VDW )=1452.826 E(ELEC)=-25869.435 | | E(HARM)=0.000 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=91.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16181.146 E(kin)=2742.811 temperature=153.796 | | Etotal =-18923.956 grad(E)=19.940 E(BOND)=1371.388 E(ANGL)=864.731 | | E(DIHE)=2838.044 E(IMPR)=191.185 E(VDW )=1438.347 E(ELEC)=-25733.458 | | E(HARM)=0.000 E(CDIH)=12.571 E(NCS )=0.000 E(NOE )=93.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.265 E(kin)=37.608 temperature=2.109 | | Etotal =138.446 grad(E)=0.361 E(BOND)=27.128 E(ANGL)=31.183 | | E(DIHE)=4.156 E(IMPR)=9.134 E(VDW )=21.378 E(ELEC)=93.464 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16400.141 E(kin)=2685.983 temperature=150.610 | | Etotal =-19086.124 grad(E)=19.626 E(BOND)=1355.572 E(ANGL)=826.103 | | E(DIHE)=2832.298 E(IMPR)=200.582 E(VDW )=1479.413 E(ELEC)=-25888.004 | | E(HARM)=0.000 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=98.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16401.950 E(kin)=2675.667 temperature=150.031 | | Etotal =-19077.617 grad(E)=19.552 E(BOND)=1345.417 E(ANGL)=834.892 | | E(DIHE)=2840.593 E(IMPR)=181.736 E(VDW )=1474.469 E(ELEC)=-25862.189 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=95.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.258 E(kin)=15.665 temperature=0.878 | | Etotal =15.968 grad(E)=0.163 E(BOND)=19.574 E(ANGL)=12.336 | | E(DIHE)=5.697 E(IMPR)=8.291 E(VDW )=16.590 E(ELEC)=23.972 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=2.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16291.548 E(kin)=2709.239 temperature=151.914 | | Etotal =-19000.786 grad(E)=19.746 E(BOND)=1358.403 E(ANGL)=849.811 | | E(DIHE)=2839.318 E(IMPR)=186.460 E(VDW )=1456.408 E(ELEC)=-25797.823 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=94.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.321 E(kin)=44.238 temperature=2.481 | | Etotal =124.956 grad(E)=0.341 E(BOND)=26.985 E(ANGL)=28.015 | | E(DIHE)=5.147 E(IMPR)=9.920 E(VDW )=26.312 E(ELEC)=93.798 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=3.499 | | 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 810798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16456.978 E(kin)=2679.276 temperature=150.234 | | Etotal =-19136.254 grad(E)=19.306 E(BOND)=1314.953 E(ANGL)=838.362 | | E(DIHE)=2831.626 E(IMPR)=181.821 E(VDW )=1420.635 E(ELEC)=-25825.603 | | E(HARM)=0.000 E(CDIH)=11.461 E(NCS )=0.000 E(NOE )=90.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16451.224 E(kin)=2681.618 temperature=150.365 | | Etotal =-19132.842 grad(E)=19.452 E(BOND)=1339.256 E(ANGL)=828.819 | | E(DIHE)=2834.695 E(IMPR)=182.740 E(VDW )=1446.430 E(ELEC)=-25870.250 | | E(HARM)=0.000 E(CDIH)=11.871 E(NCS )=0.000 E(NOE )=93.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.851 E(kin)=20.394 temperature=1.144 | | Etotal =19.406 grad(E)=0.123 E(BOND)=24.390 E(ANGL)=11.519 | | E(DIHE)=3.950 E(IMPR)=6.030 E(VDW )=32.597 E(ELEC)=32.683 | | E(HARM)=0.000 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=3.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16344.773 E(kin)=2700.032 temperature=151.398 | | Etotal =-19044.805 grad(E)=19.648 E(BOND)=1352.020 E(ANGL)=842.814 | | E(DIHE)=2837.777 E(IMPR)=185.220 E(VDW )=1453.082 E(ELEC)=-25821.965 | | E(HARM)=0.000 E(CDIH)=12.102 E(NCS )=0.000 E(NOE )=94.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.099 E(kin)=40.160 temperature=2.252 | | Etotal =120.042 grad(E)=0.319 E(BOND)=27.663 E(ANGL)=25.795 | | E(DIHE)=5.255 E(IMPR)=8.989 E(VDW )=28.946 E(ELEC)=85.948 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=3.463 | | 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 811800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16442.235 E(kin)=2681.367 temperature=150.351 | | Etotal =-19123.602 grad(E)=19.516 E(BOND)=1344.969 E(ANGL)=810.724 | | E(DIHE)=2835.464 E(IMPR)=181.055 E(VDW )=1525.365 E(ELEC)=-25925.825 | | E(HARM)=0.000 E(CDIH)=12.060 E(NCS )=0.000 E(NOE )=92.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16440.182 E(kin)=2673.835 temperature=149.929 | | Etotal =-19114.017 grad(E)=19.493 E(BOND)=1343.139 E(ANGL)=829.063 | | E(DIHE)=2838.792 E(IMPR)=183.170 E(VDW )=1487.904 E(ELEC)=-25904.821 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=96.564 | | 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)=6.585 E(kin)=14.094 temperature=0.790 | | Etotal =13.877 grad(E)=0.116 E(BOND)=19.776 E(ANGL)=12.730 | | E(DIHE)=3.563 E(IMPR)=7.669 E(VDW )=21.130 E(ELEC)=34.761 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=3.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16368.625 E(kin)=2693.483 temperature=151.030 | | Etotal =-19062.108 grad(E)=19.609 E(BOND)=1349.800 E(ANGL)=839.376 | | E(DIHE)=2838.031 E(IMPR)=184.708 E(VDW )=1461.787 E(ELEC)=-25842.679 | | E(HARM)=0.000 E(CDIH)=12.119 E(NCS )=0.000 E(NOE )=94.750 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.087 E(kin)=37.255 temperature=2.089 | | Etotal =108.416 grad(E)=0.290 E(BOND)=26.201 E(ANGL)=23.979 | | E(DIHE)=4.907 E(IMPR)=8.723 E(VDW )=31.103 E(ELEC)=84.437 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=3.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.01390 0.00466 -0.02034 ang. mom. [amu A/ps] : -17435.28950 -29165.28214 22731.54161 kin. ener. [Kcal/mol] : 0.22465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16851.211 E(kin)=2236.754 temperature=125.420 | | Etotal =-19087.964 grad(E)=19.709 E(BOND)=1344.969 E(ANGL)=839.833 | | E(DIHE)=2835.464 E(IMPR)=187.583 E(VDW )=1525.365 E(ELEC)=-25925.825 | | E(HARM)=0.000 E(CDIH)=12.060 E(NCS )=0.000 E(NOE )=92.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17389.452 E(kin)=2258.097 temperature=126.617 | | Etotal =-19647.549 grad(E)=17.761 E(BOND)=1241.629 E(ANGL)=729.759 | | E(DIHE)=2832.496 E(IMPR)=158.893 E(VDW )=1524.004 E(ELEC)=-26237.898 | | E(HARM)=0.000 E(CDIH)=11.214 E(NCS )=0.000 E(NOE )=92.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17184.786 E(kin)=2294.519 temperature=128.659 | | Etotal =-19479.304 grad(E)=18.271 E(BOND)=1267.404 E(ANGL)=741.538 | | E(DIHE)=2839.302 E(IMPR)=165.856 E(VDW )=1542.434 E(ELEC)=-26142.949 | | E(HARM)=0.000 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=96.055 | | 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)=165.545 E(kin)=33.726 temperature=1.891 | | Etotal =139.707 grad(E)=0.386 E(BOND)=24.570 E(ANGL)=29.564 | | E(DIHE)=3.597 E(IMPR)=6.872 E(VDW )=21.387 E(ELEC)=104.277 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17454.841 E(kin)=2248.053 temperature=126.054 | | Etotal =-19702.894 grad(E)=17.441 E(BOND)=1252.418 E(ANGL)=699.313 | | E(DIHE)=2821.881 E(IMPR)=156.504 E(VDW )=1541.482 E(ELEC)=-26282.228 | | E(HARM)=0.000 E(CDIH)=12.043 E(NCS )=0.000 E(NOE )=95.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17418.222 E(kin)=2236.790 temperature=125.422 | | Etotal =-19655.012 grad(E)=17.805 E(BOND)=1235.026 E(ANGL)=712.846 | | E(DIHE)=2827.998 E(IMPR)=158.764 E(VDW )=1565.465 E(ELEC)=-26262.506 | | E(HARM)=0.000 E(CDIH)=12.301 E(NCS )=0.000 E(NOE )=95.093 | | 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)=21.535 E(kin)=15.728 temperature=0.882 | | Etotal =27.861 grad(E)=0.197 E(BOND)=14.407 E(ANGL)=14.319 | | E(DIHE)=3.617 E(IMPR)=6.543 E(VDW )=18.201 E(ELEC)=23.452 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=4.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17301.504 E(kin)=2265.654 temperature=127.041 | | Etotal =-19567.158 grad(E)=18.038 E(BOND)=1251.215 E(ANGL)=727.192 | | E(DIHE)=2833.650 E(IMPR)=162.310 E(VDW )=1553.949 E(ELEC)=-26202.728 | | E(HARM)=0.000 E(CDIH)=11.678 E(NCS )=0.000 E(NOE )=95.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.004 E(kin)=39.058 temperature=2.190 | | Etotal =133.661 grad(E)=0.385 E(BOND)=25.840 E(ANGL)=27.301 | | E(DIHE)=6.705 E(IMPR)=7.589 E(VDW )=22.955 E(ELEC)=96.360 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17436.298 E(kin)=2239.613 temperature=125.581 | | Etotal =-19675.911 grad(E)=17.813 E(BOND)=1251.135 E(ANGL)=727.899 | | E(DIHE)=2829.868 E(IMPR)=159.845 E(VDW )=1535.384 E(ELEC)=-26282.733 | | E(HARM)=0.000 E(CDIH)=12.886 E(NCS )=0.000 E(NOE )=89.804 | | 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)=-17447.135 E(kin)=2227.307 temperature=124.891 | | Etotal =-19674.442 grad(E)=17.740 E(BOND)=1235.559 E(ANGL)=710.959 | | E(DIHE)=2833.393 E(IMPR)=158.906 E(VDW )=1569.193 E(ELEC)=-26288.182 | | E(HARM)=0.000 E(CDIH)=13.556 E(NCS )=0.000 E(NOE )=92.174 | | 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)=7.057 E(kin)=10.196 temperature=0.572 | | Etotal =12.160 grad(E)=0.123 E(BOND)=10.534 E(ANGL)=11.701 | | E(DIHE)=3.831 E(IMPR)=7.060 E(VDW )=25.386 E(ELEC)=29.482 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=3.085 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17350.048 E(kin)=2252.872 temperature=126.324 | | Etotal =-19602.919 grad(E)=17.939 E(BOND)=1245.997 E(ANGL)=721.781 | | E(DIHE)=2833.564 E(IMPR)=161.175 E(VDW )=1559.031 E(ELEC)=-26231.212 | | E(HARM)=0.000 E(CDIH)=12.304 E(NCS )=0.000 E(NOE )=94.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.991 E(kin)=37.128 temperature=2.082 | | Etotal =120.488 grad(E)=0.351 E(BOND)=23.165 E(ANGL)=24.517 | | E(DIHE)=5.906 E(IMPR)=7.588 E(VDW )=24.854 E(ELEC)=90.015 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17460.875 E(kin)=2222.826 temperature=124.639 | | Etotal =-19683.701 grad(E)=17.750 E(BOND)=1237.800 E(ANGL)=715.621 | | E(DIHE)=2842.208 E(IMPR)=159.937 E(VDW )=1565.354 E(ELEC)=-26317.954 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=99.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17447.993 E(kin)=2231.938 temperature=125.150 | | Etotal =-19679.931 grad(E)=17.699 E(BOND)=1234.876 E(ANGL)=730.698 | | E(DIHE)=2838.508 E(IMPR)=161.919 E(VDW )=1513.770 E(ELEC)=-26266.199 | | E(HARM)=0.000 E(CDIH)=12.115 E(NCS )=0.000 E(NOE )=94.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.511 E(kin)=12.915 temperature=0.724 | | Etotal =18.080 grad(E)=0.105 E(BOND)=12.866 E(ANGL)=11.013 | | E(DIHE)=4.028 E(IMPR)=4.675 E(VDW )=20.170 E(ELEC)=30.063 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=3.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17374.534 E(kin)=2247.638 temperature=126.031 | | Etotal =-19622.172 grad(E)=17.879 E(BOND)=1243.216 E(ANGL)=724.010 | | E(DIHE)=2834.800 E(IMPR)=161.361 E(VDW )=1547.715 E(ELEC)=-26239.959 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=94.426 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.457 E(kin)=34.025 temperature=1.908 | | Etotal =109.917 grad(E)=0.326 E(BOND)=21.611 E(ANGL)=22.272 | | E(DIHE)=5.899 E(IMPR)=6.983 E(VDW )=30.808 E(ELEC)=80.824 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=3.691 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00258 0.00140 0.00882 ang. mom. [amu A/ps] : -4596.59035 -43328.30565-181673.07173 kin. ener. [Kcal/mol] : 0.03091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17860.186 E(kin)=1799.618 temperature=100.909 | | Etotal =-19659.804 grad(E)=17.869 E(BOND)=1237.800 E(ANGL)=739.518 | | E(DIHE)=2842.208 E(IMPR)=159.937 E(VDW )=1565.354 E(ELEC)=-26317.954 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=99.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18318.511 E(kin)=1810.833 temperature=101.538 | | Etotal =-20129.344 grad(E)=16.025 E(BOND)=1138.259 E(ANGL)=630.337 | | E(DIHE)=2832.683 E(IMPR)=148.897 E(VDW )=1622.505 E(ELEC)=-26604.418 | | E(HARM)=0.000 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=89.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18163.544 E(kin)=1839.048 temperature=103.120 | | Etotal =-20002.592 grad(E)=16.372 E(BOND)=1152.389 E(ANGL)=654.087 | | E(DIHE)=2834.557 E(IMPR)=151.982 E(VDW )=1578.763 E(ELEC)=-26481.230 | | E(HARM)=0.000 E(CDIH)=11.372 E(NCS )=0.000 E(NOE )=95.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.859 E(kin)=36.309 temperature=2.036 | | Etotal =107.475 grad(E)=0.381 E(BOND)=20.066 E(ANGL)=26.781 | | E(DIHE)=3.716 E(IMPR)=4.131 E(VDW )=26.290 E(ELEC)=88.851 | | E(HARM)=0.000 E(CDIH)=1.588 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 | ------------------------------------------------------------------------------- NBONDS: found 815715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18413.243 E(kin)=1787.066 temperature=100.205 | | Etotal =-20200.310 grad(E)=15.790 E(BOND)=1166.672 E(ANGL)=606.825 | | E(DIHE)=2824.624 E(IMPR)=137.994 E(VDW )=1659.538 E(ELEC)=-26704.901 | | E(HARM)=0.000 E(CDIH)=16.314 E(NCS )=0.000 E(NOE )=92.625 | | 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)=-18376.554 E(kin)=1794.094 temperature=100.599 | | Etotal =-20170.648 grad(E)=15.937 E(BOND)=1134.879 E(ANGL)=622.465 | | E(DIHE)=2829.239 E(IMPR)=140.795 E(VDW )=1676.619 E(ELEC)=-26679.001 | | E(HARM)=0.000 E(CDIH)=11.846 E(NCS )=0.000 E(NOE )=92.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.549 E(kin)=13.826 temperature=0.775 | | Etotal =29.082 grad(E)=0.160 E(BOND)=16.239 E(ANGL)=10.761 | | E(DIHE)=2.790 E(IMPR)=5.465 E(VDW )=25.610 E(ELEC)=45.705 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=3.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18270.049 E(kin)=1816.571 temperature=101.860 | | Etotal =-20086.620 grad(E)=16.155 E(BOND)=1143.634 E(ANGL)=638.276 | | E(DIHE)=2831.898 E(IMPR)=146.388 E(VDW )=1627.691 E(ELEC)=-26580.116 | | E(HARM)=0.000 E(CDIH)=11.609 E(NCS )=0.000 E(NOE )=93.999 | | 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)=145.414 E(kin)=35.496 temperature=1.990 | | Etotal =115.148 grad(E)=0.364 E(BOND)=20.244 E(ANGL)=25.817 | | E(DIHE)=4.227 E(IMPR)=7.399 E(VDW )=55.385 E(ELEC)=121.532 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=3.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18452.863 E(kin)=1793.078 temperature=100.542 | | Etotal =-20245.941 grad(E)=15.809 E(BOND)=1141.754 E(ANGL)=620.500 | | E(DIHE)=2829.957 E(IMPR)=144.258 E(VDW )=1701.422 E(ELEC)=-26791.099 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=95.362 | | 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)=-18446.069 E(kin)=1788.765 temperature=100.301 | | Etotal =-20234.834 grad(E)=15.774 E(BOND)=1127.115 E(ANGL)=618.263 | | E(DIHE)=2822.723 E(IMPR)=141.368 E(VDW )=1690.086 E(ELEC)=-26740.623 | | E(HARM)=0.000 E(CDIH)=10.024 E(NCS )=0.000 E(NOE )=96.211 | | 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)=13.261 E(kin)=13.871 temperature=0.778 | | Etotal =14.721 grad(E)=0.168 E(BOND)=17.078 E(ANGL)=10.038 | | E(DIHE)=3.423 E(IMPR)=5.662 E(VDW )=11.897 E(ELEC)=28.065 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=3.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18328.722 E(kin)=1807.302 temperature=101.340 | | Etotal =-20136.025 grad(E)=16.028 E(BOND)=1138.128 E(ANGL)=631.605 | | E(DIHE)=2828.840 E(IMPR)=144.715 E(VDW )=1648.489 E(ELEC)=-26633.618 | | E(HARM)=0.000 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=94.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.053 E(kin)=32.801 temperature=1.839 | | Etotal =117.445 grad(E)=0.361 E(BOND)=20.763 E(ANGL)=23.810 | | E(DIHE)=5.876 E(IMPR)=7.266 E(VDW )=54.381 E(ELEC)=125.835 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18415.682 E(kin)=1770.705 temperature=99.288 | | Etotal =-20186.388 grad(E)=15.905 E(BOND)=1129.726 E(ANGL)=636.437 | | E(DIHE)=2822.255 E(IMPR)=139.743 E(VDW )=1660.250 E(ELEC)=-26676.816 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=93.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18440.788 E(kin)=1778.273 temperature=99.712 | | Etotal =-20219.062 grad(E)=15.786 E(BOND)=1132.479 E(ANGL)=615.064 | | E(DIHE)=2831.087 E(IMPR)=139.149 E(VDW )=1677.025 E(ELEC)=-26720.417 | | E(HARM)=0.000 E(CDIH)=11.239 E(NCS )=0.000 E(NOE )=95.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.277 E(kin)=12.419 temperature=0.696 | | Etotal =17.909 grad(E)=0.130 E(BOND)=12.083 E(ANGL)=11.553 | | E(DIHE)=3.197 E(IMPR)=5.891 E(VDW )=18.618 E(ELEC)=31.238 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=3.078 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18356.739 E(kin)=1800.045 temperature=100.933 | | Etotal =-20156.784 grad(E)=15.967 E(BOND)=1136.715 E(ANGL)=627.470 | | E(DIHE)=2829.402 E(IMPR)=143.323 E(VDW )=1655.623 E(ELEC)=-26655.318 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=94.880 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.785 E(kin)=31.678 temperature=1.776 | | Etotal =108.250 grad(E)=0.336 E(BOND)=19.126 E(ANGL)=22.580 | | E(DIHE)=5.422 E(IMPR)=7.354 E(VDW )=49.571 E(ELEC)=116.329 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=3.696 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00608 -0.00273 0.01114 ang. mom. [amu A/ps] : 43544.57527 -80625.82272 53574.19449 kin. ener. [Kcal/mol] : 0.06021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18868.097 E(kin)=1318.291 temperature=73.920 | | Etotal =-20186.388 grad(E)=15.905 E(BOND)=1129.726 E(ANGL)=636.437 | | E(DIHE)=2822.255 E(IMPR)=139.743 E(VDW )=1660.250 E(ELEC)=-26676.816 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=93.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19349.709 E(kin)=1364.686 temperature=76.521 | | Etotal =-20714.396 grad(E)=13.764 E(BOND)=1019.407 E(ANGL)=522.482 | | E(DIHE)=2818.999 E(IMPR)=116.017 E(VDW )=1698.338 E(ELEC)=-26994.522 | | E(HARM)=0.000 E(CDIH)=11.116 E(NCS )=0.000 E(NOE )=93.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19167.208 E(kin)=1396.871 temperature=78.326 | | Etotal =-20564.079 grad(E)=14.253 E(BOND)=1038.589 E(ANGL)=542.677 | | E(DIHE)=2823.418 E(IMPR)=125.858 E(VDW )=1641.360 E(ELEC)=-26840.142 | | E(HARM)=0.000 E(CDIH)=10.649 E(NCS )=0.000 E(NOE )=93.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.910 E(kin)=33.232 temperature=1.863 | | Etotal =125.547 grad(E)=0.466 E(BOND)=27.587 E(ANGL)=23.965 | | E(DIHE)=4.254 E(IMPR)=5.073 E(VDW )=29.584 E(ELEC)=109.465 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19404.519 E(kin)=1347.631 temperature=75.565 | | Etotal =-20752.150 grad(E)=13.476 E(BOND)=1035.247 E(ANGL)=506.733 | | E(DIHE)=2821.748 E(IMPR)=119.204 E(VDW )=1741.764 E(ELEC)=-27082.629 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=91.752 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19386.838 E(kin)=1343.459 temperature=75.331 | | Etotal =-20730.297 grad(E)=13.710 E(BOND)=1016.605 E(ANGL)=528.747 | | E(DIHE)=2815.533 E(IMPR)=119.679 E(VDW )=1730.531 E(ELEC)=-27048.289 | | E(HARM)=0.000 E(CDIH)=11.191 E(NCS )=0.000 E(NOE )=95.705 | | 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)=15.614 E(kin)=13.917 temperature=0.780 | | Etotal =18.401 grad(E)=0.200 E(BOND)=21.928 E(ANGL)=10.413 | | E(DIHE)=2.709 E(IMPR)=3.886 E(VDW )=21.903 E(ELEC)=40.738 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=3.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19277.023 E(kin)=1370.165 temperature=76.829 | | Etotal =-20647.188 grad(E)=13.981 E(BOND)=1027.597 E(ANGL)=535.712 | | E(DIHE)=2819.476 E(IMPR)=122.769 E(VDW )=1685.946 E(ELEC)=-26944.215 | | E(HARM)=0.000 E(CDIH)=10.920 E(NCS )=0.000 E(NOE )=94.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.540 E(kin)=36.909 temperature=2.070 | | Etotal =122.300 grad(E)=0.450 E(BOND)=27.235 E(ANGL)=19.745 | | E(DIHE)=5.316 E(IMPR)=5.474 E(VDW )=51.627 E(ELEC)=132.862 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=3.402 | | 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 818929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19414.854 E(kin)=1337.647 temperature=75.005 | | Etotal =-20752.501 grad(E)=13.743 E(BOND)=1024.380 E(ANGL)=533.197 | | E(DIHE)=2824.340 E(IMPR)=115.731 E(VDW )=1760.045 E(ELEC)=-27115.756 | | E(HARM)=0.000 E(CDIH)=13.455 E(NCS )=0.000 E(NOE )=92.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19411.931 E(kin)=1338.987 temperature=75.080 | | Etotal =-20750.917 grad(E)=13.654 E(BOND)=1017.620 E(ANGL)=524.198 | | E(DIHE)=2821.354 E(IMPR)=121.627 E(VDW )=1759.895 E(ELEC)=-27097.371 | | E(HARM)=0.000 E(CDIH)=10.860 E(NCS )=0.000 E(NOE )=90.900 | | 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)=3.029 E(kin)=8.720 temperature=0.489 | | Etotal =8.594 grad(E)=0.121 E(BOND)=19.081 E(ANGL)=8.387 | | E(DIHE)=2.296 E(IMPR)=3.604 E(VDW )=14.672 E(ELEC)=25.068 | | E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=1.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19321.992 E(kin)=1359.772 temperature=76.246 | | Etotal =-20681.765 grad(E)=13.872 E(BOND)=1024.271 E(ANGL)=531.874 | | E(DIHE)=2820.102 E(IMPR)=122.388 E(VDW )=1710.595 E(ELEC)=-26995.267 | | E(HARM)=0.000 E(CDIH)=10.900 E(NCS )=0.000 E(NOE )=93.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.856 E(kin)=33.905 temperature=1.901 | | Etotal =111.298 grad(E)=0.404 E(BOND)=25.258 E(ANGL)=17.687 | | E(DIHE)=4.624 E(IMPR)=4.960 E(VDW )=55.352 E(ELEC)=131.112 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=3.447 | | 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 820547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19386.479 E(kin)=1333.556 temperature=74.776 | | Etotal =-20720.035 grad(E)=13.928 E(BOND)=1026.874 E(ANGL)=552.501 | | E(DIHE)=2828.844 E(IMPR)=113.954 E(VDW )=1737.601 E(ELEC)=-27082.340 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=93.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19399.466 E(kin)=1334.461 temperature=74.827 | | Etotal =-20733.926 grad(E)=13.671 E(BOND)=1018.547 E(ANGL)=527.866 | | E(DIHE)=2824.530 E(IMPR)=119.802 E(VDW )=1728.691 E(ELEC)=-27056.133 | | E(HARM)=0.000 E(CDIH)=10.148 E(NCS )=0.000 E(NOE )=92.621 | | 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)=8.370 E(kin)=10.981 temperature=0.616 | | Etotal =13.093 grad(E)=0.195 E(BOND)=21.904 E(ANGL)=9.989 | | E(DIHE)=2.395 E(IMPR)=4.600 E(VDW )=13.288 E(ELEC)=24.572 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=1.872 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19341.361 E(kin)=1353.444 temperature=75.891 | | Etotal =-20694.805 grad(E)=13.822 E(BOND)=1022.840 E(ANGL)=530.872 | | E(DIHE)=2821.209 E(IMPR)=121.742 E(VDW )=1715.119 E(ELEC)=-27010.484 | | E(HARM)=0.000 E(CDIH)=10.712 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.749 E(kin)=31.819 temperature=1.784 | | Etotal =99.214 grad(E)=0.374 E(BOND)=24.588 E(ANGL)=16.204 | | E(DIHE)=4.599 E(IMPR)=4.999 E(VDW )=49.025 E(ELEC)=117.210 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=3.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.01781 -0.02003 -0.01551 ang. mom. [amu A/ps] : -50427.03082 -82876.66046 57680.63599 kin. ener. [Kcal/mol] : 0.34267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19824.624 E(kin)=895.410 temperature=50.208 | | Etotal =-20720.035 grad(E)=13.928 E(BOND)=1026.874 E(ANGL)=552.501 | | E(DIHE)=2828.844 E(IMPR)=113.954 E(VDW )=1737.601 E(ELEC)=-27082.340 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=93.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20330.610 E(kin)=920.167 temperature=51.596 | | Etotal =-21250.777 grad(E)=11.277 E(BOND)=919.441 E(ANGL)=436.901 | | E(DIHE)=2814.164 E(IMPR)=100.130 E(VDW )=1783.905 E(ELEC)=-27408.352 | | E(HARM)=0.000 E(CDIH)=10.141 E(NCS )=0.000 E(NOE )=92.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20140.786 E(kin)=953.607 temperature=53.471 | | Etotal =-21094.393 grad(E)=11.867 E(BOND)=935.036 E(ANGL)=458.596 | | E(DIHE)=2819.299 E(IMPR)=101.910 E(VDW )=1719.509 E(ELEC)=-27230.153 | | E(HARM)=0.000 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=91.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.075 E(kin)=33.199 temperature=1.862 | | Etotal =127.954 grad(E)=0.577 E(BOND)=20.344 E(ANGL)=24.625 | | E(DIHE)=3.362 E(IMPR)=3.549 E(VDW )=31.196 E(ELEC)=106.511 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=1.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20385.679 E(kin)=890.547 temperature=49.935 | | Etotal =-21276.225 grad(E)=11.027 E(BOND)=928.528 E(ANGL)=416.645 | | E(DIHE)=2814.690 E(IMPR)=94.307 E(VDW )=1849.823 E(ELEC)=-27482.390 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=91.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20365.813 E(kin)=897.429 temperature=50.321 | | Etotal =-21263.242 grad(E)=11.210 E(BOND)=919.159 E(ANGL)=430.882 | | E(DIHE)=2815.043 E(IMPR)=99.146 E(VDW )=1828.643 E(ELEC)=-27457.214 | | E(HARM)=0.000 E(CDIH)=9.830 E(NCS )=0.000 E(NOE )=91.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.621 E(kin)=11.772 temperature=0.660 | | Etotal =15.403 grad(E)=0.260 E(BOND)=12.075 E(ANGL)=10.194 | | E(DIHE)=1.637 E(IMPR)=2.435 E(VDW )=16.746 E(ELEC)=24.529 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=2.052 | | 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)=-20253.299 E(kin)=925.518 temperature=51.896 | | Etotal =-21178.817 grad(E)=11.539 E(BOND)=927.098 E(ANGL)=444.739 | | E(DIHE)=2817.171 E(IMPR)=100.528 E(VDW )=1774.076 E(ELEC)=-27343.684 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=91.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.381 E(kin)=37.542 temperature=2.105 | | Etotal =124.227 grad(E)=0.555 E(BOND)=18.517 E(ANGL)=23.392 | | E(DIHE)=3.394 E(IMPR)=3.343 E(VDW )=60.037 E(ELEC)=137.340 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=1.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 822786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20371.258 E(kin)=900.813 temperature=50.511 | | Etotal =-21272.071 grad(E)=11.113 E(BOND)=901.705 E(ANGL)=431.527 | | E(DIHE)=2810.810 E(IMPR)=91.988 E(VDW )=1822.260 E(ELEC)=-27435.277 | | E(HARM)=0.000 E(CDIH)=9.008 E(NCS )=0.000 E(NOE )=95.908 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20380.351 E(kin)=890.268 temperature=49.920 | | Etotal =-21270.619 grad(E)=11.175 E(BOND)=917.746 E(ANGL)=426.180 | | E(DIHE)=2814.350 E(IMPR)=95.860 E(VDW )=1838.732 E(ELEC)=-27464.837 | | E(HARM)=0.000 E(CDIH)=9.304 E(NCS )=0.000 E(NOE )=92.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.686 E(kin)=7.542 temperature=0.423 | | Etotal =9.631 grad(E)=0.138 E(BOND)=8.013 E(ANGL)=7.799 | | E(DIHE)=2.648 E(IMPR)=2.683 E(VDW )=16.088 E(ELEC)=26.844 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=3.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20295.650 E(kin)=913.768 temperature=51.237 | | Etotal =-21209.418 grad(E)=11.417 E(BOND)=923.980 E(ANGL)=438.552 | | E(DIHE)=2816.231 E(IMPR)=98.972 E(VDW )=1795.628 E(ELEC)=-27384.068 | | E(HARM)=0.000 E(CDIH)=9.793 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 150 steps ----------------------- | E(kin)+E(total)=141.072 E(kin)=35.138 temperature=1.970 | | Etotal =110.417 grad(E)=0.491 E(BOND)=16.414 E(ANGL)=21.485 | | E(DIHE)=3.433 E(IMPR)=3.833 E(VDW )=58.465 E(ELEC)=126.794 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=2.382 | | 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 823321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20362.972 E(kin)=874.544 temperature=49.038 | | Etotal =-21237.515 grad(E)=11.459 E(BOND)=928.944 E(ANGL)=444.169 | | E(DIHE)=2811.788 E(IMPR)=101.973 E(VDW )=1807.667 E(ELEC)=-27430.295 | | E(HARM)=0.000 E(CDIH)=8.874 E(NCS )=0.000 E(NOE )=89.366 | | 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)=-20377.801 E(kin)=890.422 temperature=49.928 | | Etotal =-21268.222 grad(E)=11.180 E(BOND)=912.777 E(ANGL)=423.671 | | E(DIHE)=2815.478 E(IMPR)=96.852 E(VDW )=1808.146 E(ELEC)=-27426.243 | | E(HARM)=0.000 E(CDIH)=9.751 E(NCS )=0.000 E(NOE )=91.344 | | 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)=5.438 E(kin)=9.367 temperature=0.525 | | Etotal =11.367 grad(E)=0.112 E(BOND)=9.784 E(ANGL)=9.980 | | E(DIHE)=2.260 E(IMPR)=2.623 E(VDW )=5.948 E(ELEC)=12.672 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=2.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20316.188 E(kin)=907.931 temperature=50.910 | | Etotal =-21224.119 grad(E)=11.358 E(BOND)=921.180 E(ANGL)=434.832 | | E(DIHE)=2816.043 E(IMPR)=98.442 E(VDW )=1798.758 E(ELEC)=-27394.612 | | E(HARM)=0.000 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=91.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.274 E(kin)=32.406 temperature=1.817 | | Etotal =99.119 grad(E)=0.441 E(BOND)=15.797 E(ANGL)=20.313 | | E(DIHE)=3.197 E(IMPR)=3.685 E(VDW )=51.009 E(ELEC)=111.496 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=2.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 SELRPN: 979 atoms have been selected out of 5983 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 SELRPN: 5983 atoms have been selected out of 5983 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 SELRPN: 10 atoms have been selected out of 5983 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 SELRPN: 7 atoms have been selected out of 5983 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 SELRPN: 12 atoms have been selected out of 5983 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 SELRPN: 5 atoms have been selected out of 5983 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 119 atoms have been selected out of 5983 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 SELRPN: 124 atoms have been selected out of 5983 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5983 atoms have been selected out of 5983 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17949 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00719 0.00688 -0.00440 ang. mom. [amu A/ps] : -17847.88852 59316.77199 59981.40046 kin. ener. [Kcal/mol] : 0.04232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20791.175 E(kin)=446.340 temperature=25.027 | | Etotal =-21237.515 grad(E)=11.459 E(BOND)=928.944 E(ANGL)=444.169 | | E(DIHE)=2811.788 E(IMPR)=101.973 E(VDW )=1807.667 E(ELEC)=-27430.295 | | E(HARM)=0.000 E(CDIH)=8.874 E(NCS )=0.000 E(NOE )=89.366 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21271.650 E(kin)=467.537 temperature=26.216 | | Etotal =-21739.187 grad(E)=7.860 E(BOND)=808.254 E(ANGL)=329.883 | | E(DIHE)=2807.060 E(IMPR)=76.067 E(VDW )=1799.897 E(ELEC)=-27662.199 | | E(HARM)=0.000 E(CDIH)=8.035 E(NCS )=0.000 E(NOE )=93.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21099.351 E(kin)=504.377 temperature=28.282 | | Etotal =-21603.728 grad(E)=8.646 E(BOND)=827.335 E(ANGL)=351.509 | | E(DIHE)=2809.562 E(IMPR)=81.735 E(VDW )=1778.871 E(ELEC)=-27551.921 | | E(HARM)=0.000 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=90.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.528 E(kin)=34.026 temperature=1.908 | | Etotal =119.544 grad(E)=0.724 E(BOND)=20.225 E(ANGL)=21.205 | | E(DIHE)=2.909 E(IMPR)=4.784 E(VDW )=14.695 E(ELEC)=74.968 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=1.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21332.584 E(kin)=447.550 temperature=25.095 | | Etotal =-21780.134 grad(E)=7.601 E(BOND)=817.188 E(ANGL)=324.886 | | E(DIHE)=2806.964 E(IMPR)=73.093 E(VDW )=1894.357 E(ELEC)=-27796.130 | | E(HARM)=0.000 E(CDIH)=9.967 E(NCS )=0.000 E(NOE )=89.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21307.715 E(kin)=452.729 temperature=25.386 | | Etotal =-21760.445 grad(E)=7.809 E(BOND)=808.344 E(ANGL)=329.143 | | E(DIHE)=2807.761 E(IMPR)=74.099 E(VDW )=1857.060 E(ELEC)=-27735.959 | | E(HARM)=0.000 E(CDIH)=8.993 E(NCS )=0.000 E(NOE )=90.115 | | 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)=16.913 E(kin)=8.688 temperature=0.487 | | Etotal =17.194 grad(E)=0.234 E(BOND)=8.814 E(ANGL)=6.232 | | E(DIHE)=2.649 E(IMPR)=1.892 E(VDW )=31.288 E(ELEC)=47.387 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=1.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21203.533 E(kin)=478.553 temperature=26.834 | | Etotal =-21682.086 grad(E)=8.227 E(BOND)=817.840 E(ANGL)=340.326 | | E(DIHE)=2808.661 E(IMPR)=77.917 E(VDW )=1817.966 E(ELEC)=-27643.940 | | E(HARM)=0.000 E(CDIH)=8.976 E(NCS )=0.000 E(NOE )=90.168 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.418 E(kin)=35.826 temperature=2.009 | | Etotal =115.902 grad(E)=0.682 E(BOND)=18.263 E(ANGL)=19.217 | | E(DIHE)=2.924 E(IMPR)=5.273 E(VDW )=46.107 E(ELEC)=111.357 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=1.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 824524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21330.244 E(kin)=451.483 temperature=25.316 | | Etotal =-21781.728 grad(E)=7.601 E(BOND)=807.052 E(ANGL)=326.568 | | E(DIHE)=2809.787 E(IMPR)=78.946 E(VDW )=1900.325 E(ELEC)=-27805.223 | | E(HARM)=0.000 E(CDIH)=9.977 E(NCS )=0.000 E(NOE )=90.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21332.520 E(kin)=445.700 temperature=24.992 | | Etotal =-21778.220 grad(E)=7.706 E(BOND)=809.676 E(ANGL)=329.915 | | E(DIHE)=2808.755 E(IMPR)=76.690 E(VDW )=1907.893 E(ELEC)=-27809.349 | | E(HARM)=0.000 E(CDIH)=9.321 E(NCS )=0.000 E(NOE )=88.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.178 E(kin)=6.006 temperature=0.337 | | Etotal =5.996 grad(E)=0.147 E(BOND)=7.785 E(ANGL)=4.898 | | E(DIHE)=1.083 E(IMPR)=1.856 E(VDW )=6.030 E(ELEC)=10.485 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=1.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21246.529 E(kin)=467.602 temperature=26.220 | | Etotal =-21714.131 grad(E)=8.054 E(BOND)=815.118 E(ANGL)=336.856 | | E(DIHE)=2808.693 E(IMPR)=77.508 E(VDW )=1847.941 E(ELEC)=-27699.077 | | E(HARM)=0.000 E(CDIH)=9.091 E(NCS )=0.000 E(NOE )=89.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.855 E(kin)=33.280 temperature=1.866 | | Etotal =104.982 grad(E)=0.614 E(BOND)=16.043 E(ANGL)=16.682 | | E(DIHE)=2.468 E(IMPR)=4.475 E(VDW )=56.802 E(ELEC)=119.932 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=1.571 | | 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 825200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21297.260 E(kin)=433.465 temperature=24.305 | | Etotal =-21730.725 grad(E)=8.107 E(BOND)=819.561 E(ANGL)=344.402 | | E(DIHE)=2818.046 E(IMPR)=72.857 E(VDW )=1880.871 E(ELEC)=-27763.822 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=87.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21320.431 E(kin)=441.668 temperature=24.765 | | Etotal =-21762.099 grad(E)=7.759 E(BOND)=810.127 E(ANGL)=332.936 | | E(DIHE)=2814.517 E(IMPR)=74.913 E(VDW )=1877.956 E(ELEC)=-27769.959 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=87.956 | | 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)=9.689 E(kin)=5.143 temperature=0.288 | | Etotal =13.134 grad(E)=0.114 E(BOND)=6.519 E(ANGL)=5.431 | | E(DIHE)=2.440 E(IMPR)=2.216 E(VDW )=8.806 E(ELEC)=14.429 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=1.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21265.004 E(kin)=461.119 temperature=25.856 | | Etotal =-21726.123 grad(E)=7.980 E(BOND)=813.871 E(ANGL)=335.876 | | E(DIHE)=2810.149 E(IMPR)=76.859 E(VDW )=1855.445 E(ELEC)=-27716.797 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=89.293 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.189 E(kin)=31.038 temperature=1.740 | | Etotal =93.490 grad(E)=0.550 E(BOND)=14.433 E(ANGL)=14.798 | | E(DIHE)=3.524 E(IMPR)=4.184 E(VDW )=51.070 E(ELEC)=108.544 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=1.652 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.59738 -0.27889 -16.68257 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17949 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21730.725 grad(E)=8.107 E(BOND)=819.561 E(ANGL)=344.402 | | E(DIHE)=2818.046 E(IMPR)=72.857 E(VDW )=1880.871 E(ELEC)=-27763.822 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=87.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21738.710 grad(E)=7.865 E(BOND)=815.736 E(ANGL)=340.914 | | E(DIHE)=2817.990 E(IMPR)=72.195 E(VDW )=1880.766 E(ELEC)=-27763.623 | | E(HARM)=0.000 E(CDIH)=9.406 E(NCS )=0.000 E(NOE )=87.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21799.656 grad(E)=5.855 E(BOND)=785.505 E(ANGL)=314.448 | | E(DIHE)=2817.528 E(IMPR)=67.874 E(VDW )=1879.897 E(ELEC)=-27761.832 | | E(HARM)=0.000 E(CDIH)=9.271 E(NCS )=0.000 E(NOE )=87.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21866.135 grad(E)=4.747 E(BOND)=742.247 E(ANGL)=287.165 | | E(DIHE)=2816.664 E(IMPR)=70.416 E(VDW )=1878.274 E(ELEC)=-27757.193 | | E(HARM)=0.000 E(CDIH)=9.262 E(NCS )=0.000 E(NOE )=87.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.714 grad(E)=8.368 E(BOND)=720.600 E(ANGL)=281.136 | | E(DIHE)=2815.836 E(IMPR)=93.992 E(VDW )=1875.166 E(ELEC)=-27757.114 | | E(HARM)=0.000 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=86.502 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21891.707 grad(E)=4.096 E(BOND)=727.498 E(ANGL)=282.874 | | E(DIHE)=2816.181 E(IMPR)=66.460 E(VDW )=1876.499 E(ELEC)=-27757.150 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=86.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21920.494 grad(E)=2.453 E(BOND)=715.359 E(ANGL)=276.100 | | E(DIHE)=2815.841 E(IMPR)=61.443 E(VDW )=1874.155 E(ELEC)=-27758.951 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=86.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21930.760 grad(E)=2.604 E(BOND)=712.410 E(ANGL)=272.837 | | E(DIHE)=2815.590 E(IMPR)=62.093 E(VDW )=1871.904 E(ELEC)=-27760.850 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=86.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21943.917 grad(E)=3.127 E(BOND)=708.450 E(ANGL)=269.949 | | E(DIHE)=2815.707 E(IMPR)=62.197 E(VDW )=1868.847 E(ELEC)=-27764.129 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=85.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21944.290 grad(E)=2.656 E(BOND)=708.617 E(ANGL)=270.103 | | E(DIHE)=2815.674 E(IMPR)=60.632 E(VDW )=1869.266 E(ELEC)=-27763.661 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=85.991 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21957.979 grad(E)=2.779 E(BOND)=704.813 E(ANGL)=267.601 | | E(DIHE)=2815.616 E(IMPR)=60.732 E(VDW )=1865.743 E(ELEC)=-27767.609 | | E(HARM)=0.000 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=85.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21957.981 grad(E)=2.812 E(BOND)=704.802 E(ANGL)=267.591 | | E(DIHE)=2815.616 E(IMPR)=60.838 E(VDW )=1865.702 E(ELEC)=-27767.657 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=85.881 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21975.766 grad(E)=1.815 E(BOND)=702.601 E(ANGL)=264.879 | | E(DIHE)=2815.326 E(IMPR)=57.429 E(VDW )=1861.566 E(ELEC)=-27772.704 | | E(HARM)=0.000 E(CDIH)=9.238 E(NCS )=0.000 E(NOE )=85.899 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21977.508 grad(E)=2.295 E(BOND)=703.317 E(ANGL)=264.810 | | E(DIHE)=2815.253 E(IMPR)=58.852 E(VDW )=1859.945 E(ELEC)=-27774.847 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=85.921 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21991.908 grad(E)=2.298 E(BOND)=702.564 E(ANGL)=261.325 | | E(DIHE)=2815.290 E(IMPR)=58.986 E(VDW )=1856.255 E(ELEC)=-27781.356 | | E(HARM)=0.000 E(CDIH)=8.977 E(NCS )=0.000 E(NOE )=86.051 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21992.076 grad(E)=2.560 E(BOND)=702.911 E(ANGL)=261.160 | | E(DIHE)=2815.305 E(IMPR)=59.805 E(VDW )=1855.850 E(ELEC)=-27782.136 | | E(HARM)=0.000 E(CDIH)=8.959 E(NCS )=0.000 E(NOE )=86.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22006.495 grad(E)=2.841 E(BOND)=704.840 E(ANGL)=258.151 | | E(DIHE)=2815.019 E(IMPR)=60.018 E(VDW )=1852.426 E(ELEC)=-27792.005 | | E(HARM)=0.000 E(CDIH)=8.799 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22006.497 grad(E)=2.812 E(BOND)=704.790 E(ANGL)=258.163 | | E(DIHE)=2815.021 E(IMPR)=59.923 E(VDW )=1852.457 E(ELEC)=-27791.905 | | E(HARM)=0.000 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=86.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22022.748 grad(E)=2.480 E(BOND)=706.135 E(ANGL)=256.752 | | E(DIHE)=2814.504 E(IMPR)=59.169 E(VDW )=1849.623 E(ELEC)=-27804.291 | | E(HARM)=0.000 E(CDIH)=8.838 E(NCS )=0.000 E(NOE )=86.522 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22023.015 grad(E)=2.812 E(BOND)=706.778 E(ANGL)=256.918 | | E(DIHE)=2814.439 E(IMPR)=60.229 E(VDW )=1849.288 E(ELEC)=-27806.091 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=86.567 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22032.576 grad(E)=3.639 E(BOND)=710.040 E(ANGL)=257.843 | | E(DIHE)=2813.773 E(IMPR)=64.098 E(VDW )=1846.889 E(ELEC)=-27821.285 | | E(HARM)=0.000 E(CDIH)=9.038 E(NCS )=0.000 E(NOE )=87.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22034.639 grad(E)=2.422 E(BOND)=708.137 E(ANGL)=257.088 | | E(DIHE)=2813.949 E(IMPR)=59.661 E(VDW )=1847.459 E(ELEC)=-27816.791 | | E(HARM)=0.000 E(CDIH)=8.976 E(NCS )=0.000 E(NOE )=86.883 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22046.244 grad(E)=1.407 E(BOND)=708.676 E(ANGL)=255.969 | | E(DIHE)=2813.499 E(IMPR)=57.526 E(VDW )=1846.219 E(ELEC)=-27824.224 | | E(HARM)=0.000 E(CDIH)=8.927 E(NCS )=0.000 E(NOE )=87.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-22047.828 grad(E)=1.728 E(BOND)=710.526 E(ANGL)=256.091 | | E(DIHE)=2813.280 E(IMPR)=58.454 E(VDW )=1845.731 E(ELEC)=-27828.159 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=87.322 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-22055.530 grad(E)=1.599 E(BOND)=710.147 E(ANGL)=254.538 | | E(DIHE)=2813.098 E(IMPR)=58.067 E(VDW )=1844.885 E(ELEC)=-27832.392 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=87.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-22055.699 grad(E)=1.850 E(BOND)=710.397 E(ANGL)=254.463 | | E(DIHE)=2813.075 E(IMPR)=58.603 E(VDW )=1844.769 E(ELEC)=-27833.118 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=87.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-22061.787 grad(E)=2.522 E(BOND)=709.526 E(ANGL)=253.638 | | E(DIHE)=2812.646 E(IMPR)=59.912 E(VDW )=1844.226 E(ELEC)=-27837.635 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=87.358 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22062.116 grad(E)=2.027 E(BOND)=709.437 E(ANGL)=253.638 | | E(DIHE)=2812.721 E(IMPR)=58.664 E(VDW )=1844.294 E(ELEC)=-27836.803 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=87.368 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22071.001 grad(E)=1.372 E(BOND)=707.569 E(ANGL)=253.247 | | E(DIHE)=2812.272 E(IMPR)=57.110 E(VDW )=1844.147 E(ELEC)=-27841.178 | | E(HARM)=0.000 E(CDIH)=8.544 E(NCS )=0.000 E(NOE )=87.288 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22072.543 grad(E)=1.832 E(BOND)=707.420 E(ANGL)=253.778 | | E(DIHE)=2812.022 E(IMPR)=58.127 E(VDW )=1844.216 E(ELEC)=-27843.905 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=87.250 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-22082.154 grad(E)=1.463 E(BOND)=704.987 E(ANGL)=254.409 | | E(DIHE)=2811.909 E(IMPR)=56.861 E(VDW )=1844.384 E(ELEC)=-27850.428 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=87.227 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22082.309 grad(E)=1.654 E(BOND)=705.043 E(ANGL)=254.711 | | E(DIHE)=2811.904 E(IMPR)=57.221 E(VDW )=1844.457 E(ELEC)=-27851.368 | | E(HARM)=0.000 E(CDIH)=8.494 E(NCS )=0.000 E(NOE )=87.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22083.556 grad(E)=3.397 E(BOND)=704.528 E(ANGL)=254.678 | | E(DIHE)=2811.918 E(IMPR)=61.540 E(VDW )=1844.772 E(ELEC)=-27856.541 | | E(HARM)=0.000 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=87.215 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22086.612 grad(E)=1.684 E(BOND)=704.071 E(ANGL)=254.336 | | E(DIHE)=2811.901 E(IMPR)=57.086 E(VDW )=1844.562 E(ELEC)=-27854.179 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=87.216 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22091.799 grad(E)=1.141 E(BOND)=703.249 E(ANGL)=253.177 | | E(DIHE)=2811.904 E(IMPR)=56.289 E(VDW )=1844.573 E(ELEC)=-27856.465 | | E(HARM)=0.000 E(CDIH)=8.322 E(NCS )=0.000 E(NOE )=87.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22092.028 grad(E)=1.370 E(BOND)=703.307 E(ANGL)=253.076 | | E(DIHE)=2811.912 E(IMPR)=56.683 E(VDW )=1844.603 E(ELEC)=-27857.054 | | E(HARM)=0.000 E(CDIH)=8.309 E(NCS )=0.000 E(NOE )=87.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22097.591 grad(E)=1.098 E(BOND)=702.579 E(ANGL)=251.622 | | E(DIHE)=2812.027 E(IMPR)=56.397 E(VDW )=1844.657 E(ELEC)=-27860.294 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=87.068 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-22100.113 grad(E)=1.780 E(BOND)=703.075 E(ANGL)=250.815 | | E(DIHE)=2812.201 E(IMPR)=57.818 E(VDW )=1844.901 E(ELEC)=-27864.364 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=86.999 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22102.468 grad(E)=3.034 E(BOND)=705.965 E(ANGL)=250.591 | | E(DIHE)=2812.187 E(IMPR)=61.958 E(VDW )=1845.827 E(ELEC)=-27874.291 | | E(HARM)=0.000 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=86.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22104.844 grad(E)=1.614 E(BOND)=704.288 E(ANGL)=250.361 | | E(DIHE)=2812.180 E(IMPR)=57.810 E(VDW )=1845.364 E(ELEC)=-27870.189 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=86.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22110.131 grad(E)=1.182 E(BOND)=705.412 E(ANGL)=250.333 | | E(DIHE)=2812.078 E(IMPR)=57.321 E(VDW )=1845.797 E(ELEC)=-27876.196 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=86.794 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22110.940 grad(E)=1.612 E(BOND)=706.662 E(ANGL)=250.709 | | E(DIHE)=2812.039 E(IMPR)=58.132 E(VDW )=1846.119 E(ELEC)=-27879.625 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=86.738 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-22115.012 grad(E)=2.136 E(BOND)=709.066 E(ANGL)=251.424 | | E(DIHE)=2812.069 E(IMPR)=58.735 E(VDW )=1846.962 E(ELEC)=-27887.962 | | E(HARM)=0.000 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=86.505 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-22115.513 grad(E)=1.555 E(BOND)=708.187 E(ANGL)=251.075 | | E(DIHE)=2812.054 E(IMPR)=57.582 E(VDW )=1846.713 E(ELEC)=-27885.896 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=86.560 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.425 grad(E)=1.237 E(BOND)=708.310 E(ANGL)=250.590 | | E(DIHE)=2811.919 E(IMPR)=56.814 E(VDW )=1847.395 E(ELEC)=-27890.016 | | E(HARM)=0.000 E(CDIH)=8.226 E(NCS )=0.000 E(NOE )=86.337 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22120.538 grad(E)=1.430 E(BOND)=708.522 E(ANGL)=250.633 | | E(DIHE)=2811.901 E(IMPR)=57.071 E(VDW )=1847.538 E(ELEC)=-27890.739 | | E(HARM)=0.000 E(CDIH)=8.234 E(NCS )=0.000 E(NOE )=86.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22124.616 grad(E)=1.454 E(BOND)=708.732 E(ANGL)=250.199 | | E(DIHE)=2811.531 E(IMPR)=56.862 E(VDW )=1848.444 E(ELEC)=-27894.774 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=86.152 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22124.620 grad(E)=1.406 E(BOND)=708.693 E(ANGL)=250.195 | | E(DIHE)=2811.542 E(IMPR)=56.786 E(VDW )=1848.411 E(ELEC)=-27894.642 | | E(HARM)=0.000 E(CDIH)=8.238 E(NCS )=0.000 E(NOE )=86.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.147 grad(E)=1.376 E(BOND)=709.092 E(ANGL)=249.694 | | E(DIHE)=2811.272 E(IMPR)=57.306 E(VDW )=1849.402 E(ELEC)=-27899.163 | | E(HARM)=0.000 E(CDIH)=8.141 E(NCS )=0.000 E(NOE )=86.110 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22128.193 grad(E)=1.228 E(BOND)=708.966 E(ANGL)=249.695 | | E(DIHE)=2811.296 E(IMPR)=57.003 E(VDW )=1849.292 E(ELEC)=-27898.708 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=86.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22131.968 grad(E)=0.857 E(BOND)=709.022 E(ANGL)=249.524 | | E(DIHE)=2811.085 E(IMPR)=56.732 E(VDW )=1849.947 E(ELEC)=-27902.540 | | E(HARM)=0.000 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=86.214 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-22132.656 grad(E)=1.165 E(BOND)=709.600 E(ANGL)=249.765 | | E(DIHE)=2810.971 E(IMPR)=57.310 E(VDW )=1850.427 E(ELEC)=-27905.008 | | E(HARM)=0.000 E(CDIH)=7.996 E(NCS )=0.000 E(NOE )=86.283 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-22137.197 grad(E)=1.272 E(BOND)=707.903 E(ANGL)=249.427 | | E(DIHE)=2810.640 E(IMPR)=57.321 E(VDW )=1851.439 E(ELEC)=-27908.589 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=86.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22137.273 grad(E)=1.449 E(BOND)=707.828 E(ANGL)=249.499 | | E(DIHE)=2810.597 E(IMPR)=57.579 E(VDW )=1851.609 E(ELEC)=-27909.114 | | E(HARM)=0.000 E(CDIH)=8.079 E(NCS )=0.000 E(NOE )=86.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22138.501 grad(E)=2.327 E(BOND)=706.117 E(ANGL)=249.520 | | E(DIHE)=2810.218 E(IMPR)=59.140 E(VDW )=1853.066 E(ELEC)=-27911.898 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=87.066 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22139.935 grad(E)=1.194 E(BOND)=706.559 E(ANGL)=249.308 | | E(DIHE)=2810.371 E(IMPR)=57.073 E(VDW )=1852.409 E(ELEC)=-27910.724 | | E(HARM)=0.000 E(CDIH)=8.184 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-22142.568 grad(E)=0.773 E(BOND)=705.280 E(ANGL)=248.754 | | E(DIHE)=2810.288 E(IMPR)=56.532 E(VDW )=1853.049 E(ELEC)=-27911.722 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=87.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22143.275 grad(E)=1.006 E(BOND)=704.658 E(ANGL)=248.578 | | E(DIHE)=2810.231 E(IMPR)=56.761 E(VDW )=1853.637 E(ELEC)=-27912.569 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=87.169 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-22145.464 grad(E)=1.208 E(BOND)=704.569 E(ANGL)=248.482 | | E(DIHE)=2810.235 E(IMPR)=56.523 E(VDW )=1854.880 E(ELEC)=-27915.709 | | E(HARM)=0.000 E(CDIH)=8.262 E(NCS )=0.000 E(NOE )=87.295 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22145.477 grad(E)=1.118 E(BOND)=704.540 E(ANGL)=248.467 | | E(DIHE)=2810.233 E(IMPR)=56.432 E(VDW )=1854.786 E(ELEC)=-27915.482 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=87.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22147.511 grad(E)=1.073 E(BOND)=705.280 E(ANGL)=248.636 | | E(DIHE)=2810.087 E(IMPR)=56.234 E(VDW )=1856.073 E(ELEC)=-27919.428 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=87.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22147.523 grad(E)=0.993 E(BOND)=705.199 E(ANGL)=248.605 | | E(DIHE)=2810.096 E(IMPR)=56.145 E(VDW )=1855.979 E(ELEC)=-27919.148 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=87.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22149.975 grad(E)=0.693 E(BOND)=705.636 E(ANGL)=248.430 | | E(DIHE)=2809.865 E(IMPR)=55.707 E(VDW )=1856.927 E(ELEC)=-27922.194 | | E(HARM)=0.000 E(CDIH)=8.278 E(NCS )=0.000 E(NOE )=87.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-22150.894 grad(E)=0.961 E(BOND)=706.663 E(ANGL)=248.635 | | E(DIHE)=2809.630 E(IMPR)=55.936 E(VDW )=1858.025 E(ELEC)=-27925.517 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=87.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-22153.791 grad(E)=1.215 E(BOND)=706.826 E(ANGL)=247.490 | | E(DIHE)=2809.363 E(IMPR)=56.371 E(VDW )=1860.087 E(ELEC)=-27929.829 | | E(HARM)=0.000 E(CDIH)=8.322 E(NCS )=0.000 E(NOE )=87.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22153.810 grad(E)=1.123 E(BOND)=706.737 E(ANGL)=247.527 | | E(DIHE)=2809.381 E(IMPR)=56.245 E(VDW )=1859.927 E(ELEC)=-27929.512 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=87.565 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-22154.414 grad(E)=1.930 E(BOND)=707.398 E(ANGL)=246.737 | | E(DIHE)=2809.213 E(IMPR)=57.684 E(VDW )=1862.081 E(ELEC)=-27933.558 | | E(HARM)=0.000 E(CDIH)=8.317 E(NCS )=0.000 E(NOE )=87.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-22155.436 grad(E)=0.952 E(BOND)=706.908 E(ANGL)=246.958 | | E(DIHE)=2809.283 E(IMPR)=56.122 E(VDW )=1861.105 E(ELEC)=-27931.771 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=87.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-22157.260 grad(E)=0.669 E(BOND)=707.077 E(ANGL)=246.683 | | E(DIHE)=2809.259 E(IMPR)=55.843 E(VDW )=1862.047 E(ELEC)=-27934.171 | | E(HARM)=0.000 E(CDIH)=8.297 E(NCS )=0.000 E(NOE )=87.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-22158.181 grad(E)=0.890 E(BOND)=707.879 E(ANGL)=246.662 | | E(DIHE)=2809.241 E(IMPR)=56.015 E(VDW )=1863.400 E(ELEC)=-27937.472 | | E(HARM)=0.000 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=87.790 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-22160.475 grad(E)=1.066 E(BOND)=708.753 E(ANGL)=247.006 | | E(DIHE)=2808.981 E(IMPR)=56.229 E(VDW )=1865.459 E(ELEC)=-27943.147 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=87.875 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22160.482 grad(E)=1.012 E(BOND)=708.681 E(ANGL)=246.969 | | E(DIHE)=2808.993 E(IMPR)=56.154 E(VDW )=1865.353 E(ELEC)=-27942.866 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=87.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22162.294 grad(E)=1.225 E(BOND)=709.005 E(ANGL)=247.321 | | E(DIHE)=2808.717 E(IMPR)=56.174 E(VDW )=1867.430 E(ELEC)=-27947.320 | | E(HARM)=0.000 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=87.967 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22162.379 grad(E)=0.996 E(BOND)=708.867 E(ANGL)=247.207 | | E(DIHE)=2808.764 E(IMPR)=55.918 E(VDW )=1867.055 E(ELEC)=-27946.541 | | E(HARM)=0.000 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=87.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22164.364 grad(E)=0.885 E(BOND)=708.263 E(ANGL)=246.786 | | E(DIHE)=2808.694 E(IMPR)=55.469 E(VDW )=1868.826 E(ELEC)=-27948.782 | | E(HARM)=0.000 E(CDIH)=8.363 E(NCS )=0.000 E(NOE )=88.016 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22164.376 grad(E)=0.954 E(BOND)=708.245 E(ANGL)=246.773 | | E(DIHE)=2808.690 E(IMPR)=55.521 E(VDW )=1868.976 E(ELEC)=-27948.965 | | E(HARM)=0.000 E(CDIH)=8.361 E(NCS )=0.000 E(NOE )=88.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22166.123 grad(E)=1.016 E(BOND)=707.389 E(ANGL)=245.932 | | E(DIHE)=2808.598 E(IMPR)=55.496 E(VDW )=1870.880 E(ELEC)=-27950.769 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=88.045 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22166.127 grad(E)=0.971 E(BOND)=707.410 E(ANGL)=245.958 | | E(DIHE)=2808.602 E(IMPR)=55.448 E(VDW )=1870.797 E(ELEC)=-27950.692 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=88.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22167.906 grad(E)=0.827 E(BOND)=707.000 E(ANGL)=245.354 | | E(DIHE)=2808.349 E(IMPR)=55.366 E(VDW )=1872.821 E(ELEC)=-27953.105 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=88.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22167.906 grad(E)=0.840 E(BOND)=707.001 E(ANGL)=245.348 | | E(DIHE)=2808.345 E(IMPR)=55.382 E(VDW )=1872.855 E(ELEC)=-27953.145 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=88.005 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22169.452 grad(E)=0.798 E(BOND)=707.011 E(ANGL)=245.328 | | E(DIHE)=2808.161 E(IMPR)=55.328 E(VDW )=1874.467 E(ELEC)=-27956.016 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=87.914 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22169.490 grad(E)=0.933 E(BOND)=707.066 E(ANGL)=245.364 | | E(DIHE)=2808.128 E(IMPR)=55.459 E(VDW )=1874.769 E(ELEC)=-27956.543 | | E(HARM)=0.000 E(CDIH)=8.368 E(NCS )=0.000 E(NOE )=87.897 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22170.958 grad(E)=0.830 E(BOND)=707.551 E(ANGL)=245.970 | | E(DIHE)=2808.067 E(IMPR)=55.209 E(VDW )=1876.588 E(ELEC)=-27960.533 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=87.781 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22170.966 grad(E)=0.771 E(BOND)=707.495 E(ANGL)=245.914 | | E(DIHE)=2808.071 E(IMPR)=55.161 E(VDW )=1876.461 E(ELEC)=-27960.261 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=87.789 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22172.475 grad(E)=0.542 E(BOND)=707.484 E(ANGL)=245.818 | | E(DIHE)=2808.071 E(IMPR)=54.945 E(VDW )=1877.475 E(ELEC)=-27962.334 | | E(HARM)=0.000 E(CDIH)=8.366 E(NCS )=0.000 E(NOE )=87.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-22172.936 grad(E)=0.763 E(BOND)=707.794 E(ANGL)=245.921 | | E(DIHE)=2808.079 E(IMPR)=55.112 E(VDW )=1878.455 E(ELEC)=-27964.270 | | E(HARM)=0.000 E(CDIH)=8.352 E(NCS )=0.000 E(NOE )=87.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-22174.616 grad(E)=1.093 E(BOND)=707.803 E(ANGL)=245.572 | | E(DIHE)=2807.998 E(IMPR)=55.547 E(VDW )=1880.542 E(ELEC)=-27967.855 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=87.428 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22174.643 grad(E)=0.968 E(BOND)=707.747 E(ANGL)=245.575 | | E(DIHE)=2808.005 E(IMPR)=55.390 E(VDW )=1880.304 E(ELEC)=-27967.458 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=87.449 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22175.812 grad(E)=1.092 E(BOND)=708.383 E(ANGL)=245.687 | | E(DIHE)=2807.925 E(IMPR)=55.607 E(VDW )=1882.282 E(ELEC)=-27971.396 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=87.272 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22175.941 grad(E)=0.798 E(BOND)=708.160 E(ANGL)=245.614 | | E(DIHE)=2807.942 E(IMPR)=55.280 E(VDW )=1881.799 E(ELEC)=-27970.454 | | E(HARM)=0.000 E(CDIH)=8.404 E(NCS )=0.000 E(NOE )=87.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22177.247 grad(E)=0.558 E(BOND)=708.665 E(ANGL)=245.797 | | E(DIHE)=2807.857 E(IMPR)=55.156 E(VDW )=1882.851 E(ELEC)=-27973.207 | | E(HARM)=0.000 E(CDIH)=8.421 E(NCS )=0.000 E(NOE )=87.214 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-22177.644 grad(E)=0.779 E(BOND)=709.383 E(ANGL)=246.125 | | E(DIHE)=2807.786 E(IMPR)=55.409 E(VDW )=1883.859 E(ELEC)=-27975.774 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=87.125 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-22178.585 grad(E)=1.252 E(BOND)=710.384 E(ANGL)=246.402 | | E(DIHE)=2807.598 E(IMPR)=56.113 E(VDW )=1886.030 E(ELEC)=-27980.430 | | E(HARM)=0.000 E(CDIH)=8.390 E(NCS )=0.000 E(NOE )=86.928 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-22178.789 grad(E)=0.850 E(BOND)=710.000 E(ANGL)=246.264 | | E(DIHE)=2807.651 E(IMPR)=55.582 E(VDW )=1885.376 E(ELEC)=-27979.051 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=86.985 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22180.074 grad(E)=0.638 E(BOND)=710.220 E(ANGL)=246.089 | | E(DIHE)=2807.636 E(IMPR)=55.518 E(VDW )=1887.022 E(ELEC)=-27981.749 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=86.860 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22180.093 grad(E)=0.716 E(BOND)=710.288 E(ANGL)=246.087 | | E(DIHE)=2807.635 E(IMPR)=55.600 E(VDW )=1887.253 E(ELEC)=-27982.121 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=86.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22181.450 grad(E)=0.515 E(BOND)=709.838 E(ANGL)=245.732 | | E(DIHE)=2807.627 E(IMPR)=55.277 E(VDW )=1888.694 E(ELEC)=-27983.710 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=86.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-22181.822 grad(E)=0.734 E(BOND)=709.694 E(ANGL)=245.595 | | E(DIHE)=2807.632 E(IMPR)=55.322 E(VDW )=1889.966 E(ELEC)=-27985.080 | | E(HARM)=0.000 E(CDIH)=8.310 E(NCS )=0.000 E(NOE )=86.738 | | 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= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-22182.983 grad(E)=1.273 E(BOND)=709.466 E(ANGL)=245.573 | | E(DIHE)=2807.227 E(IMPR)=55.946 E(VDW )=1892.714 E(ELEC)=-27988.990 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=86.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-22183.124 grad(E)=0.940 E(BOND)=709.424 E(ANGL)=245.515 | | E(DIHE)=2807.324 E(IMPR)=55.549 E(VDW )=1892.024 E(ELEC)=-27988.025 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=86.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22184.418 grad(E)=0.678 E(BOND)=709.627 E(ANGL)=245.877 | | E(DIHE)=2807.122 E(IMPR)=55.347 E(VDW )=1894.129 E(ELEC)=-27991.668 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=86.822 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22184.418 grad(E)=0.674 E(BOND)=709.624 E(ANGL)=245.874 | | E(DIHE)=2807.123 E(IMPR)=55.344 E(VDW )=1894.117 E(ELEC)=-27991.648 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=86.822 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22185.468 grad(E)=0.469 E(BOND)=709.328 E(ANGL)=245.745 | | E(DIHE)=2807.261 E(IMPR)=55.253 E(VDW )=1895.147 E(ELEC)=-27993.362 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=86.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-22185.947 grad(E)=0.636 E(BOND)=709.275 E(ANGL)=245.787 | | E(DIHE)=2807.451 E(IMPR)=55.386 E(VDW )=1896.480 E(ELEC)=-27995.533 | | E(HARM)=0.000 E(CDIH)=8.255 E(NCS )=0.000 E(NOE )=86.953 | | 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= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-22187.065 grad(E)=0.855 E(BOND)=708.527 E(ANGL)=245.039 | | E(DIHE)=2807.254 E(IMPR)=55.634 E(VDW )=1898.611 E(ELEC)=-27997.535 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=87.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-22187.099 grad(E)=0.724 E(BOND)=708.587 E(ANGL)=245.118 | | E(DIHE)=2807.280 E(IMPR)=55.490 E(VDW )=1898.295 E(ELEC)=-27997.243 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=87.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22188.074 grad(E)=0.857 E(BOND)=708.078 E(ANGL)=244.476 | | E(DIHE)=2807.082 E(IMPR)=55.636 E(VDW )=1900.028 E(ELEC)=-27998.965 | | E(HARM)=0.000 E(CDIH)=8.310 E(NCS )=0.000 E(NOE )=87.282 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22188.098 grad(E)=0.736 E(BOND)=708.114 E(ANGL)=244.542 | | E(DIHE)=2807.107 E(IMPR)=55.522 E(VDW )=1899.793 E(ELEC)=-27998.735 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=87.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22189.243 grad(E)=0.625 E(BOND)=708.067 E(ANGL)=244.303 | | E(DIHE)=2807.103 E(IMPR)=55.401 E(VDW )=1901.224 E(ELEC)=-28001.057 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=87.440 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22189.269 grad(E)=0.722 E(BOND)=708.099 E(ANGL)=244.288 | | E(DIHE)=2807.105 E(IMPR)=55.477 E(VDW )=1901.476 E(ELEC)=-28001.459 | | E(HARM)=0.000 E(CDIH)=8.272 E(NCS )=0.000 E(NOE )=87.472 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22190.232 grad(E)=0.875 E(BOND)=708.677 E(ANGL)=244.333 | | E(DIHE)=2807.186 E(IMPR)=55.616 E(VDW )=1903.039 E(ELEC)=-28004.949 | | E(HARM)=0.000 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=87.636 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22190.253 grad(E)=0.755 E(BOND)=708.574 E(ANGL)=244.309 | | E(DIHE)=2807.175 E(IMPR)=55.504 E(VDW )=1902.833 E(ELEC)=-28004.497 | | E(HARM)=0.000 E(CDIH)=8.234 E(NCS )=0.000 E(NOE )=87.614 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22191.414 grad(E)=0.586 E(BOND)=709.264 E(ANGL)=244.364 | | E(DIHE)=2807.205 E(IMPR)=55.303 E(VDW )=1904.149 E(ELEC)=-28007.634 | | E(HARM)=0.000 E(CDIH)=8.248 E(NCS )=0.000 E(NOE )=87.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22191.453 grad(E)=0.695 E(BOND)=709.467 E(ANGL)=244.410 | | E(DIHE)=2807.214 E(IMPR)=55.375 E(VDW )=1904.442 E(ELEC)=-28008.317 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=87.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22192.444 grad(E)=0.784 E(BOND)=709.808 E(ANGL)=244.204 | | E(DIHE)=2807.024 E(IMPR)=55.537 E(VDW )=1905.805 E(ELEC)=-28010.862 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=87.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22192.444 grad(E)=0.769 E(BOND)=709.798 E(ANGL)=244.205 | | E(DIHE)=2807.028 E(IMPR)=55.523 E(VDW )=1905.778 E(ELEC)=-28010.813 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=87.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22193.488 grad(E)=0.571 E(BOND)=709.853 E(ANGL)=243.822 | | E(DIHE)=2806.750 E(IMPR)=55.601 E(VDW )=1907.139 E(ELEC)=-28012.741 | | E(HARM)=0.000 E(CDIH)=8.457 E(NCS )=0.000 E(NOE )=87.633 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22193.490 grad(E)=0.601 E(BOND)=709.868 E(ANGL)=243.809 | | E(DIHE)=2806.735 E(IMPR)=55.635 E(VDW )=1907.215 E(ELEC)=-28012.847 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=87.630 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22194.446 grad(E)=0.427 E(BOND)=709.752 E(ANGL)=243.524 | | E(DIHE)=2806.728 E(IMPR)=55.711 E(VDW )=1908.068 E(ELEC)=-28014.238 | | E(HARM)=0.000 E(CDIH)=8.438 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-22194.770 grad(E)=0.606 E(BOND)=709.874 E(ANGL)=243.383 | | E(DIHE)=2806.728 E(IMPR)=55.979 E(VDW )=1908.949 E(ELEC)=-28015.642 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=87.518 | | 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= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-22195.825 grad(E)=0.904 E(BOND)=710.586 E(ANGL)=243.734 | | E(DIHE)=2806.808 E(IMPR)=56.182 E(VDW )=1910.618 E(ELEC)=-28019.519 | | E(HARM)=0.000 E(CDIH)=8.372 E(NCS )=0.000 E(NOE )=87.393 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-22195.858 grad(E)=0.765 E(BOND)=710.430 E(ANGL)=243.648 | | E(DIHE)=2806.795 E(IMPR)=56.059 E(VDW )=1910.366 E(ELEC)=-28018.945 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=87.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22196.636 grad(E)=0.886 E(BOND)=710.920 E(ANGL)=243.997 | | E(DIHE)=2806.787 E(IMPR)=56.104 E(VDW )=1911.784 E(ELEC)=-28021.893 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=87.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22196.705 grad(E)=0.667 E(BOND)=710.768 E(ANGL)=243.890 | | E(DIHE)=2806.788 E(IMPR)=55.936 E(VDW )=1911.465 E(ELEC)=-28021.240 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=87.312 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22197.642 grad(E)=0.467 E(BOND)=710.548 E(ANGL)=243.858 | | E(DIHE)=2806.773 E(IMPR)=55.782 E(VDW )=1912.291 E(ELEC)=-28022.508 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=87.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22197.908 grad(E)=0.649 E(BOND)=710.536 E(ANGL)=243.938 | | E(DIHE)=2806.765 E(IMPR)=55.882 E(VDW )=1913.038 E(ELEC)=-28023.627 | | E(HARM)=0.000 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=87.172 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-22198.378 grad(E)=1.138 E(BOND)=710.004 E(ANGL)=243.928 | | E(DIHE)=2806.814 E(IMPR)=56.164 E(VDW )=1914.615 E(ELEC)=-28025.347 | | E(HARM)=0.000 E(CDIH)=8.380 E(NCS )=0.000 E(NOE )=87.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-22198.627 grad(E)=0.676 E(BOND)=710.129 E(ANGL)=243.884 | | E(DIHE)=2806.793 E(IMPR)=55.774 E(VDW )=1914.024 E(ELEC)=-28024.713 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=87.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22199.489 grad(E)=0.479 E(BOND)=709.779 E(ANGL)=243.822 | | E(DIHE)=2806.800 E(IMPR)=55.623 E(VDW )=1915.040 E(ELEC)=-28025.948 | | E(HARM)=0.000 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=87.047 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22199.525 grad(E)=0.574 E(BOND)=709.742 E(ANGL)=243.835 | | E(DIHE)=2806.804 E(IMPR)=55.677 E(VDW )=1915.297 E(ELEC)=-28026.255 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=87.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22200.429 grad(E)=0.412 E(BOND)=709.890 E(ANGL)=243.990 | | E(DIHE)=2806.698 E(IMPR)=55.745 E(VDW )=1916.261 E(ELEC)=-28028.333 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=87.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-22200.606 grad(E)=0.569 E(BOND)=710.127 E(ANGL)=244.190 | | E(DIHE)=2806.632 E(IMPR)=55.967 E(VDW )=1916.928 E(ELEC)=-28029.743 | | E(HARM)=0.000 E(CDIH)=8.297 E(NCS )=0.000 E(NOE )=86.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-22201.628 grad(E)=0.711 E(BOND)=710.518 E(ANGL)=244.553 | | E(DIHE)=2806.551 E(IMPR)=55.968 E(VDW )=1918.604 E(ELEC)=-28033.113 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=86.970 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22201.630 grad(E)=0.682 E(BOND)=710.489 E(ANGL)=244.529 | | E(DIHE)=2806.554 E(IMPR)=55.951 E(VDW )=1918.536 E(ELEC)=-28032.978 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=86.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22202.093 grad(E)=1.031 E(BOND)=710.820 E(ANGL)=244.723 | | E(DIHE)=2806.593 E(IMPR)=55.946 E(VDW )=1920.237 E(ELEC)=-28035.772 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=86.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-22202.291 grad(E)=0.624 E(BOND)=710.644 E(ANGL)=244.617 | | E(DIHE)=2806.578 E(IMPR)=55.693 E(VDW )=1919.629 E(ELEC)=-28034.786 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=86.978 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22203.116 grad(E)=0.424 E(BOND)=710.474 E(ANGL)=244.349 | | E(DIHE)=2806.548 E(IMPR)=55.485 E(VDW )=1920.535 E(ELEC)=-28035.880 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=86.994 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22203.346 grad(E)=0.582 E(BOND)=710.489 E(ANGL)=244.225 | | E(DIHE)=2806.527 E(IMPR)=55.481 E(VDW )=1921.341 E(ELEC)=-28036.832 | | E(HARM)=0.000 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=87.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-22203.995 grad(E)=0.843 E(BOND)=710.628 E(ANGL)=244.242 | | E(DIHE)=2806.374 E(IMPR)=55.663 E(VDW )=1922.762 E(ELEC)=-28039.160 | | E(HARM)=0.000 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=87.073 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-22204.052 grad(E)=0.644 E(BOND)=710.559 E(ANGL)=244.214 | | E(DIHE)=2806.407 E(IMPR)=55.490 E(VDW )=1922.443 E(ELEC)=-28038.644 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=87.058 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22204.842 grad(E)=0.509 E(BOND)=710.849 E(ANGL)=244.418 | | E(DIHE)=2806.377 E(IMPR)=55.383 E(VDW )=1923.483 E(ELEC)=-28040.899 | | E(HARM)=0.000 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=87.124 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22204.853 grad(E)=0.571 E(BOND)=710.913 E(ANGL)=244.461 | | E(DIHE)=2806.373 E(IMPR)=55.416 E(VDW )=1923.623 E(ELEC)=-28041.199 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=87.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22205.540 grad(E)=0.567 E(BOND)=711.102 E(ANGL)=244.507 | | E(DIHE)=2806.373 E(IMPR)=55.564 E(VDW )=1924.513 E(ELEC)=-28043.243 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=87.216 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22205.545 grad(E)=0.622 E(BOND)=711.134 E(ANGL)=244.519 | | E(DIHE)=2806.373 E(IMPR)=55.618 E(VDW )=1924.604 E(ELEC)=-28043.449 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=87.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22206.272 grad(E)=0.533 E(BOND)=711.167 E(ANGL)=244.380 | | E(DIHE)=2806.322 E(IMPR)=55.721 E(VDW )=1925.608 E(ELEC)=-28045.207 | | E(HARM)=0.000 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=87.330 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22206.274 grad(E)=0.560 E(BOND)=711.177 E(ANGL)=244.378 | | E(DIHE)=2806.319 E(IMPR)=55.746 E(VDW )=1925.661 E(ELEC)=-28045.298 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=87.336 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22206.978 grad(E)=0.499 E(BOND)=710.957 E(ANGL)=244.050 | | E(DIHE)=2806.243 E(IMPR)=55.653 E(VDW )=1926.497 E(ELEC)=-28046.155 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=87.417 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22207.003 grad(E)=0.601 E(BOND)=710.938 E(ANGL)=243.993 | | E(DIHE)=2806.227 E(IMPR)=55.709 E(VDW )=1926.693 E(ELEC)=-28046.353 | | E(HARM)=0.000 E(CDIH)=8.352 E(NCS )=0.000 E(NOE )=87.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22207.593 grad(E)=0.719 E(BOND)=710.908 E(ANGL)=243.671 | | E(DIHE)=2806.126 E(IMPR)=55.677 E(VDW )=1927.740 E(ELEC)=-28047.577 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=87.525 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22207.616 grad(E)=0.597 E(BOND)=710.891 E(ANGL)=243.708 | | E(DIHE)=2806.142 E(IMPR)=55.607 E(VDW )=1927.570 E(ELEC)=-28047.381 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=87.511 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22208.380 grad(E)=0.397 E(BOND)=711.093 E(ANGL)=243.509 | | E(DIHE)=2806.066 E(IMPR)=55.329 E(VDW )=1928.467 E(ELEC)=-28048.804 | | E(HARM)=0.000 E(CDIH)=8.390 E(NCS )=0.000 E(NOE )=87.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-22208.434 grad(E)=0.493 E(BOND)=711.222 E(ANGL)=243.479 | | E(DIHE)=2806.044 E(IMPR)=55.333 E(VDW )=1928.781 E(ELEC)=-28049.293 | | E(HARM)=0.000 E(CDIH)=8.411 E(NCS )=0.000 E(NOE )=87.590 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-22209.201 grad(E)=0.367 E(BOND)=711.476 E(ANGL)=243.385 | | E(DIHE)=2805.985 E(IMPR)=55.223 E(VDW )=1929.598 E(ELEC)=-28050.957 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=87.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-22209.336 grad(E)=0.508 E(BOND)=711.772 E(ANGL)=243.411 | | E(DIHE)=2805.953 E(IMPR)=55.251 E(VDW )=1930.121 E(ELEC)=-28051.998 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=87.655 | | 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= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-22209.645 grad(E)=1.099 E(BOND)=711.694 E(ANGL)=243.099 | | E(DIHE)=2806.031 E(IMPR)=55.830 E(VDW )=1931.412 E(ELEC)=-28053.731 | | E(HARM)=0.000 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=87.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0002 ----------------------- | Etotal =-22209.880 grad(E)=0.632 E(BOND)=711.660 E(ANGL)=243.181 | | E(DIHE)=2805.999 E(IMPR)=55.361 E(VDW )=1930.895 E(ELEC)=-28053.046 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=87.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22210.543 grad(E)=0.403 E(BOND)=711.454 E(ANGL)=242.973 | | E(DIHE)=2806.066 E(IMPR)=55.258 E(VDW )=1931.674 E(ELEC)=-28053.923 | | E(HARM)=0.000 E(CDIH)=8.380 E(NCS )=0.000 E(NOE )=87.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22210.577 grad(E)=0.483 E(BOND)=711.440 E(ANGL)=242.944 | | E(DIHE)=2806.086 E(IMPR)=55.299 E(VDW )=1931.897 E(ELEC)=-28054.168 | | E(HARM)=0.000 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=87.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22211.142 grad(E)=0.420 E(BOND)=711.303 E(ANGL)=242.904 | | E(DIHE)=2806.085 E(IMPR)=55.217 E(VDW )=1932.476 E(ELEC)=-28055.068 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=87.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-22211.242 grad(E)=0.612 E(BOND)=711.283 E(ANGL)=242.920 | | E(DIHE)=2806.086 E(IMPR)=55.301 E(VDW )=1932.848 E(ELEC)=-28055.634 | | E(HARM)=0.000 E(CDIH)=8.423 E(NCS )=0.000 E(NOE )=87.531 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22211.759 grad(E)=0.636 E(BOND)=711.471 E(ANGL)=243.151 | | E(DIHE)=2806.077 E(IMPR)=55.134 E(VDW )=1933.777 E(ELEC)=-28057.372 | | E(HARM)=0.000 E(CDIH)=8.502 E(NCS )=0.000 E(NOE )=87.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22211.786 grad(E)=0.507 E(BOND)=711.411 E(ANGL)=243.093 | | E(DIHE)=2806.078 E(IMPR)=55.088 E(VDW )=1933.605 E(ELEC)=-28057.054 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=87.507 | | 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 826633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22212.334 grad(E)=0.351 E(BOND)=711.612 E(ANGL)=243.242 | | E(DIHE)=2806.098 E(IMPR)=54.939 E(VDW )=1934.041 E(ELEC)=-28058.221 | | E(HARM)=0.000 E(CDIH)=8.471 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-22212.509 grad(E)=0.479 E(BOND)=711.912 E(ANGL)=243.447 | | E(DIHE)=2806.121 E(IMPR)=54.964 E(VDW )=1934.471 E(ELEC)=-28059.348 | | E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=87.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-22213.247 grad(E)=0.419 E(BOND)=712.128 E(ANGL)=243.243 | | E(DIHE)=2806.115 E(IMPR)=55.043 E(VDW )=1935.088 E(ELEC)=-28060.670 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=87.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22213.260 grad(E)=0.477 E(BOND)=712.194 E(ANGL)=243.232 | | E(DIHE)=2806.116 E(IMPR)=55.097 E(VDW )=1935.186 E(ELEC)=-28060.874 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=87.394 | | 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= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-22213.744 grad(E)=0.809 E(BOND)=711.994 E(ANGL)=242.711 | | E(DIHE)=2805.999 E(IMPR)=55.528 E(VDW )=1935.765 E(ELEC)=-28061.523 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=87.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-22213.813 grad(E)=0.585 E(BOND)=712.001 E(ANGL)=242.820 | | E(DIHE)=2806.028 E(IMPR)=55.302 E(VDW )=1935.611 E(ELEC)=-28061.355 | | E(HARM)=0.000 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=87.368 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22214.351 grad(E)=0.482 E(BOND)=711.876 E(ANGL)=242.666 | | E(DIHE)=2805.944 E(IMPR)=55.286 E(VDW )=1936.023 E(ELEC)=-28061.946 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=87.371 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22214.351 grad(E)=0.469 E(BOND)=711.876 E(ANGL)=242.668 | | E(DIHE)=2805.946 E(IMPR)=55.277 E(VDW )=1936.011 E(ELEC)=-28061.930 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=87.371 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22214.851 grad(E)=0.367 E(BOND)=711.778 E(ANGL)=242.803 | | E(DIHE)=2805.931 E(IMPR)=55.181 E(VDW )=1936.294 E(ELEC)=-28062.605 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=87.383 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-22214.965 grad(E)=0.540 E(BOND)=711.775 E(ANGL)=242.952 | | E(DIHE)=2805.922 E(IMPR)=55.238 E(VDW )=1936.513 E(ELEC)=-28063.114 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=87.392 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22215.401 grad(E)=0.671 E(BOND)=711.765 E(ANGL)=243.466 | | E(DIHE)=2805.911 E(IMPR)=55.149 E(VDW )=1936.970 E(ELEC)=-28064.415 | | E(HARM)=0.000 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=87.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-22215.441 grad(E)=0.507 E(BOND)=711.743 E(ANGL)=243.334 | | E(DIHE)=2805.913 E(IMPR)=55.076 E(VDW )=1936.865 E(ELEC)=-28064.123 | | E(HARM)=0.000 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=87.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22215.982 grad(E)=0.396 E(BOND)=711.557 E(ANGL)=243.519 | | E(DIHE)=2805.903 E(IMPR)=54.928 E(VDW )=1937.073 E(ELEC)=-28064.780 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=87.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-22216.030 grad(E)=0.515 E(BOND)=711.527 E(ANGL)=243.618 | | E(DIHE)=2805.901 E(IMPR)=54.956 E(VDW )=1937.159 E(ELEC)=-28065.039 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=87.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22216.486 grad(E)=0.607 E(BOND)=711.229 E(ANGL)=243.580 | | E(DIHE)=2805.857 E(IMPR)=54.990 E(VDW )=1937.444 E(ELEC)=-28065.577 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=87.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22216.510 grad(E)=0.487 E(BOND)=711.262 E(ANGL)=243.574 | | E(DIHE)=2805.865 E(IMPR)=54.915 E(VDW )=1937.390 E(ELEC)=-28065.479 | | E(HARM)=0.000 E(CDIH)=8.478 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22217.032 grad(E)=0.365 E(BOND)=711.063 E(ANGL)=243.367 | | E(DIHE)=2805.746 E(IMPR)=54.989 E(VDW )=1937.649 E(ELEC)=-28065.864 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=87.516 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-22217.058 grad(E)=0.445 E(BOND)=711.041 E(ANGL)=243.329 | | E(DIHE)=2805.715 E(IMPR)=55.069 E(VDW )=1937.722 E(ELEC)=-28065.969 | | E(HARM)=0.000 E(CDIH)=8.511 E(NCS )=0.000 E(NOE )=87.524 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-22217.551 grad(E)=0.486 E(BOND)=711.180 E(ANGL)=243.247 | | E(DIHE)=2805.624 E(IMPR)=55.183 E(VDW )=1938.008 E(ELEC)=-28066.810 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=87.538 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22217.554 grad(E)=0.521 E(BOND)=711.199 E(ANGL)=243.247 | | E(DIHE)=2805.617 E(IMPR)=55.211 E(VDW )=1938.030 E(ELEC)=-28066.872 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=87.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22217.931 grad(E)=0.581 E(BOND)=711.674 E(ANGL)=243.426 | | E(DIHE)=2805.498 E(IMPR)=55.341 E(VDW )=1938.348 E(ELEC)=-28068.217 | | E(HARM)=0.000 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=87.548 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22217.954 grad(E)=0.459 E(BOND)=711.565 E(ANGL)=243.379 | | E(DIHE)=2805.521 E(IMPR)=55.252 E(VDW )=1938.285 E(ELEC)=-28067.957 | | E(HARM)=0.000 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=87.546 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22218.416 grad(E)=0.303 E(BOND)=711.790 E(ANGL)=243.462 | | E(DIHE)=2805.387 E(IMPR)=55.200 E(VDW )=1938.466 E(ELEC)=-28068.728 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=87.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22218.544 grad(E)=0.403 E(BOND)=712.079 E(ANGL)=243.590 | | E(DIHE)=2805.273 E(IMPR)=55.264 E(VDW )=1938.630 E(ELEC)=-28069.401 | | E(HARM)=0.000 E(CDIH)=8.487 E(NCS )=0.000 E(NOE )=87.533 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-22219.099 grad(E)=0.399 E(BOND)=711.941 E(ANGL)=243.491 | | E(DIHE)=2805.250 E(IMPR)=55.056 E(VDW )=1938.878 E(ELEC)=-28069.738 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=87.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22219.127 grad(E)=0.500 E(BOND)=711.944 E(ANGL)=243.491 | | E(DIHE)=2805.245 E(IMPR)=55.045 E(VDW )=1938.952 E(ELEC)=-28069.832 | | E(HARM)=0.000 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=87.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-22219.274 grad(E)=0.870 E(BOND)=711.984 E(ANGL)=243.378 | | E(DIHE)=2805.279 E(IMPR)=55.150 E(VDW )=1939.291 E(ELEC)=-28070.424 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=87.596 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-22219.461 grad(E)=0.451 E(BOND)=711.932 E(ANGL)=243.401 | | E(DIHE)=2805.263 E(IMPR)=54.922 E(VDW )=1939.143 E(ELEC)=-28070.172 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=87.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22219.877 grad(E)=0.309 E(BOND)=711.959 E(ANGL)=243.264 | | E(DIHE)=2805.252 E(IMPR)=54.869 E(VDW )=1939.317 E(ELEC)=-28070.617 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=87.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-22220.023 grad(E)=0.424 E(BOND)=712.086 E(ANGL)=243.182 | | E(DIHE)=2805.243 E(IMPR)=54.922 E(VDW )=1939.505 E(ELEC)=-28071.076 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=87.643 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-22220.366 grad(E)=0.671 E(BOND)=712.260 E(ANGL)=243.079 | | E(DIHE)=2805.134 E(IMPR)=55.200 E(VDW )=1939.763 E(ELEC)=-28072.023 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=87.721 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-22220.401 grad(E)=0.506 E(BOND)=712.200 E(ANGL)=243.090 | | E(DIHE)=2805.159 E(IMPR)=55.057 E(VDW )=1939.702 E(ELEC)=-28071.803 | | E(HARM)=0.000 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=87.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22220.838 grad(E)=0.340 E(BOND)=712.251 E(ANGL)=242.950 | | E(DIHE)=2805.064 E(IMPR)=55.136 E(VDW )=1939.870 E(ELEC)=-28072.390 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=87.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22220.849 grad(E)=0.392 E(BOND)=712.280 E(ANGL)=242.936 | | E(DIHE)=2805.047 E(IMPR)=55.187 E(VDW )=1939.903 E(ELEC)=-28072.499 | | E(HARM)=0.000 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=87.775 | | 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 =-22221.237 grad(E)=0.279 E(BOND)=712.064 E(ANGL)=242.590 | | E(DIHE)=2805.036 E(IMPR)=55.205 E(VDW )=1940.027 E(ELEC)=-28072.488 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=87.796 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22221.326 grad(E)=0.390 E(BOND)=711.958 E(ANGL)=242.365 | | E(DIHE)=2805.029 E(IMPR)=55.319 E(VDW )=1940.126 E(ELEC)=-28072.477 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=87.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-22221.788 grad(E)=0.451 E(BOND)=711.715 E(ANGL)=241.976 | | E(DIHE)=2804.996 E(IMPR)=55.368 E(VDW )=1940.306 E(ELEC)=-28072.549 | | E(HARM)=0.000 E(CDIH)=8.591 E(NCS )=0.000 E(NOE )=87.809 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22221.788 grad(E)=0.443 E(BOND)=711.716 E(ANGL)=241.981 | | E(DIHE)=2804.997 E(IMPR)=55.363 E(VDW )=1940.302 E(ELEC)=-28072.548 | | E(HARM)=0.000 E(CDIH)=8.590 E(NCS )=0.000 E(NOE )=87.809 | | 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 | ------------------------------------------------------------------------------- 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= 2.783 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.683 E(NOE)= 23.336 NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.783 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.683 E(NOE)= 23.336 NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.783 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.683 E(NOE)= 23.336 NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.317 E(NOE)= 5.011 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.783 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.683 E(NOE)= 23.336 NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.921 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.392 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.252 E(NOE)= 3.184 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.317 E(NOE)= 5.011 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.375 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.205 E(NOE)= 2.100 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.311 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.231 E(NOE)= 2.674 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.568 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.218 E(NOE)= 2.386 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.783 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.683 E(NOE)= 23.336 NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (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= 2.905 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.105 E(NOE)= 0.553 ========== 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)= 0.540 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.963 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.163 E(NOE)= 1.322 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.986 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.126 E(NOE)= 0.796 ========== 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)= 0.691 ========== 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)= 2.921 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.146 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.184 E(NOE)= 1.698 ========== spectrum 1 restraint 54 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.515 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.155 E(NOE)= 1.206 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.550 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.392 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.252 E(NOE)= 3.184 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.214 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.317 E(NOE)= 5.011 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.610 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.160 E(NOE)= 1.275 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.513 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.123 E(NOE)= 0.757 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.238 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.742 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.442 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.172 E(NOE)= 1.480 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.728 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.178 E(NOE)= 1.578 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.870 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.375 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.205 E(NOE)= 2.100 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.824 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.913 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.230 ========== 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)= 0.719 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.138 E(NOE)= 0.955 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.472 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.112 E(NOE)= 0.633 ========== spectrum 1 restraint 668 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB1 R= 3.823 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.123 E(NOE)= 0.755 ========== 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)= 0.936 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.451 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.151 E(NOE)= 1.133 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.183 E(NOE)= 1.681 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.467 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.167 E(NOE)= 1.402 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.570 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.120 E(NOE)= 0.714 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.676 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.196 E(NOE)= 1.912 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.375 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.165 E(NOE)= 1.359 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.412 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.172 E(NOE)= 1.473 ========== 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)= 0.632 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.311 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.231 E(NOE)= 2.674 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.554 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.104 E(NOE)= 0.541 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.568 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.218 E(NOE)= 2.386 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.783 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.683 E(NOE)= 23.336 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.271 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.171 E(NOE)= 1.456 NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 42 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(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 $RMS_NOE set to 0.345877E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 45 PHE N 45 PHE CA 45 PHE C 46 THR N Dihedral= 113.338 Energy= 0.010 C= 1.000 Equil= 132.000 Delta= 5.662 Range= 13.000 Exponent= 2 ======================================== 45 PHE C 46 THR N 46 THR CA 46 THR C Dihedral= -160.301 Energy= 0.009 C= 1.000 Equil= -139.000 Delta= 5.301 Range= 16.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 2 RMS deviation= 0.873 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.873029 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 2.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.272 1.329 -0.057 0.821 250.000 ( 40 N | 40 CA ) 1.379 1.458 -0.079 1.545 250.000 ( 39 C | 40 N ) 1.271 1.329 -0.058 0.835 250.000 ( 56 CA | 56 CB ) 1.592 1.540 0.052 0.669 250.000 ( 95 C | 96 N ) 1.276 1.329 -0.053 0.691 250.000 ( 97 N | 97 CA ) 1.398 1.458 -0.060 0.903 250.000 ( 98 N | 98 CA ) 1.407 1.458 -0.051 0.645 250.000 ( 97 C | 98 N ) 1.272 1.329 -0.057 0.803 250.000 ( 99 CA | 99 C ) 1.470 1.525 -0.055 0.757 250.000 ( 111 CG | 111 CD ) 1.465 1.520 -0.055 0.767 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189663E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 CD2 | 3 NE2 | 3 HE2 ) 120.241 125.505 -5.264 0.422 50.000 ( 7 HE2 | 7 NE2 | 7 CE1 ) 120.115 125.190 -5.075 0.392 50.000 ( 9 N | 9 CA | 9 C ) 105.921 111.140 -5.219 2.074 250.000 ( 30 HN | 30 N | 30 CA ) 114.175 119.237 -5.061 0.390 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.010 109.283 -5.273 0.424 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.463 109.283 -5.820 0.516 50.000 ( 38 HN | 38 N | 38 CA ) 113.253 119.237 -5.984 0.545 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.758 108.724 -6.966 0.739 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.020 108.724 5.296 0.427 50.000 ( 39 HB | 39 CB | 39 OG1 ) 115.002 108.693 6.309 0.606 50.000 ( 40 HN | 40 N | 40 CA ) 113.979 119.237 -5.258 0.421 50.000 ( 40 CA | 40 CB | 40 HB2 ) 103.126 109.283 -6.157 0.577 50.000 ( 56 CA | 56 CB | 56 CG1 ) 115.391 110.382 5.009 1.910 250.000 ( 56 CB | 56 CA | 56 C ) 114.254 109.075 5.179 2.042 250.000 ( 74 HN | 74 N | 74 CA ) 113.724 119.237 -5.512 0.463 50.000 ( 80 HN | 80 N | 80 CA ) 113.409 119.237 -5.828 0.517 50.000 ( 98 HA | 98 CA | 98 C ) 114.858 108.991 5.866 0.524 50.000 ( 100 N | 100 CA | 100 HA ) 100.011 108.051 -8.040 0.984 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.187 109.283 -7.096 0.767 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.089 125.190 -6.100 0.567 50.000 ( 123 HN | 123 N | 123 CA ) 111.928 119.237 -7.309 0.814 50.000 ( 122 C | 123 N | 123 HN ) 126.203 119.249 6.954 0.736 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.066 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06569 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 174.740 180.000 5.260 0.843 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.668 180.000 5.332 0.866 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.693 180.000 5.307 0.858 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.397 180.000 5.603 0.956 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.859 180.000 -5.141 0.805 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.191 180.000 5.809 1.028 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.555 180.000 7.445 1.689 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.201 180.000 -5.799 1.025 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 174.396 180.000 5.604 0.957 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.621 180.000 -6.379 1.240 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.869 180.000 5.131 0.802 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 171.483 180.000 8.517 2.210 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -173.101 180.000 -6.899 1.450 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 173.073 180.000 6.927 1.462 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) 173.951 180.000 6.049 1.114 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -174.149 180.000 -5.851 1.043 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.164 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.16399 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 2.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5983 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5983 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 202380 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4371.214 grad(E)=2.476 E(BOND)=64.391 E(ANGL)=189.426 | | E(DIHE)=560.999 E(IMPR)=55.363 E(VDW )=-533.748 E(ELEC)=-4804.046 | | E(HARM)=0.000 E(CDIH)=8.590 E(NCS )=0.000 E(NOE )=87.809 | | 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 | ------------------------------------------------------------------------------- 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 5983 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_10.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= 5983 current= 0 HEAP: maximum use= 2766939 current use= 822672 X-PLOR: total CPU time= 3432.0099 s X-PLOR: entry time at 16:32:11 10-Sep-04 X-PLOR: exit time at 17:29:27 10-Sep-04